/15H2O/14H2OH3O/water CONF226

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.636365	-1.021340	1.925005
H	-2.365491	0.660662	1.748591
H	1.436119	-0.602408	1.771725
O	2.170301	0.919751	1.580080
H	3.116365	0.745333	1.349125
O	3.415025	-0.408831	-1.627965
H	3.887716	-0.584897	-2.451921
H	2.187008	1.464877	2.373806
H	2.870191	0.366033	-1.820977
O	-2.889252	1.456046	1.535825
H	-3.454808	1.168892	0.797965
O	0.975508	-1.473538	1.730469
H	1.396398	-2.054590	2.403543
O	2.127587	-3.173105	3.523642
H	2.105840	-4.026551	3.077291
H	-2.205345	-1.554246	0.373100
O	-0.506661	-1.525144	-2.035115
H	-0.345529	-0.520845	-2.251137
H	0.327530	-1.862302	-1.515707
O	-2.478420	2.240554	-2.235673
H	-2.157788	2.729358	-1.443077
H	-2.830860	2.904840	-2.836783
O	-2.512941	-1.738077	-0.544348
H	-3.119609	-0.991725	-0.743622
H	-1.336195	-1.601414	-1.411089
O	1.071239	2.281968	-0.604617
H	0.237660	2.670877	-0.276689
H	1.429826	1.790340	0.160581
O	-1.468961	3.195735	0.093119
H	-1.662346	4.087499	0.399828
H	-1.950146	2.579041	0.703387
O	1.532624	-2.293724	-0.775871
H	1.358821	-2.029886	0.160539
H	2.237813	-1.687324	-1.080063
O	4.658099	0.334284	0.740601
H	4.357351	0.052321	-0.144924
H	4.898560	-0.485126	1.186380
O	-0.082554	0.881584	-2.595287
H	-0.941485	1.350296	-2.609478
H	0.413436	1.321039	-1.858089
O	-4.052100	0.495119	-0.884197
H	-4.970368	0.494591	-1.171768
H	-0.661515	-1.194488	1.924620
H	-3.580205	1.130016	-1.466586
H	-2.001075	-1.545379	2.645275
H	1.507211	-3.277547	4.255071

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	H45	0.962507
O1	H43	0.990108
H2	O10	0.975823
H3	O12	0.986272
O4	H5	0.989343
O4	H8	0.963038
O6	H9	0.966702
O6	H7	0.966095
O10	H11	0.973010
O12	H13	0.983767
O14	H46	0.964761
O14	H15	0.963365
H16	O23	0.984947
O17	H25	1.040842
O17	H18	1.039830
O17	H19	1.038910
O20	H21	0.984857
O20	H22	0.962717
O23	H24	0.982241
O26	H27	0.976545
O26	H28	0.977656
O29	H31	0.992108
O29	H30	0.962658
O32	H34	0.978542
O32	H33	0.988272
O35	H37	0.963314
O35	H36	0.976784
O38	H39	0.978598
O38	H40	0.991256
O41	H42	0.962244
O41	H44	0.982322

Solvation input


CPCM Dielectric	-0.16453008Eh
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	-1144.79409079	Eh
Nuclear Repulsion	1443.00049116	Eh
Electronic Energy	-2587.79458195	Eh
One Electron Energy	-4437.90057490	Eh
Two Electron Energy	1850.10599295	Eh
Potential Energy	-2282.22927033	Eh
Kinetic Energy	1137.43517954	Eh
Virial Ratio	2.00646974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40030	0.34842	-0.05188
y	0.94811	-0.62339	0.32472
z	2.16373	-0.39588	1.76785
μ [Debye]			4.57059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79409079	Eh
Dispersion correction	-0.0196718	Eh
Final Single Point Energy	-1144.67233961	Eh
CPCM Dielectric	-0.16453008	Eh
Nuclear Repulsion	1443.00049116	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.633697	-1.020938	1.925785
H	-2.367836	0.658724	1.747944
H	1.438060	-0.603012	1.770286
O	2.174153	0.921986	1.580362
H	3.119227	0.746544	1.348347
O	3.410985	-0.407189	-1.624023
H	3.889307	-0.592173	-2.440588
H	2.192313	1.465574	2.374875
H	2.866988	0.362738	-1.827849
O	-2.891831	1.453591	1.534692
H	-3.455600	1.163919	0.796452
O	0.977279	-1.473581	1.729595
H	1.396561	-2.053836	2.404000
O	2.127600	-3.172926	3.525576
H	2.103485	-4.026237	3.079835
H	-2.203230	-1.551076	0.372793
O	-0.505944	-1.521204	-2.034815
H	-0.344560	-0.517546	-2.253271
H	0.325296	-1.858677	-1.512485
O	-2.476967	2.238758	-2.234382
H	-2.154540	2.725990	-1.441422
H	-2.831830	2.904272	-2.832739
O	-2.513035	-1.733841	-0.544190
H	-3.121844	-0.989036	-0.741615
H	-1.338471	-1.596139	-1.414872
O	1.072633	2.282549	-0.602305
H	0.237599	2.665227	-0.272481
H	1.437344	1.786799	0.155792
O	-1.467336	3.192924	0.094246
H	-1.665146	4.083897	0.399646
H	-1.950060	2.576183	0.702809
O	1.531089	-2.294292	-0.777488
H	1.358916	-2.031804	0.159434
H	2.236598	-1.690330	-1.083403
O	4.658017	0.337051	0.740374
H	4.356131	0.054551	-0.144203
H	4.893884	-0.482444	1.187142
O	-0.080817	0.884913	-2.597732
H	-0.941158	1.350830	-2.613566
H	0.411619	1.322795	-1.858684
O	-4.056251	0.496303	-0.883297
H	-4.973443	0.495028	-1.173816
H	-0.658959	-1.193998	1.922988
H	-3.582732	1.128209	-1.467457
H	-1.996563	-1.547774	2.644849
H	1.505043	-3.272741	4.253476

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	H45	0.962435
O1	H43	0.989986
H2	O10	0.975633
H3	O12	0.985832
O4	H5	0.988825
O4	H8	0.962844
O6	H9	0.964503
O6	H7	0.964256
O10	H11	0.973008
O12	H13	0.983522
O14	H46	0.963005
O14	H15	0.963019
H16	O23	0.985008
O17	H25	1.040695
O17	H18	1.039758
O17	H19	1.038112
O20	H21	0.984957
O20	H22	0.962740
O23	H24	0.982018
O26	H27	0.975965
O26	H28	0.976470
O29	H31	0.991837
O29	H30	0.962409
O32	H34	0.977802
O32	H33	0.988113
O35	H37	0.962708
O35	H36	0.976431
O38	H39	0.978527
O38	H40	0.990165
O41	H42	0.962104
O41	H44	0.982226

Solvation input


CPCM Dielectric	-0.16466534Eh
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	-1144.79424728	Eh
Nuclear Repulsion	1443.23681845	Eh
Electronic Energy	-2588.03106573	Eh
One Electron Energy	-4438.34568226	Eh
Two Electron Energy	1850.31461654	Eh
Potential Energy	-2282.26310077	Eh
Kinetic Energy	1137.46885350	Eh
Virial Ratio	2.00644008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40724	0.34582	-0.06142
y	0.91549	-0.62460	0.29090
z	2.14664	-0.39924	1.74739
μ [Debye]			4.50535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79424728	Eh
Dispersion correction	-0.01968071	Eh
Final Single Point Energy	-1144.67248979	Eh
CPCM Dielectric	-0.16466534	Eh
Nuclear Repulsion	1443.23681845	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.629875	-1.021582	1.926256
H	-2.371392	0.654270	1.745314
H	1.441018	-0.603621	1.769339
O	2.179884	0.924066	1.583929
H	3.124203	0.750459	1.348231
O	3.406792	-0.408525	-1.620876
H	3.891671	-0.601544	-2.430272
H	2.199830	1.467598	2.378233
H	2.863299	0.357525	-1.834548
O	-2.896074	1.448834	1.533248
H	-3.458225	1.158054	0.793978
O	0.979932	-1.473350	1.728499
H	1.398163	-2.053385	2.403270
O	2.126065	-3.171708	3.528589
H	2.101351	-4.025232	3.083866
H	-2.205000	-1.545624	0.373150
O	-0.506497	-1.515761	-2.034717
H	-0.345160	-0.512479	-2.253918
H	0.327494	-1.857390	-1.520698
O	-2.476002	2.235785	-2.232680
H	-2.153046	2.721034	-1.438549
H	-2.831802	2.902976	-2.828606
O	-2.513942	-1.727209	-0.544313
H	-3.122598	-0.982934	-0.742946
H	-1.334956	-1.591788	-1.410191
O	1.074532	2.278348	-0.599060
H	0.240343	2.665679	-0.274055
H	1.441039	1.786387	0.159202
O	-1.465578	3.186888	0.095515
H	-1.666955	4.077222	0.400169
H	-1.949858	2.570435	0.702707
O	1.528419	-2.295940	-0.779314
H	1.354826	-2.035301	0.157599
H	2.235425	-1.693964	-1.084047
O	4.657958	0.340900	0.739419
H	4.353608	0.057772	-0.143991
H	4.890616	-0.478767	1.186865
O	-0.080145	0.888633	-2.602922
H	-0.940225	1.354928	-2.617167
H	0.414900	1.325256	-1.866255
O	-4.063039	0.497290	-0.883136
H	-4.979627	0.495857	-1.175389
H	-0.655015	-1.193545	1.921545
H	-3.589447	1.130353	-1.465693
H	-1.990413	-1.550568	2.644867
H	1.501866	-3.267784	4.254207

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	H45	0.962401
O1	H43	0.989922
H2	O10	0.975497
H3	O12	0.985239
O4	H5	0.988651
O4	H8	0.962675
O6	H9	0.963262
O6	H7	0.963061
O10	H11	0.973184
O12	H13	0.983196
O14	H46	0.961965
O14	H15	0.962753
H16	O23	0.984965
O17	H25	1.040268
O17	H18	1.039545
O17	H19	1.037529
O20	H21	0.985095
O20	H22	0.962738
O23	H24	0.981765
O26	H27	0.975461
O26	H28	0.975353
O29	H31	0.991576
O29	H30	0.962321
O32	H34	0.977290
O32	H33	0.987863
O35	H37	0.962389
O35	H36	0.976321
O38	H39	0.978454
O38	H40	0.989135
O41	H42	0.962054
O41	H44	0.982054

Solvation input


CPCM Dielectric	-0.16457962Eh
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	-1144.79431311	Eh
Nuclear Repulsion	1443.42766560	Eh
Electronic Energy	-2588.22197871	Eh
One Electron Energy	-4438.71973117	Eh
Two Electron Energy	1850.49775246	Eh
Potential Energy	-2282.27887791	Eh
Kinetic Energy	1137.48456479	Eh
Virial Ratio	2.00642624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39840	0.34487	-0.05353
y	0.90896	-0.62528	0.28368
z	2.13131	-0.40346	1.72785
μ [Debye]			4.45273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79431311	Eh
Dispersion correction	-0.01968512	Eh
Final Single Point Energy	-1144.67252959	Eh
CPCM Dielectric	-0.16457962	Eh
Nuclear Repulsion	1443.4276656	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.626233	-1.022462	1.926464
H	-2.374913	0.649531	1.743350
H	1.444059	-0.603610	1.769065
O	2.184852	0.926418	1.587539
H	3.129091	0.752786	1.350359
O	3.404325	-0.411741	-1.618917
H	3.894973	-0.611044	-2.423317
H	2.205749	1.470083	2.381686
H	2.860613	0.352048	-1.840900
O	-2.900290	1.443898	1.532221
H	-3.461912	1.153085	0.792301
O	0.982984	-1.472931	1.727321
H	1.400065	-2.052823	2.402757
O	2.124303	-3.170120	3.531683
H	2.098895	-4.024107	3.087970
H	-2.202574	-1.541015	0.372010
O	-0.506487	-1.509972	-2.035252
H	-0.342750	-0.507681	-2.256722
H	0.323198	-1.852795	-1.515589
O	-2.475385	2.232843	-2.231675
H	-2.152008	2.716149	-1.436358
H	-2.831593	2.901747	-2.825415
O	-2.514270	-1.721503	-0.544685
H	-3.126192	-0.979188	-0.740562
H	-1.338963	-1.583178	-1.416170
O	1.077168	2.277972	-0.596377
H	0.241559	2.661860	-0.271626
H	1.447125	1.785866	0.159939
O	-1.465194	3.180777	0.096499
H	-1.668564	4.070932	0.400552
H	-1.950843	2.564698	0.702830
O	1.526185	-2.298125	-0.781029
H	1.355356	-2.037890	0.156262
H	2.233640	-1.697356	-1.087125
O	4.658418	0.344760	0.737809
H	4.351422	0.061107	-0.144687
H	4.889816	-0.475118	1.185725
O	-0.077795	0.893129	-2.608185
H	-0.938718	1.358244	-2.620890
H	0.416719	1.326884	-1.870096
O	-4.069495	0.498796	-0.882725
H	-4.985609	0.497820	-1.176702
H	-0.651113	-1.193387	1.920694
H	-3.594084	1.129712	-1.465996
H	-1.985295	-1.553424	2.644380
H	1.498224	-3.263129	4.256275

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	H45	0.962419
O1	H43	0.990004
H2	O10	0.975508
H3	O12	0.984912
O4	H5	0.988934
O4	H8	0.962641
O6	H9	0.963469
O6	H7	0.963077
O10	H11	0.973382
O12	H13	0.983079
O14	H46	0.962112
O14	H15	0.962715
H16	O23	0.984916
O17	H25	1.040018
O17	H18	1.039445
O17	H19	1.037282
O20	H21	0.985234
O20	H22	0.962727
O23	H24	0.981758
O26	H27	0.975231
O26	H28	0.975218
O29	H31	0.991487
O29	H30	0.962384
O32	H34	0.977298
O32	H33	0.987633
O35	H37	0.962483
O35	H36	0.976476
O38	H39	0.978612
O38	H40	0.988667
O41	H42	0.962127
O41	H44	0.981975

Solvation input


CPCM Dielectric	-0.16475283Eh
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	-1144.79437353	Eh
Nuclear Repulsion	1443.40200332	Eh
Electronic Energy	-2588.19637686	Eh
One Electron Energy	-4438.65887226	Eh
Two Electron Energy	1850.46249541	Eh
Potential Energy	-2282.27524321	Eh
Kinetic Energy	1137.48086968	Eh
Virial Ratio	2.00642956

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39999	0.34498	-0.05501
y	0.89606	-0.62698	0.26908
z	2.12561	-0.40786	1.71776
μ [Debye]			4.42164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79437353	Eh
Dispersion correction	-0.01968644	Eh
Final Single Point Energy	-1144.67256167	Eh
CPCM Dielectric	-0.16475283	Eh
Nuclear Repulsion	1443.40200332	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.622479	-1.023487	1.926745
H	-2.379048	0.644093	1.742804
H	1.448782	-0.603120	1.769243
O	2.190011	0.929254	1.591328
H	3.134330	0.756013	1.352110
O	3.402865	-0.416364	-1.616962
H	3.900011	-0.623860	-2.415963
H	2.212057	1.472420	2.385848
H	2.858935	0.344672	-1.850769
O	-2.905335	1.437932	1.531591
H	-3.466633	1.147402	0.791131
O	0.986831	-1.471820	1.726579
H	1.402005	-2.051846	2.403246
O	2.122431	-3.168131	3.535510
H	2.095168	-4.022948	3.093316
H	-2.203069	-1.535668	0.371620
O	-0.507740	-1.503594	-2.036815
H	-0.342870	-0.502051	-2.260687
H	0.321941	-1.848694	-1.518522
O	-2.475281	2.229830	-2.230972
H	-2.150282	2.710525	-1.434496
H	-2.831485	2.901127	-2.822015
O	-2.515072	-1.714807	-0.545158
H	-3.128888	-0.973695	-0.739857
H	-1.339242	-1.575639	-1.416691
O	1.080675	2.279289	-0.593735
H	0.242763	2.656160	-0.266758
H	1.453800	1.785435	0.160349
O	-1.465665	3.173567	0.098085
H	-1.671787	4.063647	0.400821
H	-1.953013	2.557369	0.703041
O	1.523127	-2.299790	-0.782982
H	1.353717	-2.039666	0.154492
H	2.232604	-1.700322	-1.088002
O	4.659881	0.349104	0.734871
H	4.349651	0.064328	-0.146387
H	4.890187	-0.470693	1.183977
O	-0.074897	0.898509	-2.612875
H	-0.936606	1.362747	-2.624013
H	0.418203	1.328463	-1.871878
O	-4.076891	0.501200	-0.882437
H	-4.992461	0.500068	-1.178407
H	-0.646979	-1.193302	1.919091
H	-3.599191	1.129344	-1.466795
H	-1.979762	-1.557343	2.643451
H	1.493268	-3.257112	4.258668

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	H45	0.962456
O1	H43	0.990200
H2	O10	0.975587
H3	O12	0.984814
O4	H5	0.989432
O4	H8	0.962693
O6	H9	0.964210
O6	H7	0.963645
O10	H11	0.973522
O12	H13	0.983198
O14	H46	0.962664
O14	H15	0.962804
H16	O23	0.984844
O17	H25	1.039779
O17	H18	1.039418
O17	H19	1.037349
O20	H21	0.985427
O20	H22	0.962732
O23	H24	0.981797
O26	H27	0.975214
O26	H28	0.975580
O29	H31	0.991554
O29	H30	0.962485
O32	H34	0.977628
O32	H33	0.987533
O35	H37	0.962707
O35	H36	0.976707
O38	H39	0.978868
O38	H40	0.988476
O41	H42	0.962220
O41	H44	0.981955

Solvation input


CPCM Dielectric	-0.16501061Eh
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	-1144.79443619	Eh
Nuclear Repulsion	1443.24362325	Eh
Electronic Energy	-2588.03805945	Eh
One Electron Energy	-4438.33836173	Eh
Two Electron Energy	1850.30030228	Eh
Potential Energy	-2282.26512500	Eh
Kinetic Energy	1137.47068880	Eh
Virial Ratio	2.00643863

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39831	0.34510	-0.05321
y	0.87329	-0.62918	0.24412
z	2.12036	-0.41303	1.70733
μ [Debye]			4.38591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79443619	Eh
Dispersion correction	-0.01968486	Eh
Final Single Point Energy	-1144.6725911	Eh
CPCM Dielectric	-0.16501061	Eh
Nuclear Repulsion	1443.24362325	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.617994	-1.025601	1.926593
H	-2.384412	0.635707	1.742297
H	1.454663	-0.601054	1.770910
O	2.196514	0.931866	1.596090
H	3.140776	0.761017	1.352792
O	3.403953	-0.426293	-1.616110
H	3.907078	-0.640985	-2.409896
H	2.220323	1.474773	2.390875
H	2.860765	0.331931	-1.862764
O	-2.912683	1.428552	1.531992
H	-3.473809	1.140293	0.790438
O	0.992229	-1.469558	1.726386
H	1.405122	-2.049783	2.404719
O	2.118111	-3.164283	3.541607
H	2.089363	-4.020635	3.102104
H	-2.202101	-1.529294	0.369712
O	-0.509210	-1.495327	-2.039449
H	-0.340264	-0.494719	-2.263920
H	0.317929	-1.843509	-1.518739
O	-2.475065	2.226104	-2.230528
H	-2.150936	2.703008	-1.431143
H	-2.830065	2.900689	-2.818581
O	-2.516081	-1.706821	-0.546670
H	-3.133265	-0.967574	-0.738147
H	-1.341957	-1.564955	-1.420912
O	1.084688	2.278682	-0.590355
H	0.245929	2.653783	-0.263122
H	1.456295	1.787674	0.166878
O	-1.467978	3.161864	0.101479
H	-1.676200	4.052389	0.401666
H	-1.958061	2.546008	0.704933
O	1.518475	-2.301495	-0.785203
H	1.353558	-2.039590	0.152602
H	2.230082	-1.703687	-1.090587
O	4.662777	0.354327	0.728880
H	4.348639	0.066874	-0.150454
H	4.894726	-0.464252	1.179759
O	-0.070831	0.905389	-2.618732
H	-0.933189	1.369112	-2.625442
H	0.424383	1.333805	-1.878280
O	-4.086172	0.504292	-0.883528
H	-5.001406	0.503401	-1.180658
H	-0.641789	-1.192725	1.917536
H	-3.606520	1.131986	-1.466730
H	-1.973385	-1.563306	2.641388
H	1.485721	-3.249533	4.263118

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	H45	0.962477
O1	H43	0.990449
H2	O10	0.975654
H3	O12	0.984950
O4	H5	0.989957
O4	H8	0.962807
O6	H9	0.964777
O6	H7	0.964014
O10	H11	0.973580
O12	H13	0.983503
O14	H46	0.963204
O14	H15	0.962979
H16	O23	0.984812
O17	H25	1.039665
O17	H18	1.039301
O17	H19	1.037559
O20	H21	0.985654
O20	H22	0.962755
O23	H24	0.981868
O26	H27	0.975346
O26	H28	0.976003
O29	H31	0.991775
O29	H30	0.962550
O32	H34	0.978273
O32	H33	0.987558
O35	H37	0.962893
O35	H36	0.977006
O38	H39	0.979155
O38	H40	0.988457
O41	H42	0.962258
O41	H44	0.981932

Solvation input


CPCM Dielectric	-0.16520507Eh
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	-1144.79449817	Eh
Nuclear Repulsion	1442.98580595	Eh
Electronic Energy	-2587.78030412	Eh
One Electron Energy	-4437.83519258	Eh
Two Electron Energy	1850.05488846	Eh
Potential Energy	-2282.25479830	Eh
Kinetic Energy	1137.46030013	Eh
Virial Ratio	2.00644787

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39378	0.34713	-0.04666
y	0.87074	-0.63237	0.23836
z	2.12122	-0.41786	1.70336
μ [Debye]			4.37340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79449817	Eh
Dispersion correction	-0.01967785	Eh
Final Single Point Energy	-1144.67262055	Eh
CPCM Dielectric	-0.16520507	Eh
Nuclear Repulsion	1442.98580595	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.616967	-1.026661	1.925791
H	-2.386702	0.632013	1.742865
H	1.456371	-0.598609	1.771496
O	2.198067	0.932872	1.595896
H	3.141825	0.760735	1.352793
O	3.407659	-0.432938	-1.618183
H	3.908944	-0.646827	-2.412614
H	2.222544	1.475449	2.390858
H	2.865532	0.325192	-1.864620
O	-2.915178	1.424835	1.533281
H	-3.477252	1.137831	0.792103
O	0.993856	-1.467213	1.727010
H	1.406405	-2.047453	2.405597
O	2.114500	-3.161376	3.544729
H	2.086227	-4.018243	3.106260
H	-2.203151	-1.527626	0.368464
O	-0.509846	-1.492941	-2.041061
H	-0.340630	-0.492326	-2.265148
H	0.318333	-1.841639	-1.522331
O	-2.474852	2.225135	-2.230168
H	-2.151043	2.701374	-1.430271
H	-2.828576	2.900365	-2.818236
O	-2.516611	-1.704543	-0.548222
H	-3.133305	-0.965066	-0.739729
H	-1.341067	-1.563130	-1.420424
O	1.085499	2.281123	-0.589353
H	0.245477	2.650990	-0.259150
H	1.458008	1.788391	0.166496
O	-1.471106	3.157247	0.103841
H	-1.678657	4.047861	0.403825
H	-1.961039	2.541241	0.707375
O	1.516188	-2.300344	-0.785626
H	1.350841	-2.038710	0.152250
H	2.229232	-1.703378	-1.089347
O	4.664283	0.355934	0.724973
H	4.350462	0.066733	-0.153837
H	4.899767	-0.461321	1.176140
O	-0.068295	0.908075	-2.617711
H	-0.930706	1.371607	-2.625591
H	0.424765	1.335583	-1.875273
O	-4.088660	0.506091	-0.884046
H	-5.003719	0.505039	-1.181502
H	-0.640711	-1.192975	1.917270
H	-3.608031	1.132133	-1.468252
H	-1.972538	-1.564871	2.640034
H	1.482643	-3.247103	4.266173

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	H45	0.962416
O1	H43	0.990358
H2	O10	0.975592
H3	O12	0.985075
O4	H5	0.989651
O4	H8	0.962784
O6	H9	0.964051
O6	H7	0.963408
O10	H11	0.973470
O12	H13	0.983542
O14	H46	0.962847
O14	H15	0.962951
H16	O23	0.984820
O17	H25	1.039733
O17	H18	1.039269
O17	H19	1.037570
O20	H21	0.985642
O20	H22	0.962746
O23	H24	0.981740
O26	H27	0.975435
O26	H28	0.976143
O29	H31	0.991842
O29	H30	0.962425
O32	H34	0.978288
O32	H33	0.987625
O35	H37	0.962762
O35	H36	0.976948
O38	H39	0.979120
O38	H40	0.988476
O41	H42	0.962192
O41	H44	0.981952

Solvation input


CPCM Dielectric	-0.16522139Eh
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	-1144.79450046	Eh
Nuclear Repulsion	1442.91006391	Eh
Electronic Energy	-2587.70456437	Eh
One Electron Energy	-4437.68462419	Eh
Two Electron Energy	1849.98005982	Eh
Potential Energy	-2282.26349119	Eh
Kinetic Energy	1137.46899074	Eh
Virial Ratio	2.00644018

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38815	0.34936	-0.03878
y	0.86160	-0.63436	0.22724
z	2.12455	-0.41735	1.70719
μ [Debye]			4.37872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79450046	Eh
Dispersion correction	-0.01967472	Eh
Final Single Point Energy	-1144.67263184	Eh
CPCM Dielectric	-0.16522139	Eh
Nuclear Repulsion	1442.91006391	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF226_orca
O	-1.616967	-1.026661	1.925791
H	-2.386702	0.632013	1.742865
H	1.456371	-0.598609	1.771496
O	2.198067	0.932872	1.595896
H	3.141825	0.760735	1.352793
O	3.407659	-0.432938	-1.618183
H	3.908944	-0.646827	-2.412614
H	2.222544	1.475449	2.390858
H	2.865532	0.325192	-1.864620
O	-2.915178	1.424835	1.533281
H	-3.477252	1.137831	0.792103
O	0.993856	-1.467213	1.727010
H	1.406405	-2.047453	2.405597
O	2.114500	-3.161376	3.544729
H	2.086227	-4.018243	3.106260
H	-2.203151	-1.527626	0.368464
O	-0.509846	-1.492941	-2.041061
H	-0.340630	-0.492326	-2.265148
H	0.318333	-1.841639	-1.522331
O	-2.474852	2.225135	-2.230168
H	-2.151043	2.701374	-1.430271
H	-2.828576	2.900365	-2.818236
O	-2.516611	-1.704543	-0.548222
H	-3.133305	-0.965066	-0.739729
H	-1.341067	-1.563130	-1.420424
O	1.085499	2.281123	-0.589353
H	0.245477	2.650990	-0.259150
H	1.458008	1.788391	0.166496
O	-1.471106	3.157247	0.103841
H	-1.678657	4.047861	0.403825
H	-1.961039	2.541241	0.707375
O	1.516188	-2.300344	-0.785626
H	1.350841	-2.038710	0.152250
H	2.229232	-1.703378	-1.089347
O	4.664283	0.355934	0.724973
H	4.350462	0.066733	-0.153837
H	4.899767	-0.461321	1.176140
O	-0.068295	0.908075	-2.617711
H	-0.930706	1.371607	-2.625591
H	0.424765	1.335583	-1.875273
O	-4.088660	0.506091	-0.884046
H	-5.003719	0.505039	-1.181502
H	-0.640711	-1.192975	1.917270
H	-3.608031	1.132133	-1.468252
H	-1.972538	-1.564871	2.640034
H	1.482643	-3.247103	4.266173

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	H45	0.962416
O1	H43	0.990358
H2	O10	0.975592
H3	O12	0.985075
O4	H5	0.989651
O4	H8	0.962784
O6	H9	0.964051
O6	H7	0.963408
O10	H11	0.973470
O12	H13	0.983542
O14	H46	0.962847
O14	H15	0.962951
H16	O23	0.984820
O17	H25	1.039733
O17	H18	1.039269
O17	H19	1.037570
O20	H21	0.985642
O20	H22	0.962746
O23	H24	0.981740
O26	H27	0.975435
O26	H28	0.976143
O29	H31	0.991842
O29	H30	0.962425
O32	H34	0.978288
O32	H33	0.987625
O35	H37	0.962762
O35	H36	0.976948
O38	H39	0.979120
O38	H40	0.988476
O41	H42	0.962192
O41	H44	0.981952

Solvation input


CPCM Dielectric	-0.16522112Eh
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	-1144.79447971	Eh
Nuclear Repulsion	1442.91006391	Eh
Electronic Energy	-2587.70454362	Eh
One Electron Energy	-4437.68348363	Eh
Two Electron Energy	1849.97894001	Eh
Potential Energy	-2282.26220783	Eh
Kinetic Energy	1137.46772812	Eh
Virial Ratio	2.00644128

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38815	0.34943	-0.03872
y	0.86160	-0.63438	0.22722
z	2.12455	-0.41733	1.70721
μ [Debye]			4.37875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79447971	Eh
Dispersion correction	-0.01967472	Eh
Final Single Point Energy	-1144.67261109	Eh
CPCM Dielectric	-0.16522112	Eh
Nuclear Repulsion	1442.91006391	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF226_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497031
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 )

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