/15H2O/14H2O/water CONF309

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.579461	0.545158	-2.528468
H	0.591878	3.329390	3.697324
H	1.338170	-1.114816	-2.761577
O	1.966184	0.154241	0.284195
H	2.360741	-0.725685	0.134285
O	-1.427153	1.720043	1.982102
H	-0.846131	1.991744	2.730550
H	1.017378	-0.056177	0.449446
H	-1.131335	0.821831	1.747958
O	0.399217	2.404028	3.866128
H	1.166123	1.913801	3.492526
O	1.250555	-2.101862	-2.759235
H	1.649227	-2.410481	-3.578666
O	2.524118	1.013813	2.859417
H	2.354181	0.723586	1.938331
H	2.544456	0.199364	3.371072
O	-0.882957	1.752858	-2.267117
H	-0.648665	2.276814	-1.462408
H	-1.278818	2.374660	-2.888550
O	2.540876	-2.529429	-0.380065
H	2.160473	-2.448215	-1.281418
H	3.405526	-2.932726	-0.499409
O	-0.564635	-0.658721	0.844920
H	-1.175298	-0.573556	0.078573
H	-0.400965	-1.623654	0.935677
O	-0.131695	3.023797	-0.027994
H	0.776004	2.705577	0.068017
H	-0.622164	2.576069	0.703970
O	-3.915852	1.289708	0.562916
H	-3.166757	1.541269	1.128867
H	-4.464701	0.733525	1.127557
O	-0.026198	-3.361210	0.675898
H	0.904980	-3.232198	0.438002
H	-0.492082	-3.347644	-0.184412
O	-1.241760	-2.985580	-1.820262
H	-0.410472	-2.687013	-2.234609
H	-1.721039	-2.165737	-1.625972
O	-2.388797	-0.276859	-1.176815
H	-1.902535	0.429754	-1.648420
H	1.795588	0.523441	-1.578309
H	-3.017692	0.199753	-0.597081
H	0.705614	0.977213	-2.564486

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.974672
O1	H42	0.975488
H2	O10	0.960160
H3	O12	0.990930
O4	H5	0.975919
O4	H8	0.985808
O6	H9	0.974226
O6	H7	0.985689
O10	H11	0.983893
O12	H13	0.962108
O14	H16	0.962046
O14	H15	0.980566
O17	H18	0.988423
O17	H19	0.964118
O20	H21	0.981702
O20	H22	0.961515
O23	H24	0.983590
O23	H25	0.982914
O26	H28	0.988328
O26	H27	0.966643
O29	H31	0.964051
O29	H30	0.971971
O32	H33	0.969707
O32	H34	0.978450
O35	H37	0.969329
O35	H36	0.975636
O38	H41	0.979163
O38	H39	0.978858

Solvation input


CPCM Dielectric	-0.09634558Eh
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	-1068.04659144	Eh
Nuclear Repulsion	1284.17380459	Eh
Electronic Energy	-2352.22039603	Eh
One Electron Energy	-4032.89895810	Eh
Two Electron Energy	1680.67856206	Eh
Potential Energy	-2129.28874474	Eh
Kinetic Energy	1061.24215329	Eh
Virial Ratio	2.00641177

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77206	0.12625	1.89831
y	0.01658	0.24245	0.25903
z	-0.91093	-0.16470	-1.07563
μ [Debye]			5.58483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04659144	Eh
Dispersion correction	-0.01879281	Eh
Final Single Point Energy	-1067.93219821	Eh
CPCM Dielectric	-0.09634558	Eh
Nuclear Repulsion	1284.17380459	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.582227	0.543648	-2.526749
H	0.592578	3.327992	3.690055
H	1.340044	-1.111432	-2.759025
O	1.963132	0.153372	0.286518
H	2.359218	-0.726524	0.138285
O	-1.421972	1.718013	1.979355
H	-0.841436	1.989535	2.728554
H	1.014427	-0.058630	0.450757
H	-1.128038	0.817754	1.748137
O	0.398647	2.401868	3.862459
H	1.169832	1.912562	3.496674
O	1.249342	-2.098093	-2.755643
H	1.650587	-2.407420	-3.573726
O	2.525902	1.014841	2.857537
H	2.352686	0.722886	1.938085
H	2.544057	0.200747	3.369629
O	-0.884901	1.747484	-2.267363
H	-0.651951	2.270861	-1.460387
H	-1.272755	2.371404	-2.889447
O	2.540617	-2.527527	-0.376718
H	2.159759	-2.449829	-1.278038
H	3.402386	-2.938711	-0.494109
O	-0.564768	-0.655906	0.844198
H	-1.178149	-0.571026	0.080650
H	-0.407044	-1.620852	0.938379
O	-0.136574	3.026188	-0.032790
H	0.769397	2.713223	0.063076
H	-0.625393	2.574327	0.694781
O	-3.912150	1.287509	0.569541
H	-3.166253	1.541985	1.136053
H	-4.453589	0.722983	1.129964
O	-0.028246	-3.355720	0.674710
H	0.903983	-3.235332	0.433435
H	-0.493697	-3.344719	-0.186412
O	-1.241357	-2.982780	-1.824266
H	-0.412220	-2.683629	-2.241874
H	-1.717572	-2.163195	-1.628222
O	-2.390262	-0.276086	-1.177869
H	-1.906188	0.431420	-1.650358
H	1.794998	0.522981	-1.575837
H	-3.016253	0.201565	-0.596017
H	0.710015	0.982071	-2.563338

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.974645
O1	H42	0.976887
H2	O10	0.961789
H3	O12	0.990827
O4	H5	0.976255
O4	H8	0.985881
O6	H9	0.974846
O6	H7	0.985924
O10	H11	0.983842
O12	H13	0.962258
O14	H16	0.961934
O14	H15	0.980119
O17	H18	0.989646
O17	H19	0.962650
O20	H21	0.981564
O20	H22	0.962028
O23	H24	0.983080
O23	H25	0.982277
O26	H28	0.986145
O26	H27	0.963286
O29	H31	0.962247
O29	H30	0.970596
O32	H33	0.970442
O32	H34	0.978926
O35	H37	0.967953
O35	H36	0.975375
O38	H41	0.979064
O38	H39	0.978845

Solvation input


CPCM Dielectric	-0.09606934Eh
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	-1068.04685765	Eh
Nuclear Repulsion	1284.86901082	Eh
Electronic Energy	-2352.91586847	Eh
One Electron Energy	-4034.29872903	Eh
Two Electron Energy	1681.38286056	Eh
Potential Energy	-2129.30678235	Eh
Kinetic Energy	1061.25992470	Eh
Virial Ratio	2.00639517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77639	0.13243	1.90881
y	-0.00052	0.24328	0.24276
z	-0.90404	-0.16188	-1.06592
μ [Debye]			5.59120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04685765	Eh
Dispersion correction	-0.0188078	Eh
Final Single Point Energy	-1067.93233253	Eh
CPCM Dielectric	-0.09606934	Eh
Nuclear Repulsion	1284.86901082	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.586484	0.544240	-2.523058
H	0.595723	3.324702	3.677901
H	1.342295	-1.105368	-2.753046
O	1.957692	0.151669	0.291342
H	2.354847	-0.728209	0.143786
O	-1.415831	1.713949	1.978133
H	-0.832473	1.986042	2.725643
H	1.008659	-0.061590	0.454898
H	-1.121645	0.813231	1.745897
O	0.399955	2.399497	3.858953
H	1.170291	1.908287	3.493792
O	1.249406	-2.092344	-2.750157
H	1.654126	-2.400773	-3.566965
O	2.529910	1.016369	2.856336
H	2.351853	0.723284	1.938176
H	2.545264	0.202154	3.368267
O	-0.886824	1.739026	-2.267781
H	-0.653532	2.264844	-1.461117
H	-1.264524	2.364418	-2.893514
O	2.538191	-2.528216	-0.369921
H	2.161123	-2.446351	-1.272317
H	3.396142	-2.948993	-0.484331
O	-0.567232	-0.653101	0.843873
H	-1.179019	-0.567616	0.079569
H	-0.410755	-1.617982	0.938032
O	-0.147518	3.028319	-0.042039
H	0.760770	2.727524	0.052263
H	-0.628597	2.575709	0.687984
O	-3.907695	1.283452	0.581338
H	-3.161807	1.539681	1.145699
H	-4.437027	0.704805	1.137565
O	-0.035394	-3.352821	0.671212
H	0.897918	-3.231551	0.432247
H	-0.496254	-3.338297	-0.192688
O	-1.241677	-2.978610	-1.833363
H	-0.412412	-2.677832	-2.249525
H	-1.715267	-2.159212	-1.634208
O	-2.394226	-0.274912	-1.178745
H	-1.909666	0.432045	-1.652279
H	1.794852	0.523171	-1.570967
H	-3.015379	0.206000	-0.594412
H	0.712339	0.981060	-2.559463

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.974853
O1	H42	0.977889
H2	O10	0.962865
H3	O12	0.991342
O4	H5	0.976571
O4	H8	0.986354
O6	H9	0.975588
O6	H7	0.986465
O10	H11	0.983894
O12	H13	0.962342
O14	H16	0.961902
O14	H15	0.980113
O17	H18	0.990766
O17	H19	0.961933
O20	H21	0.981428
O20	H22	0.962405
O23	H24	0.982727
O23	H25	0.982011
O26	H28	0.984493
O26	H27	0.961435
O29	H31	0.961464
O29	H30	0.969797
O32	H33	0.971021
O32	H34	0.979248
O35	H37	0.967142
O35	H36	0.975366
O38	H41	0.979057
O38	H39	0.979194

Solvation input


CPCM Dielectric	-0.09638359Eh
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	-1068.04714256	Eh
Nuclear Repulsion	1285.62091359	Eh
Electronic Energy	-2353.66805615	Eh
One Electron Energy	-4035.76434595	Eh
Two Electron Energy	1682.09628980	Eh
Potential Energy	-2129.31989943	Eh
Kinetic Energy	1061.27275687	Eh
Virial Ratio	2.00638327

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.81235	0.14234	1.95468
y	0.00013	0.24655	0.24668
z	-0.91173	-0.15728	-1.06901
μ [Debye]			5.69750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04714256	Eh
Dispersion correction	-0.01883247	Eh
Final Single Point Energy	-1067.93241659	Eh
CPCM Dielectric	-0.09638359	Eh
Nuclear Repulsion	1285.62091359	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.592801	0.546922	-2.515084
H	0.599466	3.320723	3.660539
H	1.348036	-1.095781	-2.743061
O	1.949917	0.150586	0.298700
H	2.348606	-0.729055	0.153340
O	-1.406969	1.708609	1.976401
H	-0.820003	1.980065	2.722174
H	1.000040	-0.063959	0.460254
H	-1.112357	0.808236	1.740244
O	0.403838	2.397022	3.851147
H	1.177304	1.905656	3.491911
O	1.252017	-2.083434	-2.742310
H	1.661182	-2.390181	-3.557581
O	2.535870	1.016274	2.855248
H	2.352572	0.720771	1.938560
H	2.548813	0.202617	3.368227
O	-0.887147	1.726856	-2.270154
H	-0.660032	2.256680	-1.462847
H	-1.252469	2.352453	-2.903105
O	2.533594	-2.528213	-0.358460
H	2.158497	-2.447311	-1.261675
H	3.385035	-2.963729	-0.468596
O	-0.571417	-0.649711	0.841366
H	-1.182704	-0.563906	0.076857
H	-0.418774	-1.615055	0.937527
O	-0.165762	3.032891	-0.057654
H	0.749206	2.751979	0.034058
H	-0.635130	2.575907	0.676546
O	-3.901361	1.276114	0.600713
H	-3.152053	1.534053	1.159867
H	-4.410796	0.674281	1.152046
O	-0.046066	-3.347197	0.664680
H	0.888254	-3.226946	0.427549
H	-0.502814	-3.331342	-0.201616
O	-1.240904	-2.971167	-1.846778
H	-0.410304	-2.667471	-2.258901
H	-1.714666	-2.152488	-1.645843
O	-2.400885	-0.272285	-1.180689
H	-1.915724	0.434415	-1.655247
H	1.795956	0.526090	-1.561543
H	-3.014989	0.211079	-0.590620
H	0.715447	0.978468	-2.552548

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.975165
O1	H42	0.978461
H2	O10	0.963237
H3	O12	0.992310
O4	H5	0.976653
O4	H8	0.987115
O6	H9	0.976339
O6	H7	0.987114
O10	H11	0.984246
O12	H13	0.962381
O14	H16	0.961953
O14	H15	0.980427
O17	H18	0.991988
O17	H19	0.962008
O20	H21	0.981346
O20	H22	0.962682
O23	H24	0.982603
O23	H25	0.982057
O26	H28	0.983967
O26	H27	0.961504
O29	H31	0.962130
O29	H30	0.969870
O32	H33	0.971414
O32	H34	0.979458
O35	H37	0.966985
O35	H36	0.975691
O38	H41	0.979258
O38	H39	0.979802

Solvation input


CPCM Dielectric	-0.09660167Eh
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	-1068.04758139	Eh
Nuclear Repulsion	1286.72240259	Eh
Electronic Energy	-2354.76998398	Eh
One Electron Energy	-4037.94535834	Eh
Two Electron Energy	1683.17537435	Eh
Potential Energy	-2129.32391928	Eh
Kinetic Energy	1061.27633789	Eh
Virial Ratio	2.00638028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.85662	0.15693	2.01355
y	-0.01689	0.25115	0.23427
z	-0.91371	-0.15001	-1.06372
μ [Debye]			5.81887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04758139	Eh
Dispersion correction	-0.0188657	Eh
Final Single Point Energy	-1067.93250295	Eh
CPCM Dielectric	-0.09660167	Eh
Nuclear Repulsion	1286.72240259	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.599180	0.551107	-2.502878
H	0.605940	3.317489	3.642615
H	1.356080	-1.085943	-2.731217
O	1.942798	0.150246	0.308181
H	2.341962	-0.729202	0.164088
O	-1.397744	1.704059	1.973522
H	-0.807463	1.975972	2.717407
H	0.991540	-0.064368	0.466028
H	-1.102739	0.804236	1.733656
O	0.411142	2.395759	3.842023
H	1.185444	1.902631	3.485840
O	1.257064	-2.074320	-2.734228
H	1.669987	-2.378974	-3.548363
O	2.543554	1.014125	2.856035
H	2.354312	0.717182	1.940340
H	2.555171	0.201239	3.370393
O	-0.887296	1.713966	-2.275186
H	-0.664876	2.251287	-1.470325
H	-1.242530	2.336278	-2.917688
O	2.524677	-2.531933	-0.344890
H	2.158245	-2.442937	-1.250959
H	3.370464	-2.979565	-0.448575
O	-0.577248	-0.648335	0.836883
H	-1.187414	-0.561143	0.071418
H	-0.427353	-1.614519	0.933194
O	-0.188402	3.037740	-0.075190
H	0.735238	2.780543	0.013103
H	-0.642984	2.575836	0.666184
O	-3.893606	1.265000	0.624295
H	-3.138485	1.524551	1.176388
H	-4.381647	0.641195	1.172058
O	-0.059950	-3.343103	0.656193
H	0.875712	-3.222119	0.424283
H	-0.511773	-3.324421	-0.212593
O	-1.240091	-2.961494	-1.862469
H	-0.406012	-2.654620	-2.266321
H	-1.716221	-2.144185	-1.659908
O	-2.409045	-0.269503	-1.182161
H	-1.922672	0.436013	-1.658369
H	1.798377	0.531261	-1.548209
H	-3.017153	0.215343	-0.586875
H	0.718963	0.976911	-2.543284

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.975431
O1	H42	0.978634
H2	O10	0.962962
H3	O12	0.993329
O4	H5	0.976485
O4	H8	0.987860
O6	H9	0.976855
O6	H7	0.987792
O10	H11	0.984675
O12	H13	0.962359
O14	H16	0.962020
O14	H15	0.981063
O17	H18	0.992968
O17	H19	0.962430
O20	H21	0.981404
O20	H22	0.962539
O23	H24	0.982772
O23	H25	0.982474
O26	H28	0.984701
O26	H27	0.962838
O29	H31	0.962996
O29	H30	0.970763
O32	H33	0.971536
O32	H34	0.979430
O35	H37	0.967329
O35	H36	0.976195
O38	H41	0.979406
O38	H39	0.980350

Solvation input


CPCM Dielectric	-0.09690666Eh
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	-1068.04804932	Eh
Nuclear Repulsion	1287.78708048	Eh
Electronic Energy	-2355.83512980	Eh
One Electron Energy	-4040.05543449	Eh
Two Electron Energy	1684.22030469	Eh
Potential Energy	-2129.32014941	Eh
Kinetic Energy	1061.27210008	Eh
Virial Ratio	2.00638474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.91281	0.17160	2.08441
y	-0.01719	0.25630	0.23911
z	-0.92055	-0.14341	-1.06396
μ [Debye]			5.97941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04804932	Eh
Dispersion correction	-0.01889687	Eh
Final Single Point Energy	-1067.93257647	Eh
CPCM Dielectric	-0.09690666	Eh
Nuclear Repulsion	1287.78708048	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.605085	0.557188	-2.489954
H	0.613311	3.317138	3.629166
H	1.364743	-1.077388	-2.720891
O	1.938403	0.151922	0.316803
H	2.338131	-0.727223	0.175019
O	-1.389794	1.702846	1.968325
H	-0.798457	1.974647	2.711819
H	0.986084	-0.062655	0.470395
H	-1.095964	0.802992	1.726695
O	0.419659	2.396941	3.833192
H	1.194722	1.901557	3.480631
O	1.264850	-2.066244	-2.727799
H	1.679482	-2.369051	-3.541672
O	2.550111	1.010739	2.858266
H	2.355903	0.714483	1.942737
H	2.562299	0.198314	3.373410
O	-0.886038	1.705256	-2.282519
H	-0.673714	2.248403	-1.478200
H	-1.237784	2.321818	-2.932855
O	2.515737	-2.534691	-0.332750
H	2.153710	-2.445652	-1.240585
H	3.356424	-2.992342	-0.431078
O	-0.583133	-0.649715	0.830538
H	-1.192945	-0.560937	0.064480
H	-0.434144	-1.616758	0.925634
O	-0.205781	3.041733	-0.089193
H	0.722667	2.799142	-0.002936
H	-0.651182	2.576716	0.657288
O	-3.885987	1.251163	0.646150
H	-3.125199	1.513259	1.191298
H	-4.360085	0.618130	1.194308
O	-0.072248	-3.341307	0.647813
H	0.864531	-3.219309	0.421055
H	-0.521036	-3.320669	-0.222221
O	-1.238438	-2.951761	-1.875890
H	-0.400402	-2.642159	-2.270425
H	-1.718911	-2.136448	-1.673078
O	-2.416238	-0.267464	-1.184206
H	-1.928793	0.437075	-1.661255
H	1.801244	0.537112	-1.534548
H	-3.019553	0.216348	-0.583070
H	0.721898	0.975929	-2.534707

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.975542
O1	H42	0.978451
H2	O10	0.962232
H3	O12	0.993913
O4	H5	0.976105
O4	H8	0.988203
O6	H9	0.976964
O6	H7	0.988098
O10	H11	0.985103
O12	H13	0.962289
O14	H16	0.962058
O14	H15	0.981671
O17	H18	0.993488
O17	H19	0.962710
O20	H21	0.981405
O20	H22	0.962220
O23	H24	0.983157
O23	H25	0.983063
O26	H28	0.985828
O26	H27	0.963487
O29	H31	0.962277
O29	H30	0.971946
O32	H33	0.971523
O32	H34	0.979181
O35	H37	0.967844
O35	H36	0.976635
O38	H41	0.979504
O38	H39	0.980588

Solvation input


CPCM Dielectric	-0.09694997Eh
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	-1068.04842857	Eh
Nuclear Repulsion	1288.58117540	Eh
Electronic Energy	-2356.62960397	Eh
One Electron Energy	-4041.63340953	Eh
Two Electron Energy	1685.00380556	Eh
Potential Energy	-2129.31621372	Eh
Kinetic Energy	1061.26778515	Eh
Virial Ratio	2.00638919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.93491	0.18152	2.11643
y	-0.02559	0.25826	0.23267
z	-0.91655	-0.13840	-1.05495
μ [Debye]			6.03982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04842857	Eh
Dispersion correction	-0.01891878	Eh
Final Single Point Energy	-1067.93263792	Eh
CPCM Dielectric	-0.09694997	Eh
Nuclear Repulsion	1288.5811754	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.612170	0.566002	-2.472271
H	0.624393	3.319873	3.612994
H	1.378049	-1.067959	-2.708712
O	1.935152	0.154732	0.328070
H	2.335205	-0.724161	0.188745
O	-1.380155	1.703339	1.959162
H	-0.788856	1.976463	2.702276
H	0.981702	-0.059574	0.474548
H	-1.086995	0.803465	1.717333
O	0.431321	2.401181	3.821700
H	1.207337	1.901680	3.475679
O	1.275873	-2.056758	-2.720164
H	1.692122	-2.358533	-3.533528
O	2.557464	1.005707	2.862549
H	2.358575	0.710212	1.947239
H	2.571475	0.194253	3.379150
O	-0.886686	1.696230	-2.293408
H	-0.680588	2.248677	-1.493760
H	-1.236706	2.303527	-2.953651
O	2.502129	-2.541099	-0.317366
H	2.151956	-2.442827	-1.229318
H	3.336901	-3.010792	-0.407154
O	-0.590258	-0.653540	0.820399
H	-1.200882	-0.561891	0.054781
H	-0.443543	-1.621809	0.913681
O	-0.225188	3.046068	-0.104259
H	0.705950	2.814598	-0.019726
H	-0.663381	2.577356	0.645378
O	-3.878545	1.234037	0.675973
H	-3.110191	1.499751	1.210702
H	-4.333593	0.587182	1.224965
O	-0.087990	-3.340573	0.636437
H	0.850921	-3.220987	0.416835
H	-0.532344	-3.318998	-0.235564
O	-1.236381	-2.938394	-1.892276
H	-0.393920	-2.626263	-2.275681
H	-1.721522	-2.125745	-1.688359
O	-2.426552	-0.264706	-1.185831
H	-1.938496	0.438041	-1.664599
H	1.804383	0.545394	-1.516017
H	-3.023732	0.217113	-0.576727
H	0.726616	0.978549	-2.524073

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.975598
O1	H42	0.978307
H2	O10	0.961681
H3	O12	0.994130
O4	H5	0.975657
O4	H8	0.988155
O6	H9	0.976830
O6	H7	0.988155
O10	H11	0.985613
O12	H13	0.962233
O14	H16	0.962045
O14	H15	0.982174
O17	H18	0.993535
O17	H19	0.962935
O20	H21	0.981802
O20	H22	0.962038
O23	H24	0.983581
O23	H25	0.983754
O26	H28	0.986742
O26	H27	0.963194
O29	H31	0.962747
O29	H30	0.973091
O32	H33	0.971638
O32	H34	0.978929
O35	H37	0.968164
O35	H36	0.976814
O38	H41	0.979684
O38	H39	0.980444

Solvation input


CPCM Dielectric	-0.09698847Eh
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	-1068.04880396	Eh
Nuclear Repulsion	1289.31484615	Eh
Electronic Energy	-2357.36365011	Eh
One Electron Energy	-4043.10114100	Eh
Two Electron Energy	1685.73749089	Eh
Potential Energy	-2129.31419621	Eh
Kinetic Energy	1061.26539224	Eh
Virial Ratio	2.00639181

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.96947	0.19280	2.16228
y	-0.03983	0.25687	0.21703
z	-0.91559	-0.13547	-1.05106
μ [Debye]			6.13583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04880396	Eh
Dispersion correction	-0.01893654	Eh
Final Single Point Energy	-1067.93268811	Eh
CPCM Dielectric	-0.09698847	Eh
Nuclear Repulsion	1289.31484615	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.614246	0.569307	-2.469236
H	0.628204	3.323582	3.612026
H	1.380990	-1.067078	-2.707711
O	1.936892	0.156108	0.329873
H	2.337245	-0.722621	0.190948
O	-1.378818	1.705447	1.955332
H	-0.788841	1.979048	2.698901
H	0.983771	-0.058628	0.474574
H	-1.086112	0.805162	1.715393
O	0.433674	2.404907	3.820194
H	1.208461	1.903265	3.474879
O	1.280051	-2.055433	-2.719140
H	1.696000	-2.357471	-3.532575
O	2.557950	1.004560	2.865423
H	2.359454	0.709422	1.950067
H	2.572353	0.193382	3.382341
O	-0.888103	1.697214	-2.297935
H	-0.685426	2.248768	-1.497671
H	-1.241350	2.302662	-2.957560
O	2.500028	-2.542756	-0.315184
H	2.150050	-2.446139	-1.227150
H	3.333541	-3.014437	-0.404348
O	-0.590684	-0.656449	0.817474
H	-1.202080	-0.563476	0.052677
H	-0.443634	-1.624871	0.908997
O	-0.224473	3.045895	-0.105112
H	0.705140	2.810730	-0.020386
H	-0.663776	2.578549	0.644579
O	-3.878384	1.229484	0.681403
H	-3.110713	1.497530	1.215209
H	-4.335335	0.587605	1.232210
O	-0.089741	-3.343815	0.633675
H	0.849404	-3.224234	0.414788
H	-0.534112	-3.320675	-0.238272
O	-1.235985	-2.936060	-1.894896
H	-0.393233	-2.623967	-2.276598
H	-1.720707	-2.123961	-1.688953
O	-2.428650	-0.264516	-1.185619
H	-1.941776	0.438374	-1.664601
H	1.804670	0.547433	-1.512706
H	-3.025769	0.215483	-0.575384
H	0.728774	0.981457	-2.523600

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.975546
O1	H42	0.978204
H2	O10	0.961842
H3	O12	0.993562
O4	H5	0.975575
O4	H8	0.987669
O6	H9	0.976607
O6	H7	0.987839
O10	H11	0.985486
O12	H13	0.962246
O14	H16	0.961988
O14	H15	0.982030
O17	H18	0.992830
O17	H19	0.962526
O20	H21	0.981581
O20	H22	0.961861
O23	H24	0.983546
O23	H25	0.983789
O26	H28	0.986629
O26	H27	0.962633
O29	H31	0.961354
O29	H30	0.972685
O32	H33	0.971702
O32	H34	0.978924
O35	H37	0.967922
O35	H36	0.976386
O38	H41	0.979457
O38	H39	0.980063

Solvation input


CPCM Dielectric	-0.09691289Eh
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	-1068.04875122	Eh
Nuclear Repulsion	1289.08564657	Eh
Electronic Energy	-2357.13439779	Eh
One Electron Energy	-4042.64518046	Eh
Two Electron Energy	1685.51078267	Eh
Potential Energy	-2129.32400643	Eh
Kinetic Energy	1061.27525521	Eh
Virial Ratio	2.00638241

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95537	0.19125	2.14661
y	-0.04402	0.25357	0.20954
z	-0.90929	-0.13600	-1.04529
μ [Debye]			6.09210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04875122	Eh
Dispersion correction	-0.0189279	Eh
Final Single Point Energy	-1067.93270381	Eh
CPCM Dielectric	-0.09691289	Eh
Nuclear Repulsion	1289.08564657	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF309_orca
O	1.614246	0.569307	-2.469236
H	0.628204	3.323582	3.612026
H	1.380990	-1.067078	-2.707711
O	1.936892	0.156108	0.329873
H	2.337245	-0.722621	0.190948
O	-1.378818	1.705447	1.955332
H	-0.788841	1.979048	2.698901
H	0.983771	-0.058628	0.474574
H	-1.086112	0.805162	1.715393
O	0.433674	2.404907	3.820194
H	1.208461	1.903265	3.474879
O	1.280051	-2.055433	-2.719140
H	1.696000	-2.357471	-3.532575
O	2.557950	1.004560	2.865423
H	2.359454	0.709422	1.950067
H	2.572353	0.193382	3.382341
O	-0.888103	1.697214	-2.297935
H	-0.685426	2.248768	-1.497671
H	-1.241350	2.302662	-2.957560
O	2.500028	-2.542756	-0.315184
H	2.150050	-2.446139	-1.227150
H	3.333541	-3.014437	-0.404348
O	-0.590684	-0.656449	0.817474
H	-1.202080	-0.563476	0.052677
H	-0.443634	-1.624871	0.908997
O	-0.224473	3.045895	-0.105112
H	0.705140	2.810730	-0.020386
H	-0.663776	2.578549	0.644579
O	-3.878384	1.229484	0.681403
H	-3.110713	1.497530	1.215209
H	-4.335335	0.587605	1.232210
O	-0.089741	-3.343815	0.633675
H	0.849404	-3.224234	0.414788
H	-0.534112	-3.320675	-0.238272
O	-1.235985	-2.936060	-1.894896
H	-0.393233	-2.623967	-2.276598
H	-1.720707	-2.123961	-1.688953
O	-2.428650	-0.264516	-1.185619
H	-1.941776	0.438374	-1.664601
H	1.804670	0.547433	-1.512706
H	-3.025769	0.215483	-0.575384
H	0.728774	0.981457	-2.523600

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H40	0.975546
O1	H42	0.978204
H2	O10	0.961842
H3	O12	0.993562
O4	H5	0.975575
O4	H8	0.987669
O6	H9	0.976607
O6	H7	0.987839
O10	H11	0.985486
O12	H13	0.962246
O14	H16	0.961988
O14	H15	0.982030
O17	H18	0.992830
O17	H19	0.962526
O20	H21	0.981581
O20	H22	0.961861
O23	H24	0.983546
O23	H25	0.983789
O26	H28	0.986629
O26	H27	0.962633
O29	H31	0.961354
O29	H30	0.972685
O32	H33	0.971702
O32	H34	0.978924
O35	H37	0.967922
O35	H36	0.976386
O38	H41	0.979457
O38	H39	0.980063

Solvation input


CPCM Dielectric	-0.09691338Eh
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	-1068.04871155	Eh
Nuclear Repulsion	1289.08564657	Eh
Electronic Energy	-2357.13435813	Eh
One Electron Energy	-4042.64288940	Eh
Two Electron Energy	1685.50853128	Eh
Potential Energy	-2129.32121943	Eh
Kinetic Energy	1061.27250788	Eh
Virial Ratio	2.00638498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95537	0.19123	2.14660
y	-0.04402	0.25354	0.20951
z	-0.90929	-0.13607	-1.04536
μ [Debye]			6.09212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.04871155	Eh
Dispersion correction	-0.0189279	Eh
Final Single Point Energy	-1067.93266414	Eh
CPCM Dielectric	-0.09691338	Eh
Nuclear Repulsion	1289.08564657	Eh

Report data

This HTML file

Title:	/15H2O/14H2O/water CONF309_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496941
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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