/9H2O/9Agua-solo/water CONF60

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.878542	-0.748780	-0.969976
H	1.162240	-0.858185	-1.638515
H	2.679250	-1.078425	-1.389144
H	-0.850074	-1.822427	3.245794
H	-0.921155	-1.705448	-0.346904
H	-0.512240	0.048677	-2.596016
O	1.663947	-0.745296	1.853034
H	1.734660	-0.863818	0.888812
O	-1.055766	1.581443	-1.944666
H	-1.650005	2.157644	-2.435169
H	1.243595	0.130668	1.942707
H	-1.508175	1.377425	-1.084723
O	-1.660400	-1.753321	0.268843
H	-1.240141	-2.003229	1.125009
O	-0.375493	-2.338652	2.586674
H	0.408585	-1.782458	2.359440
O	-0.088576	-0.802744	-2.840931
H	-0.755222	-1.471096	-2.656046
O	1.455781	2.046501	-0.758103
H	0.619744	2.058159	-1.258704
H	1.755688	1.122314	-0.848689
O	-2.072307	0.958150	0.441868
H	-1.972444	-0.018882	0.417992
H	-1.316974	1.265106	0.976699
O	0.342708	1.713292	1.682938
H	0.481099	2.475444	2.253515
H	0.783919	1.932020	0.826073

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	H3	0.962030
O1	H2	0.985902
H4	O15	0.962369
H5	O13	0.963286
H6	O17	0.982035
O7	H11	0.975730
O7	H8	0.974049
O9	H12	0.992874
O9	H10	0.962144
O13	H14	0.985947
O15	H16	0.987808
O17	H18	0.961922
O19	H21	0.975844
O19	H20	0.974523
O22	H23	0.982412
O22	H24	0.975087
O25	H27	0.988295
O25	H26	0.962074

Solvation input


CPCM Dielectric	-0.07421621Eh
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	-686.59270745	Eh
Nuclear Repulsion	610.00487522	Eh
Electronic Energy	-1296.59758267	Eh
One Electron Energy	-2161.54737051	Eh
Two Electron Energy	864.94978784	Eh
Potential Energy	-1368.85645833	Eh
Kinetic Energy	682.26375088	Eh
Virial Ratio	2.00634499

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02874	0.06997	0.04123
y	0.95081	0.08561	1.03642
z	-0.71352	-0.21837	-0.93189
μ [Debye]			3.54422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59270745	Eh
Dispersion correction	-0.01074753	Eh
Final Single Point Energy	-686.52340051	Eh
CPCM Dielectric	-0.07421621	Eh
Nuclear Repulsion	610.00487522	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.880719	-0.747890	-0.970715
H	1.163636	-0.859643	-1.637667
H	2.681314	-1.076660	-1.390766
H	-0.848791	-1.823498	3.247667
H	-0.927365	-1.701113	-0.348794
H	-0.515753	0.043917	-2.593492
O	1.663468	-0.746656	1.853232
H	1.735039	-0.864165	0.889188
O	-1.055718	1.578790	-1.944049
H	-1.649406	2.154292	-2.435917
H	1.244816	0.129991	1.943491
H	-1.508127	1.378591	-1.083471
O	-1.662520	-1.749822	0.270523
H	-1.237330	-2.001513	1.122790
O	-0.376355	-2.339370	2.586876
H	0.407892	-1.784069	2.358204
O	-0.086993	-0.804295	-2.840497
H	-0.752562	-1.476454	-2.664873
O	1.455709	2.049057	-0.758310
H	0.619521	2.058382	-1.258593
H	1.757697	1.125743	-0.849161
O	-2.073706	0.960776	0.443808
H	-1.976134	-0.016524	0.418597
H	-1.317243	1.265181	0.978242
O	0.344170	1.712757	1.684101
H	0.480978	2.475517	2.254377
H	0.783831	1.932747	0.826967

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	H3	0.962021
O1	H2	0.985658
H4	O15	0.962270
H5	O13	0.962486
H6	O17	0.981993
O7	H11	0.975667
O7	H8	0.973813
O9	H12	0.992647
O9	H10	0.962082
O13	H14	0.985137
O15	H16	0.987772
O17	H18	0.962093
O19	H21	0.975684
O19	H20	0.974464
O22	H23	0.982482
O22	H24	0.974945
O25	H27	0.988117
O25	H26	0.962151

Solvation input


CPCM Dielectric	-0.07418644Eh
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	-686.59267402	Eh
Nuclear Repulsion	609.88818579	Eh
Electronic Energy	-1296.48085981	Eh
One Electron Energy	-2161.32112446	Eh
Two Electron Energy	864.84026466	Eh
Potential Energy	-1368.86074577	Eh
Kinetic Energy	682.26807175	Eh
Virial Ratio	2.00633857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02958	0.06972	0.04014
y	0.94392	0.08568	1.02960
z	-0.72678	-0.21955	-0.94632
μ [Debye]			3.55599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59267402	Eh
Dispersion correction	-0.01074043	Eh
Final Single Point Energy	-686.52342612	Eh
CPCM Dielectric	-0.07418644	Eh
Nuclear Repulsion	609.88818579	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.883604	-0.746737	-0.973199
H	1.168148	-0.859818	-1.641207
H	2.685456	-1.074197	-1.391871
H	-0.847832	-1.829247	3.248236
H	-0.930414	-1.693993	-0.348511
H	-0.512544	0.039394	-2.598704
O	1.664155	-0.748171	1.852717
H	1.734781	-0.865449	0.888861
O	-1.054817	1.573566	-1.942983
H	-1.648858	2.148531	-2.434945
H	1.244605	0.127886	1.943704
H	-1.508939	1.371769	-1.084088
O	-1.665840	-1.744997	0.268901
H	-1.241452	-1.993058	1.121588
O	-0.376056	-2.341298	2.584115
H	0.408339	-1.785298	2.358021
O	-0.086757	-0.811381	-2.842239
H	-0.753903	-1.481017	-2.663085
O	1.455689	2.053571	-0.758361
H	0.618888	2.061424	-1.257550
H	1.758523	1.130940	-0.849960
O	-2.077198	0.964405	0.446467
H	-1.978671	-0.012892	0.423521
H	-1.320898	1.270487	0.979860
O	0.344791	1.712390	1.685811
H	0.482165	2.474630	2.256781
H	0.785822	1.932609	0.829792

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	H3	0.962020
O1	H2	0.985342
H4	O15	0.962198
H5	O13	0.961587
H6	O17	0.982050
O7	H11	0.975590
O7	H8	0.973530
O9	H12	0.992295
O9	H10	0.962027
O13	H14	0.984233
O15	H16	0.987689
O17	H18	0.962077
O19	H21	0.975370
O19	H20	0.974416
O22	H23	0.982519
O22	H24	0.974774
O25	H27	0.987812
O25	H26	0.962231

Solvation input


CPCM Dielectric	-0.07419726Eh
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	-686.59258527	Eh
Nuclear Repulsion	609.64457854	Eh
Electronic Energy	-1296.23716381	Eh
One Electron Energy	-2160.82796939	Eh
Two Electron Energy	864.59080558	Eh
Potential Energy	-1368.86369406	Eh
Kinetic Energy	682.27110879	Eh
Virial Ratio	2.00633396

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02658	0.06961	0.04304
y	0.94890	0.08535	1.03425
z	-0.71751	-0.21939	-0.93690
μ [Debye]			3.54878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59258527	Eh
Dispersion correction	-0.01073052	Eh
Final Single Point Energy	-686.52344977	Eh
CPCM Dielectric	-0.07419726	Eh
Nuclear Repulsion	609.64457854	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.888567	-0.744566	-0.976270
H	1.172702	-0.858756	-1.643357
H	2.690120	-1.072229	-1.395304
H	-0.847774	-1.830465	3.245299
H	-0.936346	-1.686550	-0.350730
H	-0.512894	0.029777	-2.597697
O	1.664713	-0.750567	1.851961
H	1.737088	-0.867131	0.888252
O	-1.054768	1.565956	-1.942285
H	-1.648289	2.140570	-2.435296
H	1.245567	0.125606	1.943159
H	-1.507298	1.371742	-1.081018
O	-1.670468	-1.735825	0.268567
H	-1.245940	-1.989663	1.119183
O	-0.375789	-2.344042	2.582614
H	0.409364	-1.789398	2.356105
O	-0.085399	-0.818739	-2.845463
H	-0.748999	-1.491429	-2.664738
O	1.454949	2.058812	-0.758271
H	0.618349	2.064577	-1.257853
H	1.759249	1.136971	-0.849696
O	-2.081394	0.971057	0.451386
H	-1.984656	-0.006384	0.426859
H	-1.324397	1.274403	0.985068
O	0.346527	1.711892	1.688953
H	0.484088	2.473951	2.260106
H	0.783918	1.934446	0.831996

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	H3	0.961998
O1	H2	0.985143
H4	O15	0.962124
H5	O13	0.961713
H6	O17	0.981896
O7	H11	0.975541
O7	H8	0.973427
O9	H12	0.992111
O9	H10	0.962033
O13	H14	0.983974
O15	H16	0.987624
O17	H18	0.962049
O19	H21	0.975063
O19	H20	0.974431
O22	H23	0.982523
O22	H24	0.974618
O25	H27	0.987530
O25	H26	0.962223

Solvation input


CPCM Dielectric	-0.07423302Eh
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	-686.59239649	Eh
Nuclear Repulsion	609.28632131	Eh
Electronic Energy	-1295.87871780	Eh
One Electron Energy	-2160.10806935	Eh
Two Electron Energy	864.22935155	Eh
Potential Energy	-1368.86158378	Eh
Kinetic Energy	682.26918729	Eh
Virial Ratio	2.00633652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02499	0.06991	0.04492
y	0.94230	0.08414	1.02644
z	-0.71753	-0.21972	-0.93725
μ [Debye]			3.53488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59239649	Eh
Dispersion correction	-0.0107161	Eh
Final Single Point Energy	-686.52339944	Eh
CPCM Dielectric	-0.07423302	Eh
Nuclear Repulsion	609.28632131	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.893614	-0.742365	-0.977766
H	1.176120	-0.862025	-1.641958
H	2.694961	-1.068821	-1.398142
H	-0.845459	-1.834847	3.246389
H	-0.944583	-1.676767	-0.353574
H	-0.513034	0.022585	-2.596926
O	1.665847	-0.751942	1.850613
H	1.738414	-0.868082	0.886806
O	-1.054346	1.560969	-1.941393
H	-1.647746	2.134932	-2.435420
H	1.248193	0.124903	1.942459
H	-1.508836	1.366163	-1.081358
O	-1.676585	-1.729962	0.269376
H	-1.248211	-1.986059	1.117719
O	-0.375701	-2.345612	2.579834
H	0.408578	-1.789965	2.353206
O	-0.081894	-0.823946	-2.844181
H	-0.745925	-1.498598	-2.672239
O	1.454068	2.061908	-0.757750
H	0.616386	2.065929	-1.255490
H	1.760916	1.141218	-0.851632
O	-2.085391	0.976606	0.455019
H	-1.989535	-0.001018	0.431621
H	-1.327115	1.279750	0.986967
O	0.346726	1.711802	1.691001
H	0.484546	2.473306	2.262739
H	0.786782	1.933929	0.835490

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	H3	0.962001
O1	H2	0.985021
H4	O15	0.962210
H5	O13	0.962665
H6	O17	0.981647
O7	H11	0.975565
O7	H8	0.973488
O9	H12	0.992054
O9	H10	0.962091
O13	H14	0.984264
O15	H16	0.987521
O17	H18	0.962110
O19	H21	0.975007
O19	H20	0.974409
O22	H23	0.982591
O22	H24	0.974601
O25	H27	0.987365
O25	H26	0.962168

Solvation input


CPCM Dielectric	-0.07426479Eh
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	-686.59228815	Eh
Nuclear Repulsion	609.04913459	Eh
Electronic Energy	-1295.64142275	Eh
One Electron Energy	-2159.64312370	Eh
Two Electron Energy	864.00170095	Eh
Potential Energy	-1368.85792622	Eh
Kinetic Energy	682.26563807	Eh
Virial Ratio	2.00634159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02349	0.07042	0.04692
y	0.93359	0.08222	1.01581
z	-0.72652	-0.22118	-0.94770
μ [Debye]			3.53319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59228815	Eh
Dispersion correction	-0.01070481	Eh
Final Single Point Energy	-686.52335985	Eh
CPCM Dielectric	-0.07426479	Eh
Nuclear Repulsion	609.04913459	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.892668	-0.742927	-0.977331
H	1.177530	-0.861826	-1.644181
H	2.695591	-1.068124	-1.395738
H	-0.844430	-1.834480	3.246144
H	-0.944447	-1.677767	-0.352895
H	-0.512269	0.023830	-2.597397
O	1.666460	-0.751784	1.849598
H	1.738537	-0.867096	0.885560
O	-1.055206	1.561116	-1.941855
H	-1.647886	2.135473	-2.436303
H	1.248075	0.124603	1.942372
H	-1.508164	1.370262	-1.080033
O	-1.676787	-1.731143	0.269642
H	-1.248273	-1.984828	1.118833
O	-0.376073	-2.345103	2.578444
H	0.408687	-1.790055	2.351882
O	-0.082168	-0.823422	-2.843860
H	-0.745880	-1.497209	-2.667896
O	1.453428	2.059984	-0.757640
H	0.616296	2.062885	-1.256280
H	1.760921	1.139138	-0.849340
O	-2.084584	0.976275	0.454750
H	-1.989963	-0.001489	0.430098
H	-1.326097	1.277957	0.987384
O	0.347143	1.711359	1.690945
H	0.484569	2.472857	2.262788
H	0.783112	1.935506	0.833725

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	H3	0.962031
O1	H2	0.985012
H4	O15	0.962246
H5	O13	0.962665
H6	O17	0.981614
O7	H11	0.975555
O7	H8	0.973582
O9	H12	0.992136
O9	H10	0.962099
O13	H14	0.984432
O15	H16	0.987551
O17	H18	0.962011
O19	H21	0.975150
O19	H20	0.974392
O22	H23	0.982641
O22	H24	0.974686
O25	H27	0.987490
O25	H26	0.962169

Solvation input


CPCM Dielectric	-0.07426336Eh
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	-686.59240616	Eh
Nuclear Repulsion	609.14539434	Eh
Electronic Energy	-1295.73780049	Eh
One Electron Energy	-2159.83459658	Eh
Two Electron Energy	864.09679609	Eh
Potential Energy	-1368.85961550	Eh
Kinetic Energy	682.26720934	Eh
Virial Ratio	2.00633945

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01985	0.07056	0.05071
y	0.94134	0.08230	1.02363
z	-0.72138	-0.22070	-0.94207
μ [Debye]			3.53840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59240616	Eh
Dispersion correction	-0.0107085	Eh
Final Single Point Energy	-686.52343286	Eh
CPCM Dielectric	-0.07426336	Eh
Nuclear Repulsion	609.14539434	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.895453	-0.741642	-0.977832
H	1.179580	-0.861522	-1.643700
H	2.698025	-1.066870	-1.396823
H	-0.844113	-1.835687	3.243743
H	-0.949514	-1.674021	-0.353715
H	-0.511832	0.020162	-2.595475
O	1.666968	-0.752305	1.848182
H	1.741047	-0.866544	0.884148
O	-1.055737	1.558454	-1.941308
H	-1.647907	2.131827	-2.437490
H	1.247909	0.123663	1.941175
H	-1.509087	1.370293	-1.079267
O	-1.679857	-1.726796	0.270583
H	-1.249598	-1.984747	1.117520
O	-0.376132	-2.345677	2.575358
H	0.409338	-1.791128	2.350165
O	-0.080359	-0.825744	-2.844149
H	-0.741809	-1.501419	-2.666891
O	1.452215	2.060403	-0.757372
H	0.614497	2.061792	-1.255008
H	1.761532	1.140277	-0.849938
O	-2.086356	0.979739	0.456557
H	-1.992586	0.001859	0.433723
H	-1.327350	1.281581	0.988297
O	0.346723	1.711248	1.691537
H	0.485481	2.471886	2.264258
H	0.784262	1.934890	0.835067

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	H3	0.962002
O1	H2	0.985000
H4	O15	0.962203
H5	O13	0.962255
H6	O17	0.981613
O7	H11	0.975489
O7	H8	0.973601
O9	H12	0.991991
O9	H10	0.962091
O13	H14	0.984360
O15	H16	0.987522
O17	H18	0.962015
O19	H21	0.975129
O19	H20	0.974379
O22	H23	0.982631
O22	H24	0.974652
O25	H27	0.987419
O25	H26	0.962202

Solvation input


CPCM Dielectric	-0.07425204Eh
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	-686.59239381	Eh
Nuclear Repulsion	609.11797186	Eh
Electronic Energy	-1295.71036567	Eh
One Electron Energy	-2159.78107608	Eh
Two Electron Energy	864.07071040	Eh
Potential Energy	-1368.86112945	Eh
Kinetic Energy	682.26873564	Eh
Virial Ratio	2.00633718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01495	0.07127	0.05632
y	0.93302	0.08046	1.01347
z	-0.71860	-0.22068	-0.93927
μ [Debye]			3.51516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59239381	Eh
Dispersion correction	-0.01070567	Eh
Final Single Point Energy	-686.5234237	Eh
CPCM Dielectric	-0.07425204	Eh
Nuclear Repulsion	609.11797186	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.903912	-0.738500	-0.979113
H	1.186925	-0.863287	-1.642726
H	2.706934	-1.061120	-1.399199
H	-0.840760	-1.840358	3.239967
H	-0.961605	-1.660124	-0.354291
H	-0.510216	0.009421	-2.592353
O	1.669255	-0.754936	1.844345
H	1.743766	-0.866993	0.880089
O	-1.056989	1.549675	-1.939629
H	-1.647643	2.122085	-2.438702
H	1.252367	0.121745	1.939406
H	-1.510989	1.367586	-1.076924
O	-1.689629	-1.716345	0.271873
H	-1.256508	-1.976613	1.116518
O	-0.376144	-2.347955	2.567429
H	0.409959	-1.794236	2.342773
O	-0.074545	-0.833760	-2.842746
H	-0.733682	-1.513116	-2.670505
O	1.448993	2.062691	-0.756816
H	0.611330	2.060259	-1.254557
H	1.762051	1.143978	-0.849316
O	-2.091186	0.990078	0.463244
H	-2.002539	0.011654	0.438425
H	-1.329528	1.286549	0.994121
O	0.348705	1.709563	1.694904
H	0.487132	2.469970	2.268041
H	0.781429	1.936015	0.836882

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	H3	0.961977
O1	H2	0.984898
H4	O15	0.962201
H5	O13	0.961905
H6	O17	0.981560
O7	H11	0.975398
O7	H8	0.973601
O9	H12	0.991732
O9	H10	0.962081
O13	H14	0.984255
O15	H16	0.987438
O17	H18	0.962109
O19	H21	0.974985
O19	H20	0.974388
O22	H23	0.982745
O22	H24	0.974602
O25	H27	0.987285
O25	H26	0.962220

Solvation input


CPCM Dielectric	-0.07430447Eh
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	-686.59236374	Eh
Nuclear Repulsion	608.94196861	Eh
Electronic Energy	-1295.53433234	Eh
One Electron Energy	-2159.43070363	Eh
Two Electron Energy	863.89637128	Eh
Potential Energy	-1368.86183416	Eh
Kinetic Energy	682.26947042	Eh
Virial Ratio	2.00633605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01359	0.07291	0.05933
y	0.92591	0.07782	1.00373
z	-0.72360	-0.22330	-0.94690
μ [Debye]			3.51064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59236374	Eh
Dispersion correction	-0.01069586	Eh
Final Single Point Energy	-686.52343626	Eh
CPCM Dielectric	-0.07430447	Eh
Nuclear Repulsion	608.94196861	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF60_orca
O	1.903912	-0.738500	-0.979113
H	1.186925	-0.863287	-1.642726
H	2.706934	-1.061120	-1.399199
H	-0.840760	-1.840358	3.239967
H	-0.961605	-1.660124	-0.354291
H	-0.510216	0.009421	-2.592353
O	1.669255	-0.754936	1.844345
H	1.743766	-0.866993	0.880089
O	-1.056989	1.549675	-1.939629
H	-1.647643	2.122085	-2.438702
H	1.252367	0.121745	1.939406
H	-1.510989	1.367586	-1.076924
O	-1.689629	-1.716345	0.271873
H	-1.256508	-1.976613	1.116518
O	-0.376144	-2.347955	2.567429
H	0.409959	-1.794236	2.342773
O	-0.074545	-0.833760	-2.842746
H	-0.733682	-1.513116	-2.670505
O	1.448993	2.062691	-0.756816
H	0.611330	2.060259	-1.254557
H	1.762051	1.143978	-0.849316
O	-2.091186	0.990078	0.463244
H	-2.002539	0.011654	0.438425
H	-1.329528	1.286549	0.994121
O	0.348705	1.709563	1.694904
H	0.487132	2.469970	2.268041
H	0.781429	1.936015	0.836882

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	H3	0.961977
O1	H2	0.984898
H4	O15	0.962201
H5	O13	0.961905
H6	O17	0.981560
O7	H11	0.975398
O7	H8	0.973601
O9	H12	0.991732
O9	H10	0.962081
O13	H14	0.984255
O15	H16	0.987438
O17	H18	0.962109
O19	H21	0.974985
O19	H20	0.974388
O22	H23	0.982745
O22	H24	0.974602
O25	H27	0.987285
O25	H26	0.962220

Solvation input


CPCM Dielectric	-0.07430540Eh
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	-686.59236400	Eh
Nuclear Repulsion	608.94196861	Eh
Electronic Energy	-1295.53433260	Eh
One Electron Energy	-2159.43070245	Eh
Two Electron Energy	863.89636985	Eh
Potential Energy	-1368.86182357	Eh
Kinetic Energy	682.26945957	Eh
Virial Ratio	2.00633607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01359	0.07293	0.05934
y	0.92591	0.07770	1.00361
z	-0.72360	-0.22350	-0.94709
μ [Debye]			3.51076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.592364	Eh
Dispersion correction	-0.01069586	Eh
Final Single Point Energy	-686.52343652	Eh
CPCM Dielectric	-0.0743054	Eh
Nuclear Repulsion	608.94196861	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF60_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497254
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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