/9H2O/9Agua-solo/water CONF31

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.203351	-0.529578	1.658811
H	1.763000	-1.243498	1.160616
H	2.274711	0.189785	1.010386
H	-1.978834	0.475624	-1.511801
H	-2.024291	-0.674502	0.332608
H	1.542033	0.138059	-1.573286
O	1.901297	1.465207	-0.407213
H	2.422858	2.228854	-0.677739
O	-0.473449	2.196954	0.700686
H	-0.577212	3.090951	1.041567
H	1.057048	1.825466	-0.057445
H	-0.416707	1.608189	1.492499
O	-1.696198	-1.363850	0.966730
H	-2.442064	-1.944997	1.146076
O	-2.416756	0.635193	-0.645360
H	-1.850854	1.298838	-0.212245
O	1.254419	-0.640225	-2.090120
H	1.041565	-1.305300	-1.409005
O	-1.115025	0.238247	-3.005403
H	-1.522068	-0.503051	-3.463786
H	-0.242956	-0.105905	-2.694215
O	0.679294	-2.288996	0.089521
H	0.718342	-3.250230	0.109972
H	-0.225742	-2.043667	0.390416
O	-0.248698	0.370235	2.680969
H	0.648290	0.061256	2.437292
H	-0.837060	-0.275376	2.250730

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	0.971098
O1	H2	0.975597
H4	O15	0.983849
H5	O13	0.992450
H6	O17	0.977530
O7	H11	0.982283
O7	H8	0.963518
O9	H12	0.988348
O9	H10	0.962391
O13	H14	0.962400
O15	H16	0.973786
O17	H18	0.975474
O19	H21	0.987817
O19	H20	0.961936
O22	H23	0.962244
O22	H24	0.984791
O25	H27	0.973699
O25	H26	0.979507

Solvation input


CPCM Dielectric	-0.06943540Eh
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	-686.59732125	Eh
Nuclear Repulsion	615.42988300	Eh
Electronic Energy	-1302.02720424	Eh
One Electron Energy	-2173.22277367	Eh
Two Electron Energy	871.19556943	Eh
Potential Energy	-1368.85809715	Eh
Kinetic Energy	682.26077591	Eh
Virial Ratio	2.00635614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.68787	-0.03286	-0.72073
y	-0.49599	0.00610	-0.48988
z	-0.10371	0.05274	-0.05097
μ [Debye]			2.21885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59732125	Eh
Dispersion correction	-0.01072827	Eh
Final Single Point Energy	-686.52469156	Eh
CPCM Dielectric	-0.0694354	Eh
Nuclear Repulsion	615.429883	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.199567	-0.526383	1.660607
H	1.764294	-1.242186	1.160906
H	2.273756	0.190804	1.010188
H	-1.977706	0.473612	-1.511696
H	-2.022325	-0.672685	0.332410
H	1.539069	0.140028	-1.573783
O	1.901899	1.464707	-0.405213
H	2.426753	2.226551	-0.669730
O	-0.472939	2.196958	0.700845
H	-0.575747	3.090849	1.042485
H	1.058098	1.826185	-0.055525
H	-0.408866	1.608465	1.492880
O	-1.695839	-1.364363	0.965078
H	-2.441937	-1.945783	1.141420
O	-2.413802	0.634823	-0.644364
H	-1.847289	1.299217	-0.213479
O	1.252264	-0.638029	-2.091080
H	1.040279	-1.303377	-1.409911
O	-1.117961	0.234732	-3.009159
H	-1.526894	-0.511982	-3.456544
H	-0.244914	-0.106177	-2.696713
O	0.678831	-2.287031	0.088585
H	0.718631	-3.248120	0.107083
H	-0.226261	-2.043809	0.389744
O	-0.251081	0.371297	2.678799
H	0.646303	0.062989	2.436023
H	-0.837908	-0.277590	2.251246

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	0.971034
O1	H2	0.975468
H4	O15	0.984090
H5	O13	0.992613
H6	O17	0.977357
O7	H11	0.982318
O7	H8	0.962210
O9	H12	0.988812
O9	H10	0.962460
O13	H14	0.962189
O15	H16	0.973662
O17	H18	0.975508
O19	H21	0.987954
O19	H20	0.961749
O22	H23	0.962091
O22	H24	0.984401
O25	H27	0.973767
O25	H26	0.979435

Solvation input


CPCM Dielectric	-0.06935638Eh
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	-686.59743891	Eh
Nuclear Repulsion	615.61224279	Eh
Electronic Energy	-1302.20968170	Eh
One Electron Energy	-2173.58470025	Eh
Two Electron Energy	871.37501855	Eh
Potential Energy	-1368.86540817	Eh
Kinetic Energy	682.26796925	Eh
Virial Ratio	2.00634570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66967	-0.03145	-0.70112
y	-0.50477	0.00709	-0.49768
z	-0.09255	0.05363	-0.03893
μ [Debye]			2.18767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59743891	Eh
Dispersion correction	-0.01073476	Eh
Final Single Point Energy	-686.5247451	Eh
CPCM Dielectric	-0.06935638	Eh
Nuclear Repulsion	615.61224279	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.196338	-0.520125	1.664233
H	1.761581	-1.236200	1.165068
H	2.267253	0.196151	1.012295
H	-1.975266	0.471195	-1.511172
H	-2.017056	-0.670040	0.329453
H	1.533544	0.145169	-1.575964
O	1.906150	1.462828	-0.398680
H	2.438401	2.221572	-0.650539
O	-0.465696	2.197509	0.702124
H	-0.568436	3.090313	1.046946
H	1.062968	1.826516	-0.049703
H	-0.413857	1.604450	1.493148
O	-1.694207	-1.365102	0.961273
H	-2.440346	-1.947995	1.130890
O	-2.405204	0.634451	-0.640855
H	-1.835971	1.299355	-0.214298
O	1.246366	-0.631876	-2.093961
H	1.036588	-1.297685	-1.412409
O	-1.127174	0.222772	-3.016037
H	-1.539721	-0.533752	-3.443337
H	-0.252286	-0.112309	-2.701739
O	0.678899	-2.282310	0.084831
H	0.718505	-3.243244	0.099122
H	-0.226488	-2.041670	0.385769
O	-0.251458	0.374876	2.674259
H	0.644785	0.063438	2.430527
H	-0.839994	-0.274539	2.249376

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	0.971135
O1	H2	0.975163
H4	O15	0.984353
H5	O13	0.993247
H6	O17	0.977032
O7	H11	0.982349
O7	H8	0.960425
O9	H12	0.990013
O9	H10	0.962578
O13	H14	0.961903
O15	H16	0.973691
O17	H18	0.975613
O19	H20	0.961826
O19	H21	0.988176
O22	H23	0.961856
O22	H24	0.983970
O25	H26	0.979617
O25	H27	0.973982

Solvation input


CPCM Dielectric	-0.06935443Eh
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	-686.59765577	Eh
Nuclear Repulsion	616.02686421	Eh
Electronic Energy	-1302.62451997	Eh
One Electron Energy	-2174.39015956	Eh
Two Electron Energy	871.76563959	Eh
Potential Energy	-1368.87169707	Eh
Kinetic Energy	682.27404131	Eh
Virial Ratio	2.00633706

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67739	-0.02864	-0.70603
y	-0.52050	0.01135	-0.50915
z	-0.07570	0.05406	-0.02164
μ [Debye]			2.21323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59765577	Eh
Dispersion correction	-0.01075279	Eh
Final Single Point Energy	-686.52479276	Eh
CPCM Dielectric	-0.06935443	Eh
Nuclear Repulsion	616.02686421	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.187462	-0.509296	1.670727
H	1.759364	-1.228641	1.170951
H	2.257499	0.204764	1.015018
H	-1.970726	0.469090	-1.510638
H	-2.010295	-0.665884	0.324517
H	1.525979	0.153996	-1.581443
O	1.911053	1.459212	-0.387491
H	2.462086	2.213673	-0.612593
O	-0.456141	2.198941	0.704650
H	-0.557260	3.090581	1.053135
H	1.069900	1.829012	-0.039034
H	-0.409319	1.601425	1.494846
O	-1.692346	-1.366924	0.954219
H	-2.438443	-1.953199	1.111978
O	-2.390934	0.634691	-0.636037
H	-1.817553	1.300117	-0.215194
O	1.235403	-0.621323	-2.099574
H	1.029651	-1.287823	-1.417119
O	-1.146002	0.198674	-3.026797
H	-1.561958	-0.577048	-3.418206
H	-0.264595	-0.120680	-2.712628
O	0.680552	-2.274727	0.077204
H	0.718382	-3.235818	0.083278
H	-0.225667	-2.036027	0.378046
O	-0.255969	0.380663	2.667308
H	0.641378	0.067825	2.425752
H	-0.843385	-0.271448	2.244864

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	0.971978
O1	H2	0.974936
H4	O15	0.984340
H5	O13	0.994522
H6	O17	0.976736
O7	H11	0.982707
O7	H8	0.960999
O9	H12	0.991780
O9	H10	0.962647
O13	H14	0.961908
O15	H16	0.973995
O17	H18	0.975859
O19	H20	0.963309
O19	H21	0.988720
O22	H23	0.961854
O22	H24	0.984234
O25	H26	0.980535
O25	H27	0.974046

Solvation input


CPCM Dielectric	-0.06928692Eh
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	-686.59801593	Eh
Nuclear Repulsion	616.64552227	Eh
Electronic Energy	-1303.24353821	Eh
One Electron Energy	-2175.61895714	Eh
Two Electron Energy	872.37541894	Eh
Potential Energy	-1368.87008289	Eh
Kinetic Energy	682.27206696	Eh
Virial Ratio	2.00634050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65017	-0.02358	-0.67376
y	-0.53763	0.01713	-0.52050
z	-0.04402	0.05508	0.01106
μ [Debye]			2.16425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59801593	Eh
Dispersion correction	-0.01077885	Eh
Final Single Point Energy	-686.52485042	Eh
CPCM Dielectric	-0.06928692	Eh
Nuclear Repulsion	616.64552227	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.187030	-0.510180	1.670235
H	1.759438	-1.229982	1.170511
H	2.257758	0.204483	1.014816
H	-1.971260	0.468790	-1.510129
H	-2.011948	-0.666143	0.324106
H	1.526053	0.155101	-1.582494
O	1.911582	1.459661	-0.386342
H	2.462752	2.214580	-0.611603
O	-0.456427	2.199691	0.704867
H	-0.557802	3.091720	1.052033
H	1.070148	1.829654	-0.038225
H	-0.406358	1.603576	1.495505
O	-1.692378	-1.366630	0.953546
H	-2.438197	-1.953043	1.112609
O	-2.392297	0.636459	-0.636646
H	-1.817848	1.300713	-0.215206
O	1.236287	-0.621004	-2.100074
H	1.031198	-1.287829	-1.417666
O	-1.147566	0.195190	-3.023689
H	-1.560600	-0.576351	-3.422193
H	-0.266861	-0.125446	-2.709753
O	0.681121	-2.274843	0.075562
H	0.718604	-3.236061	0.081895
H	-0.225020	-2.034905	0.377133
O	-0.256890	0.380125	2.668270
H	0.641293	0.067978	2.428061
H	-0.843704	-0.271485	2.244580

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	0.972276
O1	H2	0.975025
H4	O15	0.984052
H5	O13	0.994486
H6	O17	0.976828
O7	H11	0.982900
O7	H8	0.961475
O9	H12	0.991448
O9	H10	0.962557
O13	H14	0.961991
O15	H16	0.974082
O17	H18	0.975909
O19	H20	0.961602
O19	H21	0.988435
O22	H23	0.961969
O22	H24	0.984686
O25	H26	0.980749
O25	H27	0.973889

Solvation input


CPCM Dielectric	-0.06925314Eh
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	-686.59799661	Eh
Nuclear Repulsion	616.59126595	Eh
Electronic Energy	-1303.18926257	Eh
One Electron Energy	-2175.51459377	Eh
Two Electron Energy	872.32533120	Eh
Potential Energy	-1368.86872280	Eh
Kinetic Energy	682.27072619	Eh
Virial Ratio	2.00634245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64365	-0.02327	-0.66692
y	-0.53403	0.01735	-0.51669
z	-0.04784	0.05379	0.00595
μ [Debye]			2.14444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59799661	Eh
Dispersion correction	-0.01077566	Eh
Final Single Point Energy	-686.52484972	Eh
CPCM Dielectric	-0.06925314	Eh
Nuclear Repulsion	616.59126595	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.178217	-0.504937	1.672880
H	1.758227	-1.229755	1.173590
H	2.250036	0.209989	1.015301
H	-1.969686	0.468600	-1.509961
H	-2.009940	-0.662954	0.318452
H	1.521275	0.166724	-1.590989
O	1.918400	1.458950	-0.372468
H	2.486902	2.211525	-0.572419
O	-0.448188	2.205603	0.707807
H	-0.549460	3.097376	1.054946
H	1.078221	1.835323	-0.025199
H	-0.398114	1.608381	1.497805
O	-1.690554	-1.366780	0.945518
H	-2.436023	-1.956605	1.095989
O	-2.383924	0.644698	-0.635675
H	-1.803014	1.306452	-0.217976
O	1.230060	-0.610091	-2.106706
H	1.029662	-1.278765	-1.424108
O	-1.170390	0.159518	-3.025238
H	-1.577624	-0.623350	-3.400958
H	-0.283236	-0.143992	-2.712502
O	0.684354	-2.268271	0.062354
H	0.720123	-3.230044	0.060657
H	-0.222439	-2.026843	0.366523
O	-0.263600	0.382548	2.666366
H	0.637593	0.070713	2.431613
H	-0.848874	-0.270134	2.243234

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	0.974006
O1	H2	0.975214
H4	O15	0.983351
H5	O13	0.995284
H6	O17	0.976838
O7	H11	0.983948
O7	H8	0.964129
O9	H12	0.991604
O9	H10	0.962300
O13	H14	0.962424
O15	H16	0.974601
O17	H18	0.976332
O19	H20	0.959108
O19	H21	0.988415
O22	H24	0.986448
O22	H23	0.962439
O25	H26	0.982089
O25	H27	0.973437

Solvation input


CPCM Dielectric	-0.06928027Eh
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	-686.59818937	Eh
Nuclear Repulsion	616.78830397	Eh
Electronic Energy	-1303.38649334	Eh
One Electron Energy	-2175.92468532	Eh
Two Electron Energy	872.53819198	Eh
Potential Energy	-1368.86015096	Eh
Kinetic Energy	682.26196159	Eh
Virial Ratio	2.00635566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60356	-0.02274	-0.62630
y	-0.54090	0.01939	-0.52151
z	-0.02137	0.04901	0.02763
μ [Debye]			2.07275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59818937	Eh
Dispersion correction	-0.01078313	Eh
Final Single Point Energy	-686.52489018	Eh
CPCM Dielectric	-0.06928027	Eh
Nuclear Repulsion	616.78830397	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.179493	-0.507223	1.671905
H	1.758474	-1.230813	1.171985
H	2.251340	0.208249	1.015536
H	-1.971372	0.468516	-1.510645
H	-2.010620	-0.661845	0.320208
H	1.522907	0.165621	-1.589524
O	1.918974	1.460241	-0.372538
H	2.483228	2.213029	-0.577417
O	-0.448914	2.205632	0.707877
H	-0.550829	3.097658	1.054400
H	1.077999	1.835267	-0.026436
H	-0.400338	1.608893	1.497921
O	-1.690351	-1.366165	0.945639
H	-2.435806	-1.955579	1.097170
O	-2.386300	0.646039	-0.636573
H	-1.804913	1.307260	-0.219186
O	1.231513	-0.610760	-2.105486
H	1.031343	-1.279703	-1.423185
O	-1.168864	0.161157	-3.025044
H	-1.575760	-0.625930	-3.396953
H	-0.279481	-0.137957	-2.713821
O	0.683593	-2.269246	0.062809
H	0.719196	-3.230874	0.060909
H	-0.223181	-2.028000	0.365641
O	-0.262388	0.381070	2.668378
H	0.637691	0.069220	2.431567
H	-0.848611	-0.269885	2.243841

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	0.973593
O1	H2	0.975069
H4	O15	0.983708
H5	O13	0.994888
H6	O17	0.976675
O7	H11	0.983702
O7	H8	0.962833
O9	H12	0.991275
O9	H10	0.962380
O13	H14	0.962327
O15	H16	0.974390
O17	H18	0.976262
O19	H20	0.960930
O19	H21	0.988601
O22	H24	0.985975
O22	H23	0.962289
O25	H26	0.981566
O25	H27	0.973464

Solvation input


CPCM Dielectric	-0.06933175Eh
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	-686.59816058	Eh
Nuclear Repulsion	616.65548651	Eh
Electronic Energy	-1303.25364708	Eh
One Electron Energy	-2175.65081841	Eh
Two Electron Energy	872.39717133	Eh
Potential Energy	-1368.85927132	Eh
Kinetic Energy	682.26111075	Eh
Virial Ratio	2.00635688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60949	-0.02377	-0.63326
y	-0.53967	0.01857	-0.52110
z	-0.02657	0.04793	0.02136
μ [Debye]			2.08524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59816058	Eh
Dispersion correction	-0.01077874	Eh
Final Single Point Energy	-686.52492308	Eh
CPCM Dielectric	-0.06933175	Eh
Nuclear Repulsion	616.65548651	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.179571	-0.507681	1.670668
H	1.759035	-1.231404	1.171022
H	2.249809	0.206856	1.014060
H	-1.975603	0.469368	-1.512242
H	-2.008017	-0.659890	0.320145
H	1.523206	0.166612	-1.591400
O	1.918234	1.462022	-0.374570
H	2.488467	2.213240	-0.567430
O	-0.448993	2.207067	0.707739
H	-0.551239	3.099004	1.054887
H	1.079402	1.839060	-0.026635
H	-0.402627	1.609748	1.497130
O	-1.689447	-1.364615	0.945080
H	-2.434850	-1.954785	1.093301
O	-2.388630	0.648331	-0.636767
H	-1.805817	1.308996	-0.221321
O	1.233377	-0.610702	-2.105922
H	1.035791	-1.278945	-1.422208
O	-1.168964	0.157159	-3.024564
H	-1.578556	-0.633815	-3.390360
H	-0.281178	-0.141982	-2.710238
O	0.682648	-2.269106	0.061320
H	0.717099	-3.230497	0.056052
H	-0.223317	-2.028704	0.364326
O	-0.261164	0.380754	2.669633
H	0.637523	0.067856	2.432047
H	-0.847740	-0.270075	2.245158

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	0.972949
O1	H2	0.974819
H4	O15	0.984416
H5	O13	0.994318
H6	O17	0.976192
O7	H11	0.983288
O7	H8	0.962647
O9	H12	0.990998
O9	H10	0.962558
O13	H14	0.962235
O15	H16	0.974035
O17	H18	0.976245
O19	H20	0.962919
O19	H21	0.988155
O22	H24	0.985078
O22	H23	0.962022
O25	H26	0.980811
O25	H27	0.973565

Solvation input


CPCM Dielectric	-0.06946201Eh
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	-686.59811012	Eh
Nuclear Repulsion	616.56942032	Eh
Electronic Energy	-1303.16753045	Eh
One Electron Energy	-2175.47493515	Eh
Two Electron Energy	872.30740470	Eh
Potential Energy	-1368.86307513	Eh
Kinetic Energy	682.26496501	Eh
Virial Ratio	2.00635112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60919	-0.02347	-0.63266
y	-0.54588	0.01845	-0.52742
z	-0.01577	0.04779	0.03202
μ [Debye]			2.09519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59811012	Eh
Dispersion correction	-0.01077568	Eh
Final Single Point Energy	-686.52492795	Eh
CPCM Dielectric	-0.06946201	Eh
Nuclear Repulsion	616.56942032	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF31_orca
O	2.179571	-0.507681	1.670668
H	1.759035	-1.231404	1.171022
H	2.249809	0.206856	1.014060
H	-1.975603	0.469368	-1.512242
H	-2.008017	-0.659890	0.320145
H	1.523206	0.166612	-1.591400
O	1.918234	1.462022	-0.374570
H	2.488467	2.213240	-0.567430
O	-0.448993	2.207067	0.707739
H	-0.551239	3.099004	1.054887
H	1.079402	1.839060	-0.026635
H	-0.402627	1.609748	1.497130
O	-1.689447	-1.364615	0.945080
H	-2.434850	-1.954785	1.093301
O	-2.388630	0.648331	-0.636767
H	-1.805817	1.308996	-0.221321
O	1.233377	-0.610702	-2.105922
H	1.035791	-1.278945	-1.422208
O	-1.168964	0.157159	-3.024564
H	-1.578556	-0.633815	-3.390360
H	-0.281178	-0.141982	-2.710238
O	0.682648	-2.269106	0.061320
H	0.717099	-3.230497	0.056052
H	-0.223317	-2.028704	0.364326
O	-0.261164	0.380754	2.669633
H	0.637523	0.067856	2.432047
H	-0.847740	-0.270075	2.245158

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	0.972949
O1	H2	0.974819
H4	O15	0.984416
H5	O13	0.994318
H6	O17	0.976192
O7	H11	0.983288
O7	H8	0.962647
O9	H12	0.990998
O9	H10	0.962558
O13	H14	0.962235
O15	H16	0.974035
O17	H18	0.976245
O19	H20	0.962919
O19	H21	0.988155
O22	H24	0.985078
O22	H23	0.962022
O25	H26	0.980811
O25	H27	0.973565

Solvation input


CPCM Dielectric	-0.06946060Eh
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	-686.59810399	Eh
Nuclear Repulsion	616.56942032	Eh
Electronic Energy	-1303.16752432	Eh
One Electron Energy	-2175.47425437	Eh
Two Electron Energy	872.30673005	Eh
Potential Energy	-1368.86257671	Eh
Kinetic Energy	682.26447272	Eh
Virial Ratio	2.00635183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60919	-0.02322	-0.63241
y	-0.54588	0.01868	-0.52720
z	-0.01577	0.04789	0.03212
μ [Debye]			2.09434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59810399	Eh
Dispersion correction	-0.01077568	Eh
Final Single Point Energy	-686.52492182	Eh
CPCM Dielectric	-0.0694606	Eh
Nuclear Repulsion	616.56942032	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497228
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