/9H2O/9Agua-solo/water CONF85

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.610427	-2.374282	-0.448442
H	1.498346	-2.012879	-0.240973
H	0.286218	-1.797371	-1.167359
H	-2.294584	-0.685926	1.110983
H	-0.264954	-1.807776	0.852503
H	3.676345	-1.553583	-0.465193
O	-1.835340	1.266964	-1.156953
H	-1.142647	1.744479	-0.671222
O	2.138589	0.983980	-1.411022
H	1.630684	1.531259	-0.781825
H	-2.316608	0.761162	-0.468034
H	1.444989	0.489125	-1.882673
O	-0.782639	-1.427382	1.607972
H	-0.859907	-2.124982	2.261340
O	-3.078365	-0.178247	0.812443
H	-3.657441	-0.829819	0.402005
O	3.014655	-1.119756	0.078198
H	2.755688	-0.321682	-0.438157
O	0.377392	2.338074	0.260931
H	0.473974	3.274185	0.457230
H	0.251905	1.892158	1.129920
O	-0.136473	-0.464141	-2.310413
H	-0.399235	-0.621800	-3.223170
H	-0.816984	0.146323	-1.931241
O	-0.092575	1.040582	2.586006
H	-0.982846	1.373626	2.775301
H	-0.251073	0.119075	2.275597

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	0.977128
O1	H2	0.980844
H4	O15	0.980396
H5	O13	0.991681
H6	O17	0.959851
O7	H11	0.980849
O7	H8	0.971483
O9	H12	0.973867
O9	H10	0.976407
O13	H14	0.958909
O15	H16	0.963501
O17	H18	0.985195
O19	H20	0.961335
O19	H21	0.984749
O22	H23	0.962822
O22	H24	0.989714
O25	H27	0.985216
O25	H26	0.969192

Solvation input


CPCM Dielectric	-0.06970051Eh
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	-686.59190028	Eh
Nuclear Repulsion	604.37716963	Eh
Electronic Energy	-1290.96906991	Eh
One Electron Energy	-2151.42252137	Eh
Two Electron Energy	860.45345146	Eh
Potential Energy	-1368.87688207	Eh
Kinetic Energy	682.28498179	Eh
Virial Ratio	2.00631249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16486	-0.15139	-1.31625
y	-0.46280	0.02146	-0.44134
z	-0.03530	0.25270	0.21740
μ [Debye]			3.57171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59190028	Eh
Dispersion correction	-0.0102556	Eh
Final Single Point Energy	-686.52295413	Eh
CPCM Dielectric	-0.06970051	Eh
Nuclear Repulsion	604.37716963	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.607047	-2.367307	-0.443260
H	1.496617	-2.009196	-0.236566
H	0.289212	-1.793544	-1.167796
H	-2.297821	-0.687949	1.116565
H	-0.267878	-1.806259	0.852403
H	3.674402	-1.554508	-0.470100
O	-1.828017	1.266889	-1.160568
H	-1.141200	1.748985	-0.666436
O	2.136792	0.980759	-1.409831
H	1.627483	1.531636	-0.784619
H	-2.316696	0.761477	-0.475182
H	1.442489	0.487864	-1.882355
O	-0.783872	-1.426389	1.611934
H	-0.864088	-2.129925	2.263009
O	-3.078608	-0.180276	0.810708
H	-3.648181	-0.831571	0.390260
O	3.015912	-1.119413	0.079274
H	2.755012	-0.320679	-0.434919
O	0.377512	2.338495	0.260064
H	0.466145	3.275893	0.457284
H	0.249733	1.890952	1.129512
O	-0.134736	-0.465140	-2.315308
H	-0.402208	-0.621230	-3.226008
H	-0.817267	0.138192	-1.927827
O	-0.086550	1.037228	2.580922
H	-0.964693	1.374065	2.792994
H	-0.258999	0.122313	2.269615

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	0.977331
O1	H2	0.980969
H4	O15	0.980260
H5	O13	0.993699
H6	O17	0.961628
O7	H11	0.981836
O7	H8	0.973807
O9	H12	0.973797
O9	H10	0.976602
O13	H14	0.961923
O15	H16	0.961964
O17	H18	0.985109
O19	H20	0.962012
O19	H21	0.986186
O22	H23	0.961915
O22	H24	0.989949
O25	H27	0.981692
O25	H26	0.964141

Solvation input


CPCM Dielectric	-0.06964666Eh
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	-686.59214026	Eh
Nuclear Repulsion	604.59518052	Eh
Electronic Energy	-1291.18732078	Eh
One Electron Energy	-2151.87579784	Eh
Two Electron Energy	860.68847706	Eh
Potential Energy	-1368.87850799	Eh
Kinetic Energy	682.28636773	Eh
Virial Ratio	2.00631080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18936	-0.14939	-1.33875
y	-0.46044	0.02306	-0.43738
z	-0.02334	0.25103	0.22770
μ [Debye]			3.62631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59214026	Eh
Dispersion correction	-0.01025976	Eh
Final Single Point Energy	-686.52313114	Eh
CPCM Dielectric	-0.06964666	Eh
Nuclear Repulsion	604.59518052	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.601497	-2.357835	-0.434562
H	1.492605	-2.001687	-0.230263
H	0.286474	-1.786665	-1.162671
H	-2.299399	-0.690623	1.115584
H	-0.268308	-1.803873	0.855757
H	3.670502	-1.556376	-0.475219
O	-1.821495	1.265430	-1.161982
H	-1.134144	1.748489	-0.666634
O	2.132805	0.978752	-1.409379
H	1.621962	1.529426	-0.784982
H	-2.310982	0.761176	-0.476218
H	1.438712	0.484234	-1.880809
O	-0.787207	-1.426385	1.617094
H	-0.869942	-2.134915	2.264463
O	-3.080846	-0.184706	0.808726
H	-3.638117	-0.835846	0.372595
O	3.016948	-1.118162	0.079053
H	2.754564	-0.320139	-0.435713
O	0.373473	2.338407	0.258804
H	0.453452	3.276708	0.457455
H	0.247994	1.888170	1.128621
O	-0.136238	-0.468167	-2.318460
H	-0.402899	-0.624123	-3.229010
H	-0.811674	0.145691	-1.934497
O	-0.076432	1.034648	2.575051
H	-0.943544	1.376682	2.814340
H	-0.262224	0.123039	2.266622

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	0.981149
O1	H3	0.977557
H4	O15	0.980190
H5	O13	0.995684
H6	O17	0.962487
O7	H11	0.981907
O7	H8	0.975278
O9	H12	0.973940
O9	H10	0.976767
O13	H14	0.963300
O15	H16	0.961636
O17	H18	0.985226
O19	H20	0.962428
O19	H21	0.987441
O22	H23	0.961526
O22	H24	0.990183
O25	H27	0.980142
O25	H26	0.962356

Solvation input


CPCM Dielectric	-0.06959789Eh
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	-686.59234197	Eh
Nuclear Repulsion	604.92855402	Eh
Electronic Energy	-1291.52089599	Eh
One Electron Energy	-2152.54875311	Eh
Two Electron Energy	861.02785712	Eh
Potential Energy	-1368.87876817	Eh
Kinetic Energy	682.28642619	Eh
Virial Ratio	2.00631101

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18193	-0.14451	-1.32644
y	-0.45330	0.02396	-0.42934
z	-0.02436	0.24977	0.22541
μ [Debye]			3.58978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59234197	Eh
Dispersion correction	-0.01026997	Eh
Final Single Point Energy	-686.52321585	Eh
CPCM Dielectric	-0.06959789	Eh
Nuclear Repulsion	604.92855402	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.591787	-2.339997	-0.419280
H	1.485553	-1.987943	-0.218295
H	0.281011	-1.772933	-1.152991
H	-2.303479	-0.692383	1.117420
H	-0.274234	-1.799861	0.859830
H	3.662460	-1.558616	-0.485007
O	-1.807452	1.265403	-1.165908
H	-1.119595	1.746302	-0.666526
O	2.126805	0.976297	-1.408095
H	1.612828	1.527887	-0.786765
H	-2.299902	0.761744	-0.482245
H	1.434230	0.480685	-1.881079
O	-0.795363	-1.426373	1.625121
H	-0.879694	-2.140910	2.266387
O	-3.084562	-0.192194	0.799230
H	-3.619133	-0.846148	0.337710
O	3.018293	-1.116535	0.077889
H	2.753307	-0.318285	-0.435762
O	0.365151	2.336586	0.257177
H	0.430176	3.276414	0.455869
H	0.243065	1.884226	1.128091
O	-0.134898	-0.469608	-2.324380
H	-0.405684	-0.626246	-3.233531
H	-0.810756	0.141242	-1.934387
O	-0.054427	1.029260	2.565678
H	-0.903530	1.382556	2.853948
H	-0.264422	0.120760	2.263683

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	0.981404
O1	H3	0.977995
H4	O15	0.980574
H5	O13	0.998368
H6	O17	0.962932
O7	H11	0.981618
O7	H8	0.976624
O9	H12	0.974169
O9	H10	0.976972
O13	H14	0.963793
O15	H16	0.962509
O17	H18	0.985524
O19	H20	0.962800
O19	H21	0.988952
O22	H23	0.961466
O22	H24	0.990967
O25	H27	0.980138
O25	H26	0.963791

Solvation input


CPCM Dielectric	-0.06964370Eh
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	-686.59267633	Eh
Nuclear Repulsion	605.57788494	Eh
Electronic Energy	-1292.17056127	Eh
One Electron Energy	-2153.85807966	Eh
Two Electron Energy	861.68751838	Eh
Potential Energy	-1368.86454941	Eh
Kinetic Energy	682.27187308	Eh
Virial Ratio	2.00633296

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18900	-0.13369	-1.32268
y	-0.45546	0.02507	-0.43039
z	-0.00709	0.24897	0.24188
μ [Debye]			3.58856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59267633	Eh
Dispersion correction	-0.01029066	Eh
Final Single Point Energy	-686.52330799	Eh
CPCM Dielectric	-0.0696437	Eh
Nuclear Repulsion	605.57788494	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.582016	-2.322957	-0.403990
H	1.478770	-1.975144	-0.207782
H	0.273246	-1.760995	-1.142839
H	-2.307652	-0.694357	1.116179
H	-0.280400	-1.792248	0.867279
H	3.652438	-1.560676	-0.494373
O	-1.794852	1.266061	-1.167751
H	-1.105014	1.741602	-0.664921
O	2.121104	0.976201	-1.408860
H	1.605699	1.528025	-0.788965
H	-2.289672	0.761396	-0.487585
H	1.430035	0.478848	-1.882716
O	-0.805869	-1.423407	1.633940
H	-0.889824	-2.140628	2.270993
O	-3.089276	-0.202111	0.785290
H	-3.600888	-0.859560	0.301364
O	3.017488	-1.114308	0.074972
H	2.751492	-0.315280	-0.437465
O	0.356040	2.332051	0.257236
H	0.406591	3.273120	0.454181
H	0.241443	1.878235	1.129523
O	-0.135062	-0.472088	-2.326858
H	-0.406294	-0.631975	-3.235561
H	-0.807725	0.145153	-1.939483
O	-0.030885	1.022837	2.561790
H	-0.863160	1.387116	2.885890
H	-0.262263	0.116388	2.264286

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	0.981651
O1	H3	0.978283
H4	O15	0.981188
H5	O13	0.999965
H6	O17	0.962580
O7	H11	0.980897
O7	H8	0.977166
O9	H12	0.974411
O9	H10	0.976945
O13	H14	0.962959
O15	H16	0.963416
O17	H18	0.985795
O19	H20	0.962784
O19	H21	0.989932
O22	H23	0.961703
O22	H24	0.991726
O25	H27	0.981679
O25	H26	0.964584

Solvation input


CPCM Dielectric	-0.06968934Eh
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	-686.59296099	Eh
Nuclear Repulsion	606.25517578	Eh
Electronic Energy	-1292.84813677	Eh
One Electron Energy	-2155.22557270	Eh
Two Electron Energy	862.37743593	Eh
Potential Energy	-1368.86928410	Eh
Kinetic Energy	682.27632312	Eh
Virial Ratio	2.00632682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17745	-0.12265	-1.30009
y	-0.45409	0.02372	-0.43037
z	-0.00294	0.25013	0.24719
μ [Debye]			3.53718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59296099	Eh
Dispersion correction	-0.01031211	Eh
Final Single Point Energy	-686.52335924	Eh
CPCM Dielectric	-0.06968934	Eh
Nuclear Repulsion	606.25517578	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.580594	-2.321642	-0.402475
H	1.477202	-1.973513	-0.206563
H	0.269945	-1.759872	-1.140485
H	-2.306820	-0.696427	1.109455
H	-0.282646	-1.789099	0.870341
H	3.650191	-1.560404	-0.494483
O	-1.793944	1.267399	-1.167973
H	-1.103270	1.739760	-0.664030
O	2.120895	0.978907	-1.410930
H	1.606396	1.529016	-0.789094
H	-2.289325	0.760907	-0.490048
H	1.430207	0.480807	-1.884514
O	-0.807464	-1.419384	1.636169
H	-0.891625	-2.134307	2.274346
O	-3.088626	-0.205004	0.778093
H	-3.602383	-0.862694	0.300495
O	3.015138	-1.113186	0.072747
H	2.750448	-0.314234	-0.440433
O	0.354485	2.328741	0.260000
H	0.405293	3.269605	0.455080
H	0.243937	1.875713	1.132877
O	-0.134845	-0.471943	-2.325508
H	-0.405697	-0.633873	-3.234224
H	-0.808357	0.145662	-1.939903
O	-0.027406	1.021792	2.568675
H	-0.861873	1.384186	2.877243
H	-0.252929	0.114382	2.268896

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	0.981571
O1	H3	0.978134
H4	O15	0.981080
H5	O13	0.999308
H6	O17	0.961793
O7	H11	0.980571
O7	H8	0.976788
O9	H12	0.974390
O9	H10	0.976734
O13	H14	0.962012
O15	H16	0.961562
O17	H18	0.985768
O19	H20	0.962218
O19	H21	0.989631
O22	H23	0.961950
O22	H24	0.991839
O25	H27	0.981897
O25	H26	0.960666

Solvation input


CPCM Dielectric	-0.06964645Eh
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	-686.59299155	Eh
Nuclear Repulsion	606.39036990	Eh
Electronic Energy	-1292.98336145	Eh
One Electron Energy	-2155.47663596	Eh
Two Electron Energy	862.49327451	Eh
Potential Energy	-1368.89087676	Eh
Kinetic Energy	682.29788520	Eh
Virial Ratio	2.00629506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17276	-0.12186	-1.29463
y	-0.46258	0.02322	-0.43936
z	-0.01052	0.25132	0.24079
μ [Debye]			3.52850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59299155	Eh
Dispersion correction	-0.01031641	Eh
Final Single Point Energy	-686.52338293	Eh
CPCM Dielectric	-0.06964645	Eh
Nuclear Repulsion	606.3903699	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.575551	-2.314391	-0.395049
H	1.472768	-1.967052	-0.200475
H	0.264683	-1.755112	-1.134895
H	-2.308707	-0.699402	1.101800
H	-0.287810	-1.781975	0.876869
H	3.643114	-1.560943	-0.498757
O	-1.788964	1.268246	-1.169533
H	-1.097944	1.737371	-0.662415
O	2.119548	0.981918	-1.414566
H	1.605726	1.530913	-0.791562
H	-2.287021	0.760113	-0.495085
H	1.429341	0.482653	-1.887607
O	-0.813805	-1.412888	1.642012
H	-0.898963	-2.126976	2.280478
O	-3.091145	-0.213120	0.764045
H	-3.595573	-0.872841	0.280669
O	3.012226	-1.110301	0.069945
H	2.747662	-0.311516	-0.443546
O	0.350953	2.324577	0.261560
H	0.395380	3.265797	0.455160
H	0.245600	1.871233	1.134825
O	-0.134140	-0.473263	-2.325374
H	-0.405741	-0.638345	-3.233402
H	-0.807248	0.146396	-1.941435
O	-0.011871	1.017175	2.570539
H	-0.839516	1.383087	2.894186
H	-0.246589	0.109917	2.275358

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	0.981581
O1	H3	0.978164
H4	O15	0.981202
H5	O13	0.999170
H6	O17	0.961520
O7	H11	0.980377
O7	H8	0.977116
O9	H12	0.974381
O9	H10	0.976495
O13	H14	0.961672
O15	H16	0.960902
O17	H18	0.985761
O19	H20	0.961951
O19	H21	0.989551
O22	H23	0.962047
O22	H24	0.992200
O25	H27	0.982518
O25	H26	0.961059

Solvation input


CPCM Dielectric	-0.06971738Eh
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	-686.59311515	Eh
Nuclear Repulsion	606.69982418	Eh
Electronic Energy	-1293.29293932	Eh
One Electron Energy	-2156.09652990	Eh
Two Electron Energy	862.80359058	Eh
Potential Energy	-1368.89168823	Eh
Kinetic Energy	682.29857308	Eh
Virial Ratio	2.00629423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17159	-0.11838	-1.28996
y	-0.46828	0.02065	-0.44763
z	0.00250	0.25467	0.25717
μ [Debye]			3.53165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59311515	Eh
Dispersion correction	-0.01032436	Eh
Final Single Point Energy	-686.52341342	Eh
CPCM Dielectric	-0.06971738	Eh
Nuclear Repulsion	606.69982418	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.575165	-2.316086	-0.395158
H	1.472155	-1.968044	-0.200842
H	0.264099	-1.757052	-1.135079
H	-2.309974	-0.699892	1.099606
H	-0.289264	-1.779698	0.879853
H	3.641664	-1.560195	-0.498024
O	-1.791247	1.268178	-1.169973
H	-1.100884	1.737348	-0.661733
O	2.121042	0.983947	-1.417822
H	1.607939	1.532775	-0.794198
H	-2.290196	0.758690	-0.496622
H	1.430338	0.485169	-1.890410
O	-0.814800	-1.408874	1.643491
H	-0.901363	-2.121606	2.284213
O	-3.092582	-0.215898	0.758838
H	-3.595459	-0.877136	0.274324
O	3.009957	-1.108558	0.069504
H	2.746182	-0.310116	-0.444653
O	0.353131	2.323314	0.263165
H	0.398530	3.264584	0.456532
H	0.248441	1.870435	1.136292
O	-0.134039	-0.473805	-2.324398
H	-0.405877	-0.639694	-3.232000
H	-0.806855	0.146457	-1.941227
O	-0.008023	1.015969	2.574362
H	-0.837384	1.380931	2.899466
H	-0.243184	0.110124	2.276233

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	0.981572
O1	H3	0.978143
H4	O15	0.981248
H5	O13	0.998420
H6	O17	0.961830
O7	H11	0.980780
O7	H8	0.977256
O9	H12	0.974264
O9	H10	0.976419
O13	H14	0.962291
O15	H16	0.961704
O17	H18	0.985619
O19	H20	0.961998
O19	H21	0.989146
O22	H23	0.961851
O22	H24	0.992082
O25	H27	0.982210
O25	H26	0.962668

Solvation input


CPCM Dielectric	-0.06981913Eh
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	-686.59310167	Eh
Nuclear Repulsion	606.55376515	Eh
Electronic Energy	-1293.14686681	Eh
One Electron Energy	-2155.81122594	Eh
Two Electron Energy	862.66435913	Eh
Potential Energy	-1368.88509287	Eh
Kinetic Energy	682.29199120	Eh
Virial Ratio	2.00630391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17221	-0.12029	-1.29250
y	-0.46886	0.01871	-0.45016
z	0.00642	0.25692	0.26334
μ [Debye]			3.54264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59310167	Eh
Dispersion correction	-0.01031842	Eh
Final Single Point Energy	-686.52343252	Eh
CPCM Dielectric	-0.06981913	Eh
Nuclear Repulsion	606.55376515	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF85_orca
O	0.575165	-2.316086	-0.395158
H	1.472155	-1.968044	-0.200842
H	0.264099	-1.757052	-1.135079
H	-2.309974	-0.699892	1.099606
H	-0.289264	-1.779698	0.879853
H	3.641664	-1.560195	-0.498024
O	-1.791247	1.268178	-1.169973
H	-1.100884	1.737348	-0.661733
O	2.121042	0.983947	-1.417822
H	1.607939	1.532775	-0.794198
H	-2.290196	0.758690	-0.496622
H	1.430338	0.485169	-1.890410
O	-0.814800	-1.408874	1.643491
H	-0.901363	-2.121606	2.284213
O	-3.092582	-0.215898	0.758838
H	-3.595459	-0.877136	0.274324
O	3.009957	-1.108558	0.069504
H	2.746182	-0.310116	-0.444653
O	0.353131	2.323314	0.263165
H	0.398530	3.264584	0.456532
H	0.248441	1.870435	1.136292
O	-0.134039	-0.473805	-2.324398
H	-0.405877	-0.639694	-3.232000
H	-0.806855	0.146457	-1.941227
O	-0.008023	1.015969	2.574362
H	-0.837384	1.380931	2.899466
H	-0.243184	0.110124	2.276233

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	0.981572
O1	H3	0.978143
H4	O15	0.981248
H5	O13	0.998420
H6	O17	0.961830
O7	H11	0.980780
O7	H8	0.977256
O9	H12	0.974264
O9	H10	0.976419
O13	H14	0.962291
O15	H16	0.961704
O17	H18	0.985619
O19	H20	0.961998
O19	H21	0.989146
O22	H23	0.961851
O22	H24	0.992082
O25	H27	0.982210
O25	H26	0.962668

Solvation input


CPCM Dielectric	-0.06981874Eh
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	-686.59311772	Eh
Nuclear Repulsion	606.55376515	Eh
Electronic Energy	-1293.14688287	Eh
One Electron Energy	-2155.81192629	Eh
Two Electron Energy	862.66504342	Eh
Potential Energy	-1368.88613364	Eh
Kinetic Energy	682.29301592	Eh
Virial Ratio	2.00630243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.17221	-0.12021	-1.29243
y	-0.46886	0.01863	-0.45023
z	0.00642	0.25684	0.26326
μ [Debye]			3.54249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59311772	Eh
Dispersion correction	-0.01031842	Eh
Final Single Point Energy	-686.52344857	Eh
CPCM Dielectric	-0.06981874	Eh
Nuclear Repulsion	606.55376515	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF85_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497297
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