/8H2O/8h2O-solo/water CONF5

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.873163	1.054050	-1.117457
H	1.153787	1.615810	-0.764609
H	2.377467	1.591664	-1.728614
H	-2.070788	-0.403735	0.188382
H	-1.473852	1.360674	-0.937332
O	-0.153248	2.434174	0.059358
H	-0.218940	3.343856	0.350948
O	0.105917	-0.877900	-2.171338
H	0.105404	-1.594977	-1.518682
H	-0.209948	1.870240	0.866198
H	0.827338	-0.287526	-1.905778
O	-1.835027	-0.912549	1.001005
H	-1.244986	-1.619911	0.691980
O	-1.964796	0.575640	-1.209938
H	-1.329118	0.037946	-1.728893
O	-0.266505	0.769533	2.146760
H	-0.907979	0.092925	1.744540
H	-0.588769	0.943212	3.031207
O	1.888694	-0.646303	1.116715
H	2.099027	-0.107118	0.340489
H	1.245726	-0.124731	1.626041
O	0.272278	-2.488832	0.107166
H	0.561552	-3.379464	0.303975
H	0.936455	-1.875496	0.515270

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	H2	0.978559
O1	H3	0.957530
H4	O12	0.987335
H5	O14	0.965204
O6	H7	0.957529
O6	H10	0.986016
O8	H9	0.969618
O8	H11	0.969284
O12	H13	0.971600
O14	H15	0.981079
O16	H18	0.957217
O16	H17	1.015415
O19	H20	0.968239
O19	H21	0.972038
O22	H23	0.956890
O22	H24	0.991898

Solvation input


CPCM Dielectric	-0.05561537Eh
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	-610.30619353	Eh
Nuclear Repulsion	517.92905599	Eh
Electronic Energy	-1128.23524952	Eh
One Electron Energy	-1873.46907904	Eh
Two Electron Energy	745.23382952	Eh
Potential Energy	-1216.85650010	Eh
Kinetic Energy	606.55030657	Eh
Virial Ratio	2.00619221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18314	0.21301	1.39615
y	1.37152	0.21999	1.59151
z	1.00764	0.16952	1.17716
μ [Debye]			6.15716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30619353	Eh
Dispersion correction	-0.00990133	Eh
Final Single Point Energy	-610.23777454	Eh
CPCM Dielectric	-0.05561537	Eh
Nuclear Repulsion	517.92905599	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.860295	1.046648	-1.139735
H	1.192769	1.652654	-0.746932
H	2.399424	1.585681	-1.726215
H	-2.026329	-0.391752	0.178507
H	-1.515427	1.348163	-0.904377
O	-0.170751	2.420690	0.056029
H	-0.207391	3.346306	0.317335
O	0.117072	-0.909560	-2.218903
H	0.127772	-1.584681	-1.516223
H	-0.210847	1.897703	0.892394
H	0.785950	-0.256074	-1.936074
O	-1.876636	-0.923926	1.002440
H	-1.239296	-1.612610	0.729415
O	-1.999874	0.584267	-1.263792
H	-1.294301	0.039374	-1.691572
O	-0.270373	0.747513	2.142982
H	-0.935811	0.088064	1.762896
H	-0.577492	0.955666	3.031237
O	1.915090	-0.653230	1.131102
H	2.093403	-0.105052	0.348488
H	1.248879	-0.149116	1.634997
O	0.267991	-2.491493	0.109207
H	0.561877	-3.385656	0.303473
H	0.936900	-1.878364	0.510639

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	H2	0.983427
O1	H3	0.961860
H4	O12	0.992211
H5	O14	0.973347
O6	H7	0.962491
O6	H10	0.987233
O8	H11	0.976951
O8	H9	0.974506
O12	H13	0.977257
O14	H15	0.988806
O16	H18	0.962625
O16	H17	1.011012
O19	H20	0.971998
O19	H21	0.975642
O22	H23	0.961060
O22	H24	0.992227

Solvation input


CPCM Dielectric	-0.06112765Eh
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	-610.30871660	Eh
Nuclear Repulsion	514.44873059	Eh
Electronic Energy	-1124.75744719	Eh
One Electron Energy	-1866.33095648	Eh
Two Electron Energy	741.57350929	Eh
Potential Energy	-1216.71415044	Eh
Kinetic Energy	606.40543385	Eh
Virial Ratio	2.00643675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.37710	0.22515	1.60226
y	1.58855	0.22368	1.81222
z	1.28960	0.19046	1.48006
μ [Debye]			7.20812

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.3087166	Eh
Dispersion correction	-0.0098204	Eh
Final Single Point Energy	-610.24111235	Eh
CPCM Dielectric	-0.06112765	Eh
Nuclear Repulsion	514.44873059	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.852406	1.039579	-1.146689
H	1.188297	1.652986	-0.763046
H	2.419561	1.584115	-1.706129
H	-2.037285	-0.409920	0.181648
H	-1.522830	1.338263	-0.899091
O	-0.178119	2.409093	0.050238
H	-0.191231	3.344340	0.287756
O	0.113634	-0.903446	-2.235091
H	0.152829	-1.572886	-1.526711
H	-0.227455	1.912463	0.903203
H	0.774294	-0.237010	-1.962790
O	-1.895364	-0.933816	1.007473
H	-1.244827	-1.614149	0.742568
O	-2.001804	0.575383	-1.264816
H	-1.295668	0.050935	-1.703792
O	-0.265510	0.742003	2.147458
H	-0.939111	0.088143	1.784487
H	-0.562868	0.971883	3.035386
O	1.935802	-0.657824	1.148359
H	2.095610	-0.104024	0.364011
H	1.256899	-0.163610	1.647990
O	0.264466	-2.481014	0.106788
H	0.552943	-3.380244	0.293255
H	0.938252	-1.879990	0.514904

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	H2	0.982085
O1	H3	0.964965
H4	O12	0.988228
H5	O14	0.972192
O6	H7	0.965025
O6	H10	0.988243
O8	H11	0.977116
O8	H9	0.975443
O12	H13	0.977868
O14	H15	0.983043
O16	H18	0.964201
O16	H17	1.006489
O19	H20	0.973363
O19	H21	0.977132
O22	H23	0.962602
O22	H24	0.990846

Solvation input


CPCM Dielectric	-0.06191962Eh
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	-610.30903460	Eh
Nuclear Repulsion	513.50346527	Eh
Electronic Energy	-1123.81249987	Eh
One Electron Energy	-1864.49412654	Eh
Two Electron Energy	740.68162666	Eh
Potential Energy	-1216.70407669	Eh
Kinetic Energy	606.39504209	Eh
Virial Ratio	2.00645453

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42033	0.23250	1.65283
y	1.66587	0.23047	1.89633
z	1.30365	0.20258	1.50624
μ [Debye]			7.45257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.3090346	Eh
Dispersion correction	-0.00977167	Eh
Final Single Point Energy	-610.2417504	Eh
CPCM Dielectric	-0.06191962	Eh
Nuclear Repulsion	513.50346527	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.847734	1.030199	-1.150723
H	1.179126	1.641732	-0.776511
H	2.438369	1.582561	-1.678925
H	-2.058647	-0.423533	0.196166
H	-1.530303	1.323034	-0.900221
O	-0.191029	2.395715	0.038355
H	-0.179406	3.335872	0.255650
O	0.120443	-0.886736	-2.260412
H	0.167671	-1.552986	-1.551524
H	-0.230822	1.921212	0.903599
H	0.778829	-0.222818	-1.986580
O	-1.919689	-0.948314	1.016098
H	-1.260356	-1.616762	0.748673
O	-2.012367	0.566723	-1.270169
H	-1.305563	0.040908	-1.700741
O	-0.258422	0.739192	2.157267
H	-0.939532	0.094965	1.810859
H	-0.545212	0.990667	3.042613
O	1.959467	-0.660800	1.172617
H	2.108524	-0.103182	0.389239
H	1.276237	-0.169234	1.668145
O	0.259292	-2.461851	0.096929
H	0.538816	-3.366720	0.273128
H	0.939787	-1.878528	0.514104

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	H2	0.980328
O1	H3	0.965894
H4	O12	0.983358
H5	O14	0.970182
O6	H7	0.965012
O6	H10	0.987615
O8	H11	0.974291
O8	H9	0.973982
O12	H13	0.976247
O14	H15	0.980533
O16	H18	0.964015
O16	H17	0.999469
O19	H20	0.973055
O19	H21	0.976723
O22	H23	0.963311
O22	H24	0.988622

Solvation input


CPCM Dielectric	-0.06300858Eh
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	-610.30889087	Eh
Nuclear Repulsion	512.18093276	Eh
Electronic Energy	-1122.48982363	Eh
One Electron Energy	-1861.85921842	Eh
Two Electron Energy	739.36939479	Eh
Potential Energy	-1216.73928613	Eh
Kinetic Energy	606.43039527	Eh
Virial Ratio	2.00639562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.47050	0.24585	1.71635
y	1.70545	0.24579	1.95123
z	1.33823	0.21930	1.55752
μ [Debye]			7.70087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30889087	Eh
Dispersion correction	-0.009712	Eh
Final Single Point Energy	-610.24220157	Eh
CPCM Dielectric	-0.06300858	Eh
Nuclear Repulsion	512.18093276	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.851986	1.019283	-1.148694
H	1.177592	1.625280	-0.775949
H	2.449841	1.575455	-1.658208
H	-2.080798	-0.436996	0.212150
H	-1.546460	1.313055	-0.899301
O	-0.198784	2.386424	0.024407
H	-0.176949	3.324571	0.234505
O	0.127966	-0.875318	-2.287038
H	0.176676	-1.537123	-1.575723
H	-0.238670	1.917315	0.887846
H	0.780797	-0.206304	-2.009391
O	-1.942518	-0.962251	1.028754
H	-1.275396	-1.621061	0.760636
O	-2.021118	0.555773	-1.276100
H	-1.311344	0.040826	-1.711635
O	-0.250681	0.742824	2.168894
H	-0.933466	0.103724	1.835236
H	-0.530071	1.007642	3.050931
O	1.979152	-0.661669	1.195233
H	2.128411	-0.103649	0.414105
H	1.297226	-0.168818	1.688570
O	0.254477	-2.443138	0.085242
H	0.527555	-3.351181	0.252074
H	0.937559	-1.873287	0.511336

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	H2	0.980295
O1	H3	0.962477
H4	O12	0.980743
H5	O14	0.969925
O6	H7	0.961633
O6	H10	0.983454
O8	H11	0.975118
O8	H9	0.972794
O12	H13	0.975177
O14	H15	0.979102
O16	H18	0.962381
O16	H17	0.992961
O19	H20	0.971507
O19	H21	0.975349
O22	H23	0.962781
O22	H24	0.986350

Solvation input


CPCM Dielectric	-0.06372549Eh
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	-610.30842027	Eh
Nuclear Repulsion	510.74635454	Eh
Electronic Energy	-1121.05477482	Eh
One Electron Energy	-1858.95327177	Eh
Two Electron Energy	737.89849695	Eh
Potential Energy	-1216.75684674	Eh
Kinetic Energy	606.44842646	Eh
Virial Ratio	2.00636492

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.48288	0.25743	1.74032
y	1.73596	0.26265	1.99861
z	1.36156	0.23362	1.59518
μ [Debye]			7.86224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30842027	Eh
Dispersion correction	-0.0096516	Eh
Final Single Point Energy	-610.24245952	Eh
CPCM Dielectric	-0.06372549	Eh
Nuclear Repulsion	510.74635454	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.852845	1.011145	-1.146953
H	1.176732	1.613874	-0.769637
H	2.461225	1.574217	-1.637862
H	-2.093023	-0.443311	0.221403
H	-1.557079	1.309479	-0.904508
O	-0.207924	2.377719	0.014785
H	-0.176178	3.318187	0.216754
O	0.131003	-0.868041	-2.301484
H	0.173429	-1.531106	-1.591946
H	-0.227226	1.914996	0.882307
H	0.787093	-0.202861	-2.022748
O	-1.954658	-0.970793	1.036930
H	-1.281695	-1.623348	0.768459
O	-2.030053	0.550962	-1.279708
H	-1.320553	0.035467	-1.716535
O	-0.246411	0.746024	2.179495
H	-0.932851	0.112732	1.849018
H	-0.524901	1.016533	3.059189
O	1.989144	-0.660008	1.206322
H	2.140046	-0.103585	0.424949
H	1.307806	-0.168385	1.700470
O	0.253980	-2.431779	0.076110
H	0.525753	-3.340437	0.237260
H	0.936502	-1.866261	0.505875

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	H2	0.981213
O1	H3	0.963415
H4	O12	0.981054
H5	O14	0.969447
O6	H7	0.962434
O6	H10	0.983402
O8	H11	0.974993
O8	H9	0.972059
O12	H13	0.975081
O14	H15	0.979767
O16	H18	0.961558
O16	H17	0.990694
O19	H20	0.971042
O19	H21	0.974729
O22	H23	0.962024
O22	H24	0.985061

Solvation input


CPCM Dielectric	-0.06416893Eh
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	-610.30814516	Eh
Nuclear Repulsion	509.88733836	Eh
Electronic Energy	-1120.19548352	Eh
One Electron Energy	-1857.24825612	Eh
Two Electron Energy	737.05277259	Eh
Potential Energy	-1216.75451352	Eh
Kinetic Energy	606.44636836	Eh
Virial Ratio	2.00636788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.51425	0.26380	1.77805
y	1.75273	0.27344	2.02616
z	1.37460	0.24090	1.61551
μ [Debye]			7.98814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30814516	Eh
Dispersion correction	-0.00961658	Eh
Final Single Point Energy	-610.24254254	Eh
CPCM Dielectric	-0.06416893	Eh
Nuclear Repulsion	509.88733836	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.857852	1.007403	-1.141182
H	1.174504	1.604311	-0.768082
H	2.466186	1.572178	-1.627383
H	-2.098068	-0.443415	0.225442
H	-1.560804	1.307456	-0.905604
O	-0.205808	2.374103	0.011513
H	-0.175018	3.314707	0.211506
O	0.131649	-0.866309	-2.308024
H	0.167369	-1.530347	-1.598551
H	-0.233815	1.910527	0.876860
H	0.789131	-0.202465	-2.027127
O	-1.957672	-0.972846	1.040059
H	-1.283297	-1.622719	0.769879
O	-2.035525	0.549781	-1.282228
H	-1.326271	0.032041	-1.718983
O	-0.243778	0.749819	2.185041
H	-0.929128	0.115205	1.855965
H	-0.524620	1.022503	3.063532
O	1.992876	-0.657791	1.210023
H	2.145190	-0.103142	0.427389
H	1.311814	-0.167657	1.705504
O	0.255161	-2.425842	0.071838
H	0.527660	-3.334939	0.228121
H	0.937431	-1.861125	0.502454

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	H2	0.981054
O1	H3	0.961994
H4	O12	0.981636
H5	O14	0.970194
O6	H7	0.962123
O6	H10	0.982096
O8	H11	0.975641
O8	H9	0.972406
O12	H13	0.974738
O14	H15	0.980740
O16	H18	0.961756
O16	H17	0.990318
O19	H20	0.971263
O19	H21	0.974463
O22	H23	0.961841
O22	H24	0.984798

Solvation input


CPCM Dielectric	-0.06420260Eh
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	-610.30802859	Eh
Nuclear Repulsion	509.54388110	Eh
Electronic Energy	-1119.85190970	Eh
One Electron Energy	-1856.55254599	Eh
Two Electron Energy	736.70063629	Eh
Potential Energy	-1216.75167577	Eh
Kinetic Energy	606.44364717	Eh
Virial Ratio	2.00637220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49721	0.26424	1.76145
y	1.74503	0.27846	2.02349
z	1.37076	0.24280	1.61356
μ [Debye]			7.95742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30802859	Eh
Dispersion correction	-0.00960561	Eh
Final Single Point Energy	-610.2425649	Eh
CPCM Dielectric	-0.0642026	Eh
Nuclear Repulsion	509.5438811	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.856795	1.002663	-1.139716
H	1.180498	1.605182	-0.759718
H	2.472621	1.568203	-1.617592
H	-2.098223	-0.443175	0.225599
H	-1.562930	1.307272	-0.906737
O	-0.205863	2.370425	0.010628
H	-0.177205	3.311432	0.208519
O	0.126417	-0.869450	-2.309546
H	0.163760	-1.533731	-1.599184
H	-0.228511	1.908687	0.877913
H	0.784565	-0.204454	-2.031517
O	-1.954926	-0.971653	1.040178
H	-1.280359	-1.620796	0.769367
O	-2.038142	0.548808	-1.281634
H	-1.330373	0.033140	-1.722742
O	-0.244175	0.752284	2.188071
H	-0.928149	0.116784	1.857010
H	-0.529021	1.024356	3.065892
O	1.991973	-0.654571	1.207789
H	2.143552	-0.100014	0.424313
H	1.312008	-0.165938	1.705830
O	0.257856	-2.423591	0.069956
H	0.531447	-3.332771	0.224288
H	0.939415	-1.857653	0.500917

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	H2	0.982245
O1	H3	0.963038
H4	O12	0.981510
H5	O14	0.970382
O6	H7	0.962017
O6	H10	0.982801
O8	H11	0.976053
O8	H9	0.973282
O12	H13	0.974559
O14	H15	0.980524
O16	H18	0.962149
O16	H17	0.990597
O19	H20	0.971774
O19	H21	0.974248
O22	H23	0.961914
O22	H24	0.985158

Solvation input


CPCM Dielectric	-0.06417072Eh
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	-610.30812818	Eh
Nuclear Repulsion	509.64903014	Eh
Electronic Energy	-1119.95715832	Eh
One Electron Energy	-1856.77944376	Eh
Two Electron Energy	736.82228544	Eh
Potential Energy	-1216.74163176	Eh
Kinetic Energy	606.43350358	Eh
Virial Ratio	2.00638920

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50926	0.26468	1.77394
y	1.75353	0.27937	2.03289
z	1.37398	0.24255	1.61653
μ [Debye]			7.99463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30812818	Eh
Dispersion correction	-0.00960772	Eh
Final Single Point Energy	-610.24257572	Eh
CPCM Dielectric	-0.06417072	Eh
Nuclear Repulsion	509.64903014	Eh

JOB |

Atomic coordinates [Å]

24
/8H2O/8h2O-solo/water CONF5_orca
O	1.856795	1.002663	-1.139716
H	1.180498	1.605182	-0.759718
H	2.472621	1.568203	-1.617592
H	-2.098223	-0.443175	0.225599
H	-1.562930	1.307272	-0.906737
O	-0.205863	2.370425	0.010628
H	-0.177205	3.311432	0.208519
O	0.126417	-0.869450	-2.309546
H	0.163760	-1.533731	-1.599184
H	-0.228511	1.908687	0.877913
H	0.784565	-0.204454	-2.031517
O	-1.954926	-0.971653	1.040178
H	-1.280359	-1.620796	0.769367
O	-2.038142	0.548808	-1.281634
H	-1.330373	0.033140	-1.722742
O	-0.244175	0.752284	2.188071
H	-0.928149	0.116784	1.857010
H	-0.529021	1.024356	3.065892
O	1.991973	-0.654571	1.207789
H	2.143552	-0.100014	0.424313
H	1.312008	-0.165938	1.705830
O	0.257856	-2.423591	0.069956
H	0.531447	-3.332771	0.224288
H	0.939415	-1.857653	0.500917

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	H2	0.982245
O1	H3	0.963038
H4	O12	0.981510
H5	O14	0.970382
O6	H7	0.962017
O6	H10	0.982801
O8	H11	0.976053
O8	H9	0.973282
O12	H13	0.974559
O14	H15	0.980524
O16	H18	0.962149
O16	H17	0.990597
O19	H20	0.971774
O19	H21	0.974248
O22	H23	0.961914
O22	H24	0.985158

Solvation input


CPCM Dielectric	-0.06416996Eh
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	-610.30816164	Eh
Nuclear Repulsion	509.64903014	Eh
Electronic Energy	-1119.95719178	Eh
One Electron Energy	-1856.78159970	Eh
Two Electron Energy	736.82440792	Eh
Potential Energy	-1216.74383868	Eh
Kinetic Energy	606.43567704	Eh
Virial Ratio	2.00638565

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50926	0.26448	1.77374
y	1.75353	0.27942	2.03295
z	1.37398	0.24244	1.61642
μ [Debye]			7.99429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-610.30816164	Eh
Dispersion correction	-0.00960772	Eh
Final Single Point Energy	-610.24260918	Eh
CPCM Dielectric	-0.06416996	Eh
Nuclear Repulsion	509.64903014	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-solo/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495753
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16O8
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