/15H2O/14H2OH3O/water CONF82

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF82_orca
O	-2.513384	1.596890	0.797941
H	-1.045464	3.488670	3.152404
H	-3.097860	-3.036306	-1.196754
O	1.164416	-2.472385	-2.338470
H	0.825280	-2.952619	-1.554239
O	-1.114784	-0.968504	-2.788042
H	-1.578139	-0.930832	-3.630917
H	0.391127	-1.951193	-2.641928
H	-1.698135	-1.476574	-2.179966
O	-0.782632	2.672992	2.713771
H	-0.836336	1.970920	3.404256
O	-2.444366	-2.397406	-0.893908
H	-1.662311	-2.924165	-0.620180
O	-0.950981	0.659670	4.503160
H	-1.757638	0.812790	5.011590
H	-0.028152	-4.431201	0.210020
O	2.722320	-0.757622	-1.365081
H	2.204541	-0.371310	-0.567424
H	2.853499	0.010743	-2.042572
O	1.699395	2.592671	1.591413
H	1.633083	3.110353	0.781220
H	0.825074	2.694505	2.026700
O	-0.070067	-3.520743	-0.099338
H	0.056339	-2.955654	0.692769
H	2.101240	-1.475196	-1.794011
O	-0.603995	1.221847	-1.187754
H	-0.818474	0.522558	-1.838202
H	0.029256	0.800134	-0.565876
O	-2.541640	-1.002001	1.618706
H	-2.677514	-1.484914	0.785273
H	-2.548077	-0.053130	1.352762
O	1.321299	2.970222	-1.998588
H	0.556825	2.393827	-1.773162
H	0.995333	3.586048	-2.665716
O	3.016752	1.161701	-2.982569
H	2.407206	1.872780	-2.650210
H	3.906722	1.513646	-2.864798
O	1.301327	0.194786	0.490660
H	1.526272	1.031148	0.972846
H	0.891762	-0.440585	1.123354
O	0.010755	-1.666606	1.915748
H	0.200038	-1.862327	2.839730
H	-1.911500	1.490648	0.035434
H	-0.946292	-1.392887	1.879757
H	-1.966372	2.038889	1.474453
H	-1.169491	-0.094399	3.939231

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	0.975835
O1	H43	0.977225
H2	O10	0.962710
H3	O12	0.962789
O4	H8	0.980665
O4	H5	0.980131
O6	H9	0.983966
O6	H7	0.962577
O10	H11	0.986184
O12	H13	0.981841
O14	H46	0.966635
O14	H15	0.965734
H16	O23	0.962493
O17	H18	1.026445
O17	H19	1.032757
O17	H25	1.041458
O20	H21	0.963745
O20	H22	0.981979
O23	H24	0.981192
O26	H27	0.978820
O26	H28	0.982640
O29	H30	0.972768
O29	H31	0.985456
O32	H33	0.983600
O32	H34	0.964653
O35	H36	0.993802
O35	H37	0.964252
O38	H40	0.985769
O38	H39	0.991264
O41	H42	0.963264
O41	H44	0.996070

Solvation input


CPCM Dielectric	-0.16725127Eh
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	-1144.79687333	Eh
Nuclear Repulsion	1472.21341926	Eh
Electronic Energy	-2617.01029259	Eh
One Electron Energy	-4495.18527566	Eh
Two Electron Energy	1878.17498307	Eh
Potential Energy	-2282.20826250	Eh
Kinetic Energy	1137.41138916	Eh
Virial Ratio	2.00649324

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30643	1.07774	-1.22869
y	-0.90033	-0.67633	-1.57666
z	0.94705	-0.36953	0.57753
μ [Debye]			5.28857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79687333	Eh
Dispersion correction	-0.02077794	Eh
Final Single Point Energy	-1144.67412722	Eh
CPCM Dielectric	-0.16725127	Eh
Nuclear Repulsion	1472.21341926	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF82_orca
O	-2.513692	1.593524	0.798332
H	-1.045620	3.488041	3.151344
H	-3.096374	-3.035279	-1.197889
O	1.163924	-2.471429	-2.336505
H	0.823562	-2.950214	-1.552008
O	-1.113674	-0.967533	-2.787583
H	-1.576359	-0.929496	-3.630854
H	0.390512	-1.950567	-2.640577
H	-1.698132	-1.474864	-2.179965
O	-0.783053	2.672243	2.712673
H	-0.834425	1.970191	3.403596
O	-2.443951	-2.395851	-0.894222
H	-1.663327	-2.923505	-0.618573
O	-0.950390	0.659554	4.505124
H	-1.759993	0.805786	5.006615
H	-0.031495	-4.430008	0.213406
O	2.721751	-0.756444	-1.364862
H	2.203006	-0.369146	-0.568629
H	2.854906	0.013071	-2.041286
O	1.700472	2.591650	1.592623
H	1.633686	3.111156	0.784245
H	0.824871	2.693177	2.025651
O	-0.071057	-3.519564	-0.096386
H	0.055200	-2.954126	0.695626
H	2.099253	-1.472544	-1.794740
O	-0.602659	1.224247	-1.189279
H	-0.815862	0.522861	-1.838286
H	0.029950	0.802640	-0.566622
O	-2.543140	-1.003256	1.615936
H	-2.678570	-1.487517	0.783260
H	-2.550765	-0.054062	1.350421
O	1.323820	2.970225	-2.002009
H	0.559827	2.397268	-1.767782
H	0.994263	3.575897	-2.673486
O	3.017464	1.161179	-2.983364
H	2.404607	1.870955	-2.656815
H	3.905018	1.516123	-2.861062
O	1.300087	0.195627	0.491363
H	1.526504	1.031609	0.973366
H	0.890059	-0.440527	1.123075
O	0.008884	-1.665334	1.916289
H	0.199575	-1.861491	2.839682
H	-1.911370	1.489858	0.035651
H	-0.948732	-1.393398	1.880513
H	-1.966148	2.034771	1.474770
H	-1.156150	-0.095625	3.942717

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	0.975742
O1	H43	0.977354
H2	O10	0.962756
H3	O12	0.962672
O4	H8	0.980777
O4	H5	0.980060
O6	H9	0.983959
O6	H7	0.962616
O10	H11	0.986352
O12	H13	0.981720
O14	H46	0.963812
O14	H15	0.963501
H16	O23	0.962520
O17	H18	1.026198
O17	H19	1.033167
O17	H25	1.041680
O20	H21	0.963235
O20	H22	0.982089
O23	H24	0.981297
O26	H27	0.979085
O26	H28	0.982674
O29	H30	0.972728
O29	H31	0.985660
O32	H33	0.983274
O32	H34	0.962459
O35	H36	0.992980
O35	H37	0.963688
O38	H40	0.985837
O38	H39	0.991190
O41	H42	0.963066
O41	H44	0.996121

Solvation input


CPCM Dielectric	-0.16742453Eh
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	-1144.79704986	Eh
Nuclear Repulsion	1472.39477440	Eh
Electronic Energy	-2617.19182426	Eh
One Electron Energy	-4495.52311373	Eh
Two Electron Energy	1878.33128947	Eh
Potential Energy	-2282.23463447	Eh
Kinetic Energy	1137.43758461	Eh
Virial Ratio	2.00647021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30736	1.07600	-1.23137
y	-0.90880	-0.67289	-1.58168
z	0.94583	-0.37102	0.57481
μ [Debye]			5.30035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79704986	Eh
Dispersion correction	-0.02078418	Eh
Final Single Point Energy	-1144.67430104	Eh
CPCM Dielectric	-0.16742453	Eh
Nuclear Repulsion	1472.3947744	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF82_orca
O	-2.515066	1.586606	0.799671
H	-1.046093	3.486426	3.147150
H	-3.094261	-3.034097	-1.199429
O	1.162727	-2.468020	-2.332334
H	0.820587	-2.946761	-1.548599
O	-1.111731	-0.964023	-2.785711
H	-1.572756	-0.926376	-3.629959
H	0.389592	-1.945832	-2.635644
H	-1.696605	-1.472724	-2.179560
O	-0.782862	2.669767	2.710378
H	-0.835730	1.968767	3.402121
O	-2.443790	-2.393258	-0.894633
H	-1.663204	-2.921253	-0.619654
O	-0.944312	0.655770	4.506590
H	-1.755937	0.796841	5.003241
H	-0.036136	-4.427439	0.220356
O	2.721310	-0.752118	-1.365658
H	2.201704	-0.365644	-0.570030
H	2.845935	0.016864	-2.045342
O	1.703014	2.590473	1.594741
H	1.632664	3.112302	0.788428
H	0.827017	2.691148	2.027596
O	-0.073052	-3.517285	-0.090630
H	0.051489	-2.950693	0.701109
H	2.101605	-1.475008	-1.789522
O	-0.601294	1.228877	-1.189713
H	-0.814151	0.525858	-1.837638
H	0.031070	0.805799	-0.567655
O	-2.546961	-1.006835	1.611547
H	-2.680515	-1.491667	0.778849
H	-2.553736	-0.056723	1.347618
O	1.323957	2.971425	-2.005423
H	0.563824	2.390983	-1.779474
H	0.993797	3.565679	-2.684935
O	3.016690	1.163782	-2.984688
H	2.410847	1.875620	-2.652124
H	3.906212	1.512342	-2.861143
O	1.298146	0.197064	0.492729
H	1.525487	1.033032	0.974242
H	0.886963	-0.439978	1.122890
O	0.004741	-1.662872	1.917353
H	0.196690	-1.859240	2.840285
H	-1.913047	1.484806	0.036457
H	-0.953177	-1.391358	1.880679
H	-1.966036	2.028608	1.474430
H	-1.139345	-0.099797	3.944548

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	0.975756
O1	H43	0.977387
H2	O10	0.962804
H3	O12	0.962646
O4	H8	0.981028
O4	H5	0.980048
O6	H9	0.984009
O6	H7	0.962661
O10	H11	0.986258
O12	H13	0.981686
O14	H46	0.961671
O14	H15	0.961924
H16	O23	0.962526
O17	H18	1.025854
O17	H19	1.033845
O17	H25	1.042240
O20	H21	0.963014
O20	H22	0.982278
O23	H24	0.981523
O26	H27	0.979464
O26	H28	0.982769
O29	H30	0.972772
O29	H31	0.986112
O32	H33	0.982735
O32	H34	0.961187
O35	H36	0.992148
O35	H37	0.963331
O38	H40	0.985899
O38	H39	0.991151
O41	H42	0.962917
O41	H44	0.996329

Solvation input


CPCM Dielectric	-0.16785556Eh
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	-1144.79716459	Eh
Nuclear Repulsion	1472.79193248	Eh
Electronic Energy	-2617.58909707	Eh
One Electron Energy	-4496.27752215	Eh
Two Electron Energy	1878.68842508	Eh
Potential Energy	-2282.24398191	Eh
Kinetic Energy	1137.44681732	Eh
Virial Ratio	2.00646215

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29904	1.07364	-1.22540
y	-0.93556	-0.66619	-1.60175
z	0.93036	-0.37631	0.55405
μ [Debye]			5.31605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79716459	Eh
Dispersion correction	-0.02079836	Eh
Final Single Point Energy	-1144.6743297	Eh
CPCM Dielectric	-0.16785556	Eh
Nuclear Repulsion	1472.79193248	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF82_orca
O	-2.515856	1.581474	0.800132
H	-1.046867	3.484718	3.144214
H	-3.092907	-3.033506	-1.201319
O	1.161661	-2.466860	-2.328948
H	0.820079	-2.944211	-1.544162
O	-1.109629	-0.961903	-2.784455
H	-1.569539	-0.923898	-3.629313
H	0.387929	-1.945356	-2.632452
H	-1.695879	-1.469716	-2.178832
O	-0.783215	2.667545	2.708658
H	-0.834539	1.967853	3.401532
O	-2.443847	-2.391557	-0.895629
H	-1.663302	-2.919160	-0.619477
O	-0.939966	0.654632	4.508761
H	-1.756608	0.788879	4.999413
H	-0.040043	-4.425542	0.225690
O	2.720595	-0.751251	-1.365123
H	2.200796	-0.364339	-0.570186
H	2.850508	0.019148	-2.042870
O	1.704564	2.589736	1.596699
H	1.633171	3.113323	0.791438
H	0.828274	2.689937	2.029270
O	-0.074852	-3.515768	-0.086597
H	0.048225	-2.948010	0.704764
H	2.097873	-1.470257	-1.791770
O	-0.600089	1.231727	-1.190625
H	-0.811773	0.527775	-1.838075
H	0.031413	0.808476	-0.567672
O	-2.549890	-1.009607	1.608891
H	-2.681656	-1.494578	0.775850
H	-2.556098	-0.059030	1.345559
O	1.325000	2.972410	-2.010468
H	0.565628	2.392743	-1.779471
H	0.992661	3.558614	-2.696437
O	3.017271	1.162504	-2.985197
H	2.410033	1.874427	-2.655036
H	3.906109	1.512740	-2.860902
O	1.296480	0.198174	0.493499
H	1.524920	1.033978	0.974846
H	0.883868	-0.438666	1.122896
O	0.001498	-1.660869	1.917918
H	0.194577	-1.857746	2.840510
H	-1.913926	1.482165	0.036531
H	-0.957208	-1.391443	1.880981
H	-1.966749	2.023920	1.474658
H	-1.122419	-0.103809	3.945824

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	0.975839
O1	H43	0.977378
H2	O10	0.962805
H3	O12	0.962717
O4	H8	0.981194
O4	H5	0.980016
O6	H9	0.984044
O6	H7	0.962677
O10	H11	0.986041
O12	H13	0.981772
O14	H46	0.961987
O14	H15	0.962115
H16	O23	0.962509
O17	H18	1.025581
O17	H19	1.034279
O17	H25	1.042487
O20	H21	0.963164
O20	H22	0.982366
O23	H24	0.981707
O26	H27	0.979566
O26	H28	0.982856
O29	H30	0.972891
O29	H31	0.986397
O32	H33	0.982863
O32	H34	0.961581
O35	H36	0.992259
O35	H37	0.963404
O38	H40	0.985877
O38	H39	0.991185
O41	H42	0.962921
O41	H44	0.996530

Solvation input


CPCM Dielectric	-0.16816015Eh
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	-1144.79726209	Eh
Nuclear Repulsion	1472.97916471	Eh
Electronic Energy	-2617.77642679	Eh
One Electron Energy	-4496.63675290	Eh
Two Electron Energy	1878.86032610	Eh
Potential Energy	-2282.24245214	Eh
Kinetic Energy	1137.44519005	Eh
Virial Ratio	2.00646367

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29449	1.07195	-1.22254
y	-0.93821	-0.66144	-1.59965
z	0.92198	-0.37824	0.54374
μ [Debye]			5.30080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79726209	Eh
Dispersion correction	-0.0208059	Eh
Final Single Point Energy	-1144.67436258	Eh
CPCM Dielectric	-0.16816015	Eh
Nuclear Repulsion	1472.97916471	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF82_orca
O	-2.516230	1.578630	0.799859
H	-1.048018	3.482610	3.143423
H	-3.092597	-3.032896	-1.203033
O	1.161036	-2.465681	-2.326437
H	0.819057	-2.943807	-1.542308
O	-1.108032	-0.960408	-2.783738
H	-1.567041	-0.922248	-3.629058
H	0.388061	-1.942878	-2.630001
H	-1.695173	-1.467633	-2.178478
O	-0.784076	2.665652	2.707732
H	-0.831704	1.966610	3.401265
O	-2.443685	-2.390882	-0.896937
H	-1.663518	-2.918115	-0.618513
O	-0.936308	0.654085	4.509972
H	-1.756353	0.784290	4.997743
H	-0.042449	-4.424098	0.228949
O	2.720768	-0.750415	-1.364196
H	2.201133	-0.363471	-0.569421
H	2.848836	0.018482	-2.044214
O	1.704885	2.589937	1.598299
H	1.635703	3.113637	0.792643
H	0.827929	2.690288	2.029412
O	-0.076327	-3.514729	-0.084552
H	0.046598	-2.945945	0.706245
H	2.099078	-1.471992	-1.788636
O	-0.599235	1.233213	-1.191405
H	-0.810429	0.529158	-1.838724
H	0.031758	0.810704	-0.567335
O	-2.551456	-1.011654	1.608167
H	-2.682794	-1.496671	0.774910
H	-2.558706	-0.061173	1.344100
O	1.325933	2.972857	-2.016488
H	0.565133	2.398097	-1.775582
H	0.991820	3.557112	-2.704309
O	3.019550	1.160668	-2.985984
H	2.407068	1.872017	-2.662105
H	3.906995	1.513871	-2.857550
O	1.295353	0.199214	0.493865
H	1.524233	1.034609	0.975851
H	0.882289	-0.437300	1.123180
O	-0.000527	-1.659659	1.918003
H	0.192951	-1.857390	2.840421
H	-1.914283	1.480957	0.036126
H	-0.960015	-1.392295	1.881201
H	-1.967820	2.020612	1.475365
H	-1.113110	-0.106167	3.945792

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	0.975915
O1	H43	0.977327
H2	O10	0.962763
H3	O12	0.962789
O4	H8	0.981308
O4	H5	0.980006
O6	H9	0.984048
O6	H7	0.962658
O10	H11	0.985858
O12	H13	0.981914
O14	H46	0.963089
O14	H15	0.962989
H16	O23	0.962488
O17	H18	1.025385
O17	H19	1.034422
O17	H25	1.042747
O20	H21	0.963395
O20	H22	0.982334
O23	H24	0.981828
O26	H27	0.979448
O26	H28	0.982919
O29	H30	0.973041
O29	H31	0.986508
O32	H33	0.983464
O32	H34	0.962332
O35	H36	0.993000
O35	H37	0.963746
O38	H40	0.985804
O38	H39	0.991252
O41	H42	0.963009
O41	H44	0.996722

Solvation input


CPCM Dielectric	-0.16820499Eh
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	-1144.79732182	Eh
Nuclear Repulsion	1473.00717113	Eh
Electronic Energy	-2617.80449296	Eh
One Electron Energy	-4496.69256956	Eh
Two Electron Energy	1878.88807660	Eh
Potential Energy	-2282.23308438	Eh
Kinetic Energy	1137.43576255	Eh
Virial Ratio	2.00647207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29937	1.07111	-1.22826
y	-0.93934	-0.65891	-1.59825
z	0.92543	-0.37796	0.54747
μ [Debye]			5.30910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79732182	Eh
Dispersion correction	-0.02080727	Eh
Final Single Point Energy	-1144.67438495	Eh
CPCM Dielectric	-0.16820499	Eh
Nuclear Repulsion	1473.00717113	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF82_orca
O	-2.516877	1.574139	0.800166
H	-1.049830	3.479402	3.141421
H	-3.092196	-3.031529	-1.206383
O	1.159768	-2.464721	-2.322487
H	0.819286	-2.942033	-1.537258
O	-1.105273	-0.957541	-2.782162
H	-1.562354	-0.919019	-3.628501
H	0.386528	-1.942567	-2.626936
H	-1.693841	-1.464657	-2.178133
O	-0.784753	2.662328	2.706702
H	-0.830336	1.964502	3.401389
O	-2.443417	-2.389997	-0.898898
H	-1.663201	-2.916803	-0.619179
O	-0.930280	0.653639	4.512552
H	-1.756198	0.776227	4.993851
H	-0.047263	-4.422006	0.233932
O	2.720368	-0.750242	-1.362534
H	2.201443	-0.363108	-0.567850
H	2.854100	0.018999	-2.041529
O	1.705677	2.590744	1.600062
H	1.638614	3.114822	0.794301
H	0.828339	2.690129	2.030498
O	-0.078802	-3.513209	-0.081445
H	0.043145	-2.943047	0.708728
H	2.095930	-1.468265	-1.789661
O	-0.598088	1.236465	-1.191397
H	-0.809475	0.532441	-1.838551
H	0.032793	0.814954	-0.566448
O	-2.554348	-1.015584	1.607978
H	-2.684783	-1.499360	0.773660
H	-2.561386	-0.065016	1.343640
O	1.324646	2.975591	-2.024522
H	0.565488	2.399162	-1.780839
H	0.990685	3.553474	-2.718689
O	3.019681	1.159126	-2.985179
H	2.407468	1.872005	-2.661841
H	3.907826	1.512147	-2.859857
O	1.293699	0.200996	0.494603
H	1.523765	1.035494	0.977710
H	0.879473	-0.434592	1.123950
O	-0.003859	-1.658210	1.917990
H	0.190132	-1.857864	2.839972
H	-1.915827	1.478611	0.035567
H	-0.964357	-1.393103	1.881806
H	-1.968927	2.015836	1.476331
H	-1.096895	-0.108983	3.946997

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	0.975984
O1	H43	0.977240
H2	O10	0.962734
H3	O12	0.962821
O4	H8	0.981445
O4	H5	0.979969
O6	H9	0.984088
O6	H7	0.962651
O10	H11	0.985712
O12	H13	0.982092
O14	H46	0.963953
O14	H15	0.963752
H16	O23	0.962481
O17	H18	1.025026
O17	H19	1.034722
O17	H25	1.043033
O20	H21	0.963538
O20	H22	0.982280
O23	H24	0.982003
O26	H27	0.979358
O26	H28	0.982977
O29	H30	0.973211
O29	H31	0.986663
O32	H33	0.983856
O32	H34	0.962988
O35	H36	0.993755
O35	H37	0.963914
O38	H40	0.985714
O38	H39	0.991317
O41	H42	0.963091
O41	H44	0.997069

Solvation input


CPCM Dielectric	-0.16838398Eh
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	-1144.79739009	Eh
Nuclear Repulsion	1473.08519581	Eh
Electronic Energy	-2617.88258590	Eh
One Electron Energy	-4496.84784003	Eh
Two Electron Energy	1878.96525413	Eh
Potential Energy	-2282.22694741	Eh
Kinetic Energy	1137.42955733	Eh
Virial Ratio	2.00647762

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29045	1.07066	-1.21979
y	-0.94622	-0.65664	-1.60286
z	0.91203	-0.37813	0.53390
μ [Debye]			5.29652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79739009	Eh
Dispersion correction	-0.02080926	Eh
Final Single Point Energy	-1144.67440167	Eh
CPCM Dielectric	-0.16838398	Eh
Nuclear Repulsion	1473.08519581	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/water CONF82_orca
O	-2.516877	1.574139	0.800166
H	-1.049830	3.479402	3.141421
H	-3.092196	-3.031529	-1.206383
O	1.159768	-2.464721	-2.322487
H	0.819286	-2.942033	-1.537258
O	-1.105273	-0.957541	-2.782162
H	-1.562354	-0.919019	-3.628501
H	0.386528	-1.942567	-2.626936
H	-1.693841	-1.464657	-2.178133
O	-0.784753	2.662328	2.706702
H	-0.830336	1.964502	3.401389
O	-2.443417	-2.389997	-0.898898
H	-1.663201	-2.916803	-0.619179
O	-0.930280	0.653639	4.512552
H	-1.756198	0.776227	4.993851
H	-0.047263	-4.422006	0.233932
O	2.720368	-0.750242	-1.362534
H	2.201443	-0.363108	-0.567850
H	2.854100	0.018999	-2.041529
O	1.705677	2.590744	1.600062
H	1.638614	3.114822	0.794301
H	0.828339	2.690129	2.030498
O	-0.078802	-3.513209	-0.081445
H	0.043145	-2.943047	0.708728
H	2.095930	-1.468265	-1.789661
O	-0.598088	1.236465	-1.191397
H	-0.809475	0.532441	-1.838551
H	0.032793	0.814954	-0.566448
O	-2.554348	-1.015584	1.607978
H	-2.684783	-1.499360	0.773660
H	-2.561386	-0.065016	1.343640
O	1.324646	2.975591	-2.024522
H	0.565488	2.399162	-1.780839
H	0.990685	3.553474	-2.718689
O	3.019681	1.159126	-2.985179
H	2.407468	1.872005	-2.661841
H	3.907826	1.512147	-2.859857
O	1.293699	0.200996	0.494603
H	1.523765	1.035494	0.977710
H	0.879473	-0.434592	1.123950
O	-0.003859	-1.658210	1.917990
H	0.190132	-1.857864	2.839972
H	-1.915827	1.478611	0.035567
H	-0.964357	-1.393103	1.881806
H	-1.968927	2.015836	1.476331
H	-1.096895	-0.108983	3.946997

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	0.975984
O1	H43	0.977240
H2	O10	0.962734
H3	O12	0.962821
O4	H8	0.981445
O4	H5	0.979969
O6	H9	0.984088
O6	H7	0.962651
O10	H11	0.985712
O12	H13	0.982092
O14	H46	0.963953
O14	H15	0.963752
H16	O23	0.962481
O17	H18	1.025026
O17	H19	1.034722
O17	H25	1.043033
O20	H21	0.963538
O20	H22	0.982280
O23	H24	0.982003
O26	H27	0.979358
O26	H28	0.982977
O29	H30	0.973211
O29	H31	0.986663
O32	H33	0.983856
O32	H34	0.962988
O35	H36	0.993755
O35	H37	0.963914
O38	H40	0.985714
O38	H39	0.991317
O41	H42	0.963091
O41	H44	0.997069

Solvation input


CPCM Dielectric	-0.16838410Eh
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	-1144.79741647	Eh
Nuclear Repulsion	1473.08519581	Eh
Electronic Energy	-2617.88261228	Eh
One Electron Energy	-4496.84924595	Eh
Two Electron Energy	1878.96663366	Eh
Potential Energy	-2282.22879668	Eh
Kinetic Energy	1137.43138021	Eh
Virial Ratio	2.00647603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29045	1.07075	-1.21970
y	-0.94622	-0.65656	-1.60278
z	0.91203	-0.37818	0.53385
μ [Debye]			5.29620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.79741647	Eh
Dispersion correction	-0.02080926	Eh
Final Single Point Energy	-1144.67442805	Eh
CPCM Dielectric	-0.1683841	Eh
Nuclear Repulsion	1473.08519581	Eh

Report data

This HTML file

Title:	/15H2O/14H2OH3O/water CONF82_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497059
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 )

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