/15H2O/14H2OH3O/water CONF68

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.695806	0.405326	1.103076
H	-0.410167	2.045548	-1.304296
H	-2.313882	-1.094954	1.045319
O	-0.246680	1.221337	1.631313
H	0.141030	1.484776	0.777784
O	1.839900	-3.440413	0.282363
H	2.190151	-4.330890	0.196484
H	0.489115	0.852160	2.161615
H	1.068199	-3.428803	-0.292685
O	0.518643	1.881412	-1.015894
H	1.044542	2.670462	-1.291751
O	-1.348605	-1.220581	1.102306
H	-0.981352	-0.319433	1.258735
O	-0.848714	-1.736936	-1.503222
H	-1.639266	-1.316408	-1.898553
H	-2.190465	1.936339	1.342163
O	1.146238	-0.331573	-2.077259
H	0.322046	-0.931919	-1.856637
H	0.938027	0.590761	-1.676326
O	3.134364	-1.277074	-0.894865
H	3.360773	-0.656121	-0.154972
H	2.791575	-2.082587	-0.459516
O	-3.027662	2.118094	0.891942
H	-3.462855	1.245171	0.833015
H	1.982470	-0.718405	-1.580976
O	0.558258	-2.532594	2.634613
H	1.050489	-2.941278	1.899558
H	-0.243076	-2.177524	2.205209
O	-2.099645	2.132631	-1.625632
H	-2.475663	2.224294	-0.712287
H	-2.390267	2.910402	-2.113311
O	1.766640	-0.165183	2.922830
H	1.369461	-1.073467	2.860331
H	1.980931	-0.028602	3.851544
O	1.957713	4.034209	-1.782857
H	2.758469	3.683781	-2.191511
H	2.264359	4.442955	-0.964132
O	-3.959311	-0.460176	0.459854
H	-3.824058	-0.481168	-0.510030
H	-4.850314	-0.789256	0.613464
O	-3.138158	-0.314325	-2.168384
H	-2.799393	0.606645	-2.103210
H	4.549147	0.151004	1.473938
H	-3.707449	-0.337249	-2.943989
H	3.041682	0.181103	1.803339
H	-0.975158	-1.596292	-0.532753

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.964577
O1	H45	0.984135
H2	O10	0.986308
H3	O12	0.975084
O4	H8	0.979238
O4	H5	0.973771
O6	H7	0.960729
O6	H9	0.962464
O10	H11	0.987556
O12	H13	0.985603
O14	H46	0.988726
O14	H15	0.978827
H16	O23	0.967798
O17	H25	1.046527
O17	H19	1.027034
O17	H18	1.043255
O20	H21	0.992112
O20	H22	0.977693
O23	H24	0.977169
O26	H27	0.974484
O26	H28	0.976012
O29	H30	0.991963
O29	H31	0.962922
O32	H34	0.962852
O32	H33	0.993296
O35	H37	0.965099
O35	H36	0.964888
O38	H39	0.979494
O38	H40	0.962173
O41	H42	0.983461
O41	H44	0.962383

Solvation input


CPCM Dielectric	-0.15857045Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79682884	Eh
Nuclear Repulsion	1465.70767277	Eh
Electronic Energy	-2610.50450162	Eh
One Electron Energy	-4482.69530148	Eh
Two Electron Energy	1872.19079986	Eh
Potential Energy	-2282.21938502	Eh
Kinetic Energy	1137.42255618	Eh
Virial Ratio	2.00648332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67590	0.40252	-0.27338
y	0.05954	-0.00873	0.05081
z	-0.15105	-1.04480	-1.19586
μ [Debye]			3.12072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79682884	Eh
Dispersion correction	-0.02046222	Eh
Final Single Point Energy	-1144.67194516	Eh
CPCM Dielectric	-0.15857045	Eh
Nuclear Repulsion	1465.70767277	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.698466	0.406073	1.103831
H	-0.409876	2.048517	-1.304710
H	-2.316149	-1.097819	1.044520
O	-0.248590	1.220421	1.627282
H	0.142088	1.484395	0.774770
O	1.833252	-3.437703	0.275867
H	2.199699	-4.325870	0.202262
H	0.486181	0.853634	2.159918
H	1.060717	-3.444767	-0.300958
O	0.518047	1.882733	-1.015411
H	1.044957	2.670854	-1.290306
O	-1.350785	-1.223776	1.100042
H	-0.984300	-0.321673	1.253377
O	-0.847398	-1.738432	-1.503569
H	-1.637182	-1.318532	-1.900981
H	-2.191059	1.937721	1.345925
O	1.146242	-0.329964	-2.076184
H	0.323113	-0.930496	-1.855189
H	0.940097	0.591021	-1.672152
O	3.133682	-1.276213	-0.893885
H	3.361675	-0.656600	-0.153753
H	2.789069	-2.081313	-0.459385
O	-3.026803	2.119731	0.893881
H	-3.460490	1.245634	0.834163
H	1.982850	-0.719180	-1.582646
O	0.563016	-2.530247	2.635791
H	1.056152	-2.939669	1.902525
H	-0.238289	-2.178326	2.203962
O	-2.102255	2.134621	-1.625136
H	-2.475623	2.225701	-0.710863
H	-2.393966	2.913011	-2.111486
O	1.768262	-0.159952	2.923148
H	1.371836	-1.068020	2.862752
H	1.979161	-0.020248	3.851801
O	1.960905	4.030659	-1.778729
H	2.761135	3.684199	-2.187523
H	2.269719	4.444859	-0.965981
O	-3.962567	-0.460405	0.459992
H	-3.824438	-0.480902	-0.509475
H	-4.853853	-0.789625	0.611822
O	-3.136791	-0.316197	-2.167660
H	-2.799689	0.605204	-2.103210
H	4.545125	0.138947	1.475605
H	-3.708400	-0.339597	-2.941638
H	3.038391	0.182567	1.796773
H	-0.977456	-1.599790	-0.533371

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962499
O1	H45	0.982763
H2	O10	0.986012
H3	O12	0.975128
O4	H8	0.978837
O4	H5	0.974212
O6	H7	0.963609
O6	H9	0.964151
O10	H11	0.987085
O12	H13	0.985704
O14	H46	0.988646
O14	H15	0.978780
H16	O23	0.967440
O17	H25	1.046414
O17	H19	1.026621
O17	H18	1.042602
O20	H21	0.991815
O20	H22	0.977617
O23	H24	0.977597
O26	H27	0.973904
O26	H28	0.975917
O29	H30	0.991763
O29	H31	0.963080
O32	H34	0.962493
O32	H33	0.992667
O35	H37	0.963061
O35	H36	0.963076
O38	H39	0.979472
O38	H40	0.962200
O41	H42	0.983245
O41	H44	0.962458

Solvation input


CPCM Dielectric	-0.15821722Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79682677	Eh
Nuclear Repulsion	1465.67026961	Eh
Electronic Energy	-2610.46709638	Eh
One Electron Energy	-4482.64039936	Eh
Two Electron Energy	1872.17330298	Eh
Potential Energy	-2282.22646682	Eh
Kinetic Energy	1137.42964005	Eh
Virial Ratio	2.00647705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67056	0.40824	-0.26232
y	0.04123	-0.00864	0.03259
z	-0.14865	-1.04408	-1.19273
μ [Debye]			3.10525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79682677	Eh
Dispersion correction	-0.02045686	Eh
Final Single Point Energy	-1144.67201946	Eh
CPCM Dielectric	-0.15821722	Eh
Nuclear Repulsion	1465.67026961	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.703633	0.403924	1.104165
H	-0.408468	2.053878	-1.303983
H	-2.319141	-1.103637	1.042216
O	-0.253360	1.218696	1.620381
H	0.139575	1.484436	0.768932
O	1.826206	-3.438251	0.267889
H	2.213698	-4.320492	0.208427
H	0.481449	0.856260	2.155124
H	1.054510	-3.469351	-0.311618
O	0.518257	1.884408	-1.014210
H	1.047863	2.671712	-1.285990
O	-1.353679	-1.229814	1.096075
H	-0.988522	-0.326827	1.247213
O	-0.845232	-1.742039	-1.504965
H	-1.634590	-1.322884	-1.903693
H	-2.190711	1.938092	1.349291
O	1.146550	-0.328270	-2.075261
H	0.323850	-0.928664	-1.856169
H	0.938176	0.593377	-1.674743
O	3.131566	-1.277165	-0.893309
H	3.362407	-0.658370	-0.153850
H	2.781967	-2.080407	-0.458967
O	-3.026159	2.121734	0.897572
H	-3.459331	1.247244	0.837294
H	1.980264	-0.716869	-1.576623
O	0.570946	-2.526846	2.637594
H	1.061361	-2.935734	1.902807
H	-0.231868	-2.176946	2.207576
O	-2.105662	2.138399	-1.624018
H	-2.477420	2.227664	-0.709142
H	-2.399735	2.917045	-2.108667
O	1.769180	-0.150412	2.923458
H	1.376813	-1.059507	2.864313
H	1.975854	-0.007111	3.852341
O	1.966527	4.026959	-1.773030
H	2.766771	3.683505	-2.182148
H	2.277741	4.447894	-0.965856
O	-3.966923	-0.460247	0.459990
H	-3.825369	-0.480966	-0.508911
H	-4.858658	-0.789257	0.609697
O	-3.134854	-0.318581	-2.166354
H	-2.800151	0.603445	-2.102772
H	4.542944	0.120128	1.477840
H	-3.709783	-0.342594	-2.937926
H	3.036855	0.191475	1.792750
H	-0.977492	-1.603862	-0.534973

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.961570
O1	H45	0.981772
H2	O10	0.985651
H3	O12	0.975161
O4	H8	0.978394
O4	H5	0.974670
O6	H7	0.965420
O6	H9	0.965562
O10	H11	0.987013
O12	H13	0.985681
O14	H46	0.988671
O14	H15	0.978653
H16	O23	0.967341
O17	H25	1.046293
O17	H19	1.026288
O17	H18	1.041782
O20	H21	0.991461
O20	H22	0.977788
O23	H24	0.977755
O26	H27	0.973452
O26	H28	0.975631
O29	H30	0.991549
O29	H31	0.963148
O32	H34	0.962327
O32	H33	0.991919
O35	H37	0.962066
O35	H36	0.962148
O38	H39	0.979406
O38	H40	0.962212
O41	H42	0.982955
O41	H44	0.962519

Solvation input


CPCM Dielectric	-0.15794032Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79679507	Eh
Nuclear Repulsion	1465.40191266	Eh
Electronic Energy	-2610.19870774	Eh
One Electron Energy	-4482.13231540	Eh
Two Electron Energy	1871.93360766	Eh
Potential Energy	-2282.23079248	Eh
Kinetic Energy	1137.43399741	Eh
Virial Ratio	2.00647316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67138	0.42026	-0.25111
y	0.03830	-0.00904	0.02926
z	-0.14034	-1.04273	-1.18306
μ [Debye]			3.07500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79679507	Eh
Dispersion correction	-0.02044399	Eh
Final Single Point Energy	-1144.6720902	Eh
CPCM Dielectric	-0.15794032	Eh
Nuclear Repulsion	1465.40191266	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.711873	0.400903	1.105431
H	-0.407831	2.060449	-1.305874
H	-2.322279	-1.111472	1.039123
O	-0.261531	1.216924	1.610780
H	0.133731	1.483942	0.760308
O	1.819859	-3.443722	0.260344
H	2.229654	-4.317254	0.213095
H	0.473478	0.860542	2.148683
H	1.050361	-3.499755	-0.321383
O	0.516815	1.889023	-1.012326
H	1.049894	2.675297	-1.281095
O	-1.356765	-1.237867	1.091168
H	-0.992819	-0.334063	1.239209
O	-0.842318	-1.746707	-1.507330
H	-1.630773	-1.327254	-1.907044
H	-2.189831	1.936948	1.351961
O	1.145575	-0.323277	-2.075277
H	0.327657	-0.927520	-1.853034
H	0.939377	0.595613	-1.668322
O	3.125843	-1.279380	-0.891069
H	3.358627	-0.661236	-0.151983
H	2.768095	-2.080244	-0.457929
O	-3.026257	2.123582	0.902945
H	-3.459932	1.249559	0.841577
H	1.984596	-0.713934	-1.586419
O	0.582347	-2.521349	2.639494
H	1.068349	-2.929937	1.901887
H	-0.224027	-2.175929	2.213552
O	-2.111037	2.143871	-1.622525
H	-2.479601	2.231239	-0.706441
H	-2.408697	2.922615	-2.104807
O	1.769261	-0.135106	2.923397
H	1.382808	-1.046068	2.865954
H	1.971549	0.012761	3.852504
O	1.974967	4.023637	-1.765997
H	2.775412	3.681062	-2.174993
H	2.288261	4.452212	-0.963854
O	-3.971961	-0.460294	0.460188
H	-3.826917	-0.480566	-0.508131
H	-4.864331	-0.788794	0.607111
O	-3.132954	-0.321134	-2.164417
H	-2.801153	0.601622	-2.101919
H	4.542877	0.094538	1.480264
H	-3.711803	-0.345975	-2.933077
H	3.037643	0.199336	1.789334
H	-0.978242	-1.611700	-0.537224

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.961731
O1	H45	0.981294
H2	O10	0.985154
H3	O12	0.975142
O4	H8	0.978052
O4	H5	0.975107
O6	H7	0.966034
O6	H9	0.966268
O10	H11	0.987237
O12	H13	0.985512
O14	H46	0.988842
O14	H15	0.978455
H16	O23	0.967500
O17	H25	1.046686
O17	H19	1.025909
O17	H18	1.040909
O20	H21	0.991231
O20	H22	0.978252
O23	H24	0.977628
O26	H27	0.973245
O26	H28	0.975182
O29	H30	0.991303
O29	H31	0.963140
O32	H34	0.962302
O32	H33	0.991210
O35	H37	0.961906
O35	H36	0.961950
O38	H39	0.979332
O38	H40	0.962197
O41	H42	0.982587
O41	H44	0.962560

Solvation input


CPCM Dielectric	-0.15757957Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79673469	Eh
Nuclear Repulsion	1464.87303053	Eh
Electronic Energy	-2609.66976522	Eh
One Electron Energy	-4481.11077836	Eh
Two Electron Energy	1871.44101314	Eh
Potential Energy	-2282.22810320	Eh
Kinetic Energy	1137.43136851	Eh
Virial Ratio	2.00647544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66304	0.43726	-0.22578
y	0.02147	-0.01043	0.01103
z	-0.13730	-1.04209	-1.17939
μ [Debye]			3.05234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79673469	Eh
Dispersion correction	-0.020423	Eh
Final Single Point Energy	-1144.67214426	Eh
CPCM Dielectric	-0.15757957	Eh
Nuclear Repulsion	1464.87303053	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.720989	0.395698	1.106955
H	-0.407729	2.067713	-1.306128
H	-2.324012	-1.118485	1.036200
O	-0.269928	1.215707	1.602427
H	0.126591	1.483869	0.752628
O	1.819208	-3.451349	0.257191
H	2.238031	-4.318844	0.212793
H	0.465541	0.865118	2.143411
H	1.051898	-3.517537	-0.324239
O	0.515755	1.893386	-1.011627
H	1.052055	2.679125	-1.276844
O	-1.358508	-1.244526	1.087488
H	-0.995489	-0.340259	1.233435
O	-0.839256	-1.751028	-1.509938
H	-1.628774	-1.332990	-1.908637
H	-2.188534	1.934084	1.352150
O	1.145369	-0.319192	-2.075179
H	0.326560	-0.923097	-1.857988
H	0.936815	0.599986	-1.670564
O	3.120214	-1.282294	-0.889995
H	3.356302	-0.666595	-0.149999
H	2.758605	-2.082974	-0.459065
O	-3.026912	2.124150	0.907499
H	-3.462368	1.251473	0.844781
H	1.980342	-0.710459	-1.579473
O	0.592779	-2.515866	2.640438
H	1.075177	-2.925011	1.900628
H	-0.217612	-2.175924	2.218573
O	-2.115120	2.148402	-1.621321
H	-2.482424	2.233934	-0.704776
H	-2.416412	2.926592	-2.102135
O	1.768171	-0.120068	2.921989
H	1.387031	-1.033017	2.866168
H	1.967879	0.031422	3.851154
O	1.982775	4.022394	-1.760430
H	2.783317	3.677713	-2.168513
H	2.296460	4.455570	-0.960392
O	-3.975265	-0.460675	0.460537
H	-3.828078	-0.480126	-0.507447
H	-4.868188	-0.788687	0.604978
O	-3.131744	-0.322514	-2.162712
H	-2.801960	0.600723	-2.100791
H	4.545838	0.072891	1.482796
H	-3.713291	-0.347832	-2.929303
H	3.041977	0.202454	1.788789
H	-0.976230	-1.617940	-0.539526

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962204
O1	H45	0.981478
H2	O10	0.984857
H3	O12	0.975046
O4	H8	0.978004
O4	H5	0.975344
O6	H7	0.964330
O6	H9	0.964990
O10	H11	0.987595
O12	H13	0.985283
O14	H46	0.989027
O14	H15	0.978292
H16	O23	0.967842
O17	H25	1.046897
O17	H19	1.025717
O17	H18	1.040347
O20	H21	0.991169
O20	H22	0.978545
O23	H24	0.977303
O26	H27	0.973358
O26	H28	0.974815
O29	H30	0.991102
O29	H31	0.963088
O32	H34	0.962383
O32	H33	0.990888
O35	H37	0.962341
O35	H36	0.962395
O38	H39	0.979304
O38	H40	0.962168
O41	H42	0.982323
O41	H44	0.962549

Solvation input


CPCM Dielectric	-0.15755582Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79670183	Eh
Nuclear Repulsion	1464.35124351	Eh
Electronic Energy	-2609.14794533	Eh
One Electron Energy	-4480.07679180	Eh
Two Electron Energy	1870.92884646	Eh
Potential Energy	-2282.22851359	Eh
Kinetic Energy	1137.43181176	Eh
Virial Ratio	2.00647502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67528	0.45354	-0.22174
y	0.01351	-0.01246	0.00105
z	-0.13340	-1.04091	-1.17431
μ [Debye]			3.03761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79670183	Eh
Dispersion correction	-0.02040515	Eh
Final Single Point Energy	-1144.6722	Eh
CPCM Dielectric	-0.15755582	Eh
Nuclear Repulsion	1464.35124351	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.738552	0.381111	1.110601
H	-0.409040	2.079945	-1.308103
H	-2.325864	-1.130144	1.031743
O	-0.284646	1.213731	1.589551
H	0.112808	1.485681	0.741095
O	1.819405	-3.462648	0.254465
H	2.254546	-4.320593	0.215115
H	0.452399	0.873590	2.135270
H	1.055523	-3.546980	-0.326908
O	0.512663	1.901765	-1.011366
H	1.054234	2.686242	-1.271557
O	-1.360367	-1.254883	1.082119
H	-0.998902	-0.349939	1.225568
O	-0.836640	-1.757194	-1.515552
H	-1.626585	-1.338295	-1.911694
H	-2.185761	1.927411	1.350095
O	1.142590	-0.312521	-2.075384
H	0.325840	-0.918786	-1.860770
H	0.932110	0.606217	-1.671129
O	3.108790	-1.287671	-0.888618
H	3.351810	-0.674978	-0.148557
H	2.743748	-2.087883	-0.459316
O	-3.028266	2.123581	0.914561
H	-3.467564	1.253611	0.849489
H	1.976075	-0.705262	-1.576678
O	0.609898	-2.506392	2.641421
H	1.087356	-2.916760	1.898858
H	-0.206775	-2.175073	2.226063
O	-2.121644	2.155784	-1.619775
H	-2.488427	2.237818	-0.703056
H	-2.429385	2.932536	-2.098677
O	1.764716	-0.094885	2.917147
H	1.393419	-1.011691	2.863374
H	1.961080	0.061635	3.846362
O	1.996025	4.021999	-1.751908
H	2.796371	3.670424	-2.156315
H	2.308355	4.458784	-0.952555
O	-3.979586	-0.461886	0.461394
H	-3.829321	-0.480084	-0.506151
H	-4.873433	-0.789182	0.601488
O	-3.131725	-0.322553	-2.160027
H	-2.804027	0.601125	-2.098821
H	4.553983	0.036265	1.488562
H	-3.716607	-0.348322	-2.923983
H	3.053909	0.207529	1.793298
H	-0.973774	-1.627126	-0.544636

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962653
O1	H45	0.982315
H2	O10	0.984549
H3	O12	0.974824
O4	H8	0.978131
O4	H5	0.975604
O6	H7	0.962791
O6	H9	0.963650
O10	H11	0.988131
O12	H13	0.984966
O14	H46	0.989142
O14	H15	0.977966
H16	O23	0.968497
O17	H25	1.047688
O17	H19	1.025575
O17	H18	1.039566
O20	H21	0.991031
O20	H22	0.978721
O23	H24	0.976762
O26	H27	0.973534
O26	H28	0.974294
O29	H30	0.990774
O29	H31	0.963014
O32	H34	0.962548
O32	H33	0.990599
O35	H37	0.962962
O35	H36	0.963174
O38	H40	0.962139
O38	H39	0.979313
O41	H44	0.962486
O41	H42	0.981995

Solvation input


CPCM Dielectric	-0.15747019Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79667472	Eh
Nuclear Repulsion	1463.54651605	Eh
Electronic Energy	-2608.34319077	Eh
One Electron Energy	-4478.49329180	Eh
Two Electron Energy	1870.15010103	Eh
Potential Energy	-2282.22518357	Eh
Kinetic Energy	1137.42850885	Eh
Virial Ratio	2.00647792

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67841	0.47869	-0.19971
y	0.00046	-0.01766	-0.01720
z	-0.12137	-1.03885	-1.16022
μ [Debye]			2.99273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79667472	Eh
Dispersion correction	-0.02037652	Eh
Final Single Point Energy	-1144.6722512	Eh
CPCM Dielectric	-0.15747019	Eh
Nuclear Repulsion	1463.54651605	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.752329	0.364356	1.115391
H	-0.412970	2.087956	-1.311969
H	-2.324903	-1.136916	1.029888
O	-0.294209	1.213861	1.582756
H	0.103024	1.487996	0.734973
O	1.824138	-3.468549	0.257935
H	2.268333	-4.321576	0.220777
H	0.443711	0.879421	2.131093
H	1.060666	-3.563676	-0.321795
O	0.508153	1.909195	-1.013793
H	1.051830	2.692753	-1.272153
O	-1.359303	-1.259308	1.080207
H	-0.999423	-0.353580	1.222491
O	-0.837295	-1.758748	-1.520498
H	-1.628532	-1.339453	-1.913416
H	-2.184623	1.921315	1.346346
O	1.139001	-0.307243	-2.075284
H	0.321880	-0.914053	-1.864136
H	0.928231	0.611228	-1.670959
O	3.099761	-1.290283	-0.888910
H	3.349917	-0.682985	-0.146838
H	2.737053	-2.092798	-0.462103
O	-3.030145	2.120294	0.917347
H	-3.471504	1.251771	0.851025
H	1.970646	-0.703000	-1.574043
O	0.620820	-2.498189	2.640817
H	1.097530	-2.910721	1.898961
H	-0.199243	-2.173492	2.227806
O	-2.126133	2.160113	-1.619825
H	-2.491825	2.240810	-0.702755
H	-2.438388	2.935273	-2.098268
O	1.761061	-0.077716	2.910739
H	1.394125	-0.996411	2.859449
H	1.957214	0.081382	3.839593
O	2.005013	4.024071	-1.746991
H	2.804805	3.664123	-2.145912
H	2.313807	4.455277	-0.943074
O	-3.980530	-0.464759	0.461881
H	-3.830114	-0.479815	-0.505759
H	-4.874983	-0.791514	0.599298
O	-3.134068	-0.319482	-2.158773
H	-2.806464	0.604187	-2.097140
H	4.564280	0.014978	1.494126
H	-3.719405	-0.344866	-2.922295
H	3.067753	0.195784	1.798978
H	-0.973114	-1.632014	-0.549102

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.961649
O1	H45	0.982014
H2	O10	0.984547
H3	O12	0.974626
O4	H8	0.978289
O4	H5	0.975541
O6	H7	0.962468
O6	H9	0.963341
O10	H11	0.988078
O12	H13	0.984937
O14	H46	0.988999
O14	H15	0.977880
H16	O23	0.968783
O17	H25	1.048570
O17	H19	1.025423
O17	H18	1.039466
O20	H21	0.990989
O20	H22	0.978648
O23	H24	0.976488
O26	H27	0.973543
O26	H28	0.973915
O29	H30	0.990586
O29	H31	0.962956
O32	H34	0.962579
O32	H33	0.990592
O35	H37	0.963107
O35	H36	0.963518
O38	H40	0.962132
O38	H39	0.979377
O41	H44	0.962408
O41	H42	0.981981

Solvation input


CPCM Dielectric	-0.15750479Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79673734	Eh
Nuclear Repulsion	1463.17638533	Eh
Electronic Energy	-2607.97312268	Eh
One Electron Energy	-4477.76682856	Eh
Two Electron Energy	1869.79370588	Eh
Potential Energy	-2282.22873629	Eh
Kinetic Energy	1137.43199894	Eh
Virial Ratio	2.00647488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67539	0.49344	-0.18195
y	-0.02572	-0.02351	-0.04923
z	-0.10707	-1.03601	-1.14308
μ [Debye]			2.94472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79673734	Eh
Dispersion correction	-0.02036184	Eh
Final Single Point Energy	-1144.67228758	Eh
CPCM Dielectric	-0.15750479	Eh
Nuclear Repulsion	1463.17638533	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.784918	0.331460	1.124311
H	-0.420975	2.105295	-1.319129
H	-2.324177	-1.150844	1.026611
O	-0.312698	1.213472	1.567911
H	0.085291	1.493035	0.722132
O	1.831542	-3.479630	0.262656
H	2.301759	-4.321020	0.236155
H	0.427145	0.891259	2.121646
H	1.067911	-3.606051	-0.313516
O	0.498484	1.922906	-1.018212
H	1.047753	2.704034	-1.271472
O	-1.358294	-1.269288	1.075232
H	-1.001798	-0.361434	1.212943
O	-0.839046	-1.761487	-1.530387
H	-1.631722	-1.340663	-1.918357
H	-2.183318	1.910012	1.341891
O	1.131990	-0.296902	-2.074758
H	0.315142	-0.905233	-1.869224
H	0.919985	0.620990	-1.671244
O	3.082318	-1.294491	-0.889475
H	3.348070	-0.696876	-0.144831
H	2.719991	-2.099107	-0.465721
O	-3.033158	2.114622	0.923164
H	-3.477214	1.247964	0.853468
H	1.961122	-0.697285	-1.569595
O	0.643591	-2.480379	2.640606
H	1.118452	-2.897431	1.900198
H	-0.183120	-2.169309	2.231275
O	-2.136551	2.169769	-1.620114
H	-2.500924	2.245748	-0.702463
H	-2.458306	2.942199	-2.096817
O	1.755763	-0.043167	2.898049
H	1.399695	-0.966271	2.850909
H	1.947990	0.122144	3.826782
O	2.022890	4.025263	-1.734485
H	2.822074	3.653122	-2.123417
H	2.326563	4.449641	-0.924944
O	-3.984224	-0.470797	0.462411
H	-3.831176	-0.481092	-0.505054
H	-4.879946	-0.796604	0.594023
O	-3.137993	-0.314011	-2.156519
H	-2.811683	0.610053	-2.094476
H	4.583432	-0.047008	1.508594
H	-3.726201	-0.338832	-2.917873
H	3.090115	0.188566	1.805213
H	-0.973452	-1.641479	-0.558224

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.963606
O1	H45	0.983259
H2	O10	0.984491
H3	O12	0.974332
O4	H8	0.978678
O4	H5	0.975650
O6	H7	0.964232
O6	H9	0.964929
O10	H11	0.987926
O12	H13	0.985014
O14	H46	0.988720
O14	H15	0.977726
H16	O23	0.969240
O17	H25	1.050217
O17	H19	1.024839
O17	H18	1.039015
O20	H21	0.991092
O20	H22	0.978905
O23	H24	0.976289
O26	H27	0.973463
O26	H28	0.973534
O29	H30	0.990265
O29	H31	0.963027
O32	H34	0.962717
O32	H33	0.990519
O35	H37	0.963157
O35	H36	0.963562
O38	H40	0.962180
O38	H39	0.979550
O41	H44	0.962426
O41	H42	0.981948

Solvation input


CPCM Dielectric	-0.15754612Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79679970	Eh
Nuclear Repulsion	1462.27447943	Eh
Electronic Energy	-2607.07127913	Eh
One Electron Energy	-4476.01231867	Eh
Two Electron Energy	1868.94103953	Eh
Potential Energy	-2282.21716982	Eh
Kinetic Energy	1137.42037012	Eh
Virial Ratio	2.00648523

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67770	0.52067	-0.15703
y	-0.07600	-0.03397	-0.10998
z	-0.07518	-1.02992	-1.10510
μ [Debye]			2.85089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.7967997	Eh
Dispersion correction	-0.02032966	Eh
Final Single Point Energy	-1144.6723204	Eh
CPCM Dielectric	-0.15754612	Eh
Nuclear Repulsion	1462.27447943	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.777590	0.334612	1.122712
H	-0.421903	2.098607	-1.318485
H	-2.322425	-1.143697	1.029864
O	-0.303790	1.214972	1.576008
H	0.092750	1.493213	0.729399
O	1.836213	-3.474146	0.267690
H	2.288776	-4.323021	0.234139
H	0.435775	0.886361	2.125987
H	1.069645	-3.581867	-0.305692
O	0.498703	1.917737	-1.019280
H	1.045441	2.699267	-1.275112
O	-1.356478	-1.262459	1.078476
H	-0.999421	-0.354875	1.217884
O	-0.842953	-1.756521	-1.528099
H	-1.634282	-1.333939	-1.917317
H	-2.185821	1.913258	1.342588
O	1.132552	-0.301687	-2.074398
H	0.315657	-0.909613	-1.865369
H	0.921087	0.616721	-1.671513
O	3.088700	-1.291722	-0.891113
H	3.352166	-0.691683	-0.147834
H	2.729531	-2.096030	-0.464316
O	-3.033007	2.113703	0.917898
H	-3.474259	1.245124	0.849450
H	1.964202	-0.700030	-1.572458
O	0.633573	-2.484426	2.639904
H	1.112617	-2.901297	1.902135
H	-0.188647	-2.167992	2.225422
O	-2.133566	2.165621	-1.621744
H	-2.499513	2.242718	-0.704567
H	-2.451662	2.938734	-2.099661
O	1.758222	-0.057919	2.898989
H	1.396072	-0.978751	2.850924
H	1.951697	0.104853	3.827807
O	2.014917	4.025349	-1.738162
H	2.814340	3.657334	-2.128877
H	2.318938	4.446107	-0.927119
O	-3.981367	-0.471249	0.461476
H	-3.830147	-0.482788	-0.506253
H	-4.876483	-0.797493	0.595889
O	-3.139375	-0.312423	-2.158634
H	-2.811467	0.611354	-2.095993
H	4.581125	-0.029624	1.506947
H	-3.725317	-0.336799	-2.921770
H	3.085637	0.185453	1.804172
H	-0.976015	-1.634171	-0.556286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962275
O1	H45	0.982566
H2	O10	0.984760
H3	O12	0.974434
O4	H8	0.978478
O4	H5	0.975402
O6	H7	0.962563
O6	H9	0.963326
O10	H11	0.987503
O12	H13	0.985207
O14	H46	0.988481
O14	H15	0.977889
H16	O23	0.968640
O17	H25	1.049887
O17	H19	1.024942
O17	H18	1.039512
O20	H21	0.990921
O20	H22	0.978810
O23	H24	0.976636
O26	H27	0.973431
O26	H28	0.973638
O29	H30	0.990492
O29	H31	0.962961
O32	H34	0.962616
O32	H33	0.990654
O35	H37	0.962942
O35	H36	0.962897
O38	H40	0.962151
O38	H39	0.979541
O41	H44	0.962444
O41	H42	0.982248

Solvation input


CPCM Dielectric	-0.15758213Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79688560	Eh
Nuclear Repulsion	1462.81514075	Eh
Electronic Energy	-2607.61202635	Eh
One Electron Energy	-4477.05331110	Eh
Two Electron Energy	1869.44128476	Eh
Potential Energy	-2282.23125947	Eh
Kinetic Energy	1137.43437387	Eh
Virial Ratio	2.00647291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67870	0.50506	-0.17364
y	-0.05590	-0.03185	-0.08775
z	-0.07870	-1.02969	-1.10839
μ [Debye]			2.86037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.7968856	Eh
Dispersion correction	-0.02034847	Eh
Final Single Point Energy	-1144.67233924	Eh
CPCM Dielectric	-0.15758213	Eh
Nuclear Repulsion	1462.81514075	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF68_orca
O	3.777590	0.334612	1.122712
H	-0.421903	2.098607	-1.318485
H	-2.322425	-1.143697	1.029864
O	-0.303790	1.214972	1.576008
H	0.092750	1.493213	0.729399
O	1.836213	-3.474146	0.267690
H	2.288776	-4.323021	0.234139
H	0.435775	0.886361	2.125987
H	1.069645	-3.581867	-0.305692
O	0.498703	1.917737	-1.019280
H	1.045441	2.699267	-1.275112
O	-1.356478	-1.262459	1.078476
H	-0.999421	-0.354875	1.217884
O	-0.842953	-1.756521	-1.528099
H	-1.634282	-1.333939	-1.917317
H	-2.185821	1.913258	1.342588
O	1.132552	-0.301687	-2.074398
H	0.315657	-0.909613	-1.865369
H	0.921087	0.616721	-1.671513
O	3.088700	-1.291722	-0.891113
H	3.352166	-0.691683	-0.147834
H	2.729531	-2.096030	-0.464316
O	-3.033007	2.113703	0.917898
H	-3.474259	1.245124	0.849450
H	1.964202	-0.700030	-1.572458
O	0.633573	-2.484426	2.639904
H	1.112617	-2.901297	1.902135
H	-0.188647	-2.167992	2.225422
O	-2.133566	2.165621	-1.621744
H	-2.499513	2.242718	-0.704567
H	-2.451662	2.938734	-2.099661
O	1.758222	-0.057919	2.898989
H	1.396072	-0.978751	2.850924
H	1.951697	0.104853	3.827807
O	2.014917	4.025349	-1.738162
H	2.814340	3.657334	-2.128877
H	2.318938	4.446107	-0.927119
O	-3.981367	-0.471249	0.461476
H	-3.830147	-0.482788	-0.506253
H	-4.876483	-0.797493	0.595889
O	-3.139375	-0.312423	-2.158634
H	-2.811467	0.611354	-2.095993
H	4.581125	-0.029624	1.506947
H	-3.725317	-0.336799	-2.921770
H	3.085637	0.185453	1.804172
H	-0.976015	-1.634171	-0.556286

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H43	0.962275
O1	H45	0.982566
H2	O10	0.984760
H3	O12	0.974434
O4	H8	0.978478
O4	H5	0.975402
O6	H7	0.962563
O6	H9	0.963326
O10	H11	0.987503
O12	H13	0.985207
O14	H46	0.988481
O14	H15	0.977889
H16	O23	0.968640
O17	H25	1.049887
O17	H19	1.024942
O17	H18	1.039512
O20	H21	0.990921
O20	H22	0.978810
O23	H24	0.976636
O26	H27	0.973431
O26	H28	0.973638
O29	H30	0.990492
O29	H31	0.962961
O32	H34	0.962616
O32	H33	0.990654
O35	H37	0.962942
O35	H36	0.962897
O38	H40	0.962151
O38	H39	0.979541
O41	H44	0.962444
O41	H42	0.982248

Solvation input


CPCM Dielectric	-0.15758356Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.79693040	Eh
Nuclear Repulsion	1462.81514075	Eh
Electronic Energy	-2607.61207115	Eh
One Electron Energy	-4477.05612145	Eh
Two Electron Energy	1869.44405030	Eh
Potential Energy	-2282.23409294	Eh
Kinetic Energy	1137.43716254	Eh
Virial Ratio	2.00647048

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67870	0.50487	-0.17383
y	-0.05590	-0.03197	-0.08787
z	-0.07870	-1.02969	-1.10839
μ [Debye]			2.86048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.7969304	Eh
Dispersion correction	-0.02034847	Eh
Final Single Point Energy	-1144.67238404	Eh
CPCM Dielectric	-0.15758356	Eh
Nuclear Repulsion	1462.81514075	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497051
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances