/9H2O/9Agua-solo/water CONF21

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.415524	-0.050031	1.482889
H	2.272478	0.562330	0.719970
H	3.368649	-0.129555	1.588136
H	-1.052517	1.226464	0.371993
H	-1.445886	0.947301	-1.767357
H	0.017932	-0.363893	-2.401836
O	1.857667	1.487722	-0.658275
H	1.708765	0.768235	-1.297505
O	-1.203660	-0.049366	1.452813
H	-0.666178	-0.741642	1.019589
H	0.953508	1.803885	-0.474042
H	-0.649520	0.238066	2.209141
O	-1.578893	0.266067	-2.454633
H	-2.053878	-0.449117	-1.989628
O	-0.904144	1.920416	-0.320308
H	-1.387068	2.699286	-0.026410
O	0.933948	-0.687982	-2.221488
H	1.237676	-1.100831	-3.036212
O	-2.791611	-1.766782	-0.936191
H	-2.865970	-1.293510	-0.100845
H	-2.033268	-2.343496	-0.805201
O	0.621675	0.710935	3.401985
H	1.357769	0.465082	2.804168
H	0.643244	1.673197	3.424564
O	0.602950	-1.910530	0.289610
H	1.313374	-1.438028	0.754907
H	0.687058	-1.596991	-0.629577

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	0.962210
O1	H2	0.988683
H4	O15	0.991395
H5	O13	0.976790
H6	O17	0.988253
O7	H8	0.973883
O7	H11	0.975400
O9	H12	0.980673
O9	H10	0.977658
O13	H14	0.976385
O15	H16	0.962408
O17	H18	0.962533
O19	H21	0.961687
O19	H20	0.962974
O22	H23	0.979624
O22	H24	0.962769
O25	H26	0.971834
O25	H27	0.974826

Solvation input


CPCM Dielectric	-0.06864846Eh
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	-686.58938973	Eh
Nuclear Repulsion	610.10883045	Eh
Electronic Energy	-1296.69822018	Eh
One Electron Energy	-2162.04855653	Eh
Two Electron Energy	865.35033636	Eh
Potential Energy	-1368.84648904	Eh
Kinetic Energy	682.25709931	Eh
Virial Ratio	2.00634994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24792	-0.03346	1.21447
y	0.90385	-0.01366	0.89018
z	0.24226	-0.02470	0.21756
μ [Debye]			3.86712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58938973	Eh
Dispersion correction	-0.01090102	Eh
Final Single Point Energy	-686.52104732	Eh
CPCM Dielectric	-0.06864846	Eh
Nuclear Repulsion	610.10883045	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.414827	-0.049513	1.482247
H	2.273163	0.561084	0.717549
H	3.367675	-0.127819	1.589441
H	-1.052580	1.225012	0.375512
H	-1.444634	0.949574	-1.766364
H	0.018119	-0.359958	-2.403103
O	1.858030	1.485329	-0.660201
H	1.707262	0.765520	-1.298625
O	-1.203080	-0.051721	1.456113
H	-0.666743	-0.743446	1.020847
H	0.954169	1.799793	-0.472345
H	-0.647199	0.234714	2.211101
O	-1.577373	0.267664	-2.453077
H	-2.053938	-0.445822	-1.986723
O	-0.902088	1.918848	-0.316726
H	-1.384634	2.697629	-0.023082
O	0.931363	-0.690248	-2.221369
H	1.234091	-1.104018	-3.035326
O	-2.790391	-1.765782	-0.938933
H	-2.864025	-1.293723	-0.102971
H	-2.029768	-2.341322	-0.809710
O	0.625192	0.712617	3.404631
H	1.357784	0.471690	2.800596
H	0.630734	1.674809	3.414206
O	0.601032	-1.907790	0.291113
H	1.315854	-1.439099	0.754261
H	0.686786	-1.596775	-0.628809

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	0.962051
O1	H2	0.988767
H4	O15	0.991589
H5	O13	0.976829
H6	O17	0.987995
O7	H8	0.973879
O7	H11	0.975265
O9	H12	0.980334
O9	H10	0.977547
O13	H14	0.976556
O15	H16	0.962069
O17	H18	0.961965
O19	H21	0.962545
O19	H20	0.962857
O22	H23	0.979589
O22	H24	0.962256
O25	H26	0.972187
O25	H27	0.974854

Solvation input


CPCM Dielectric	-0.06876010Eh
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	-686.58948402	Eh
Nuclear Repulsion	610.27022738	Eh
Electronic Energy	-1296.85971140	Eh
One Electron Energy	-2162.35513579	Eh
Two Electron Energy	865.49542439	Eh
Potential Energy	-1368.85071126	Eh
Kinetic Energy	682.26122724	Eh
Virial Ratio	2.00634399

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23780	-0.03496	1.20284
y	0.90647	-0.01593	0.89054
z	0.22378	-0.02880	0.19499
μ [Debye]			3.83627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58948402	Eh
Dispersion correction	-0.01090915	Eh
Final Single Point Energy	-686.52108189	Eh
CPCM Dielectric	-0.0687601	Eh
Nuclear Repulsion	610.27022738	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.413571	-0.046477	1.482168
H	2.272154	0.561969	0.715446
H	3.366324	-0.122183	1.590728
H	-1.049205	1.221037	0.384173
H	-1.441364	0.953635	-1.760541
H	0.011115	-0.367112	-2.401163
O	1.858663	1.479374	-0.663685
H	1.705984	0.759625	-1.301780
O	-1.203180	-0.060331	1.459652
H	-0.663318	-0.749985	1.025014
H	0.955209	1.794079	-0.474824
H	-0.649602	0.228191	2.214722
O	-1.574557	0.275202	-2.450629
H	-2.051170	-0.439657	-1.985503
O	-0.897281	1.915663	-0.307210
H	-1.379512	2.693665	-0.012071
O	0.926813	-0.691748	-2.222326
H	1.227713	-1.109196	-3.034384
O	-2.785490	-1.760968	-0.946805
H	-2.860121	-1.294543	-0.107843
H	-2.023943	-2.337288	-0.819750
O	0.625577	0.719848	3.402910
H	1.358488	0.476483	2.800166
H	0.617959	1.681674	3.392969
O	0.600906	-1.906630	0.292414
H	1.314555	-1.434947	0.755158
H	0.683354	-1.592094	-0.626787

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	0.961902
O1	H2	0.988973
H4	O15	0.991764
H5	O13	0.976849
H6	O17	0.987863
O7	H8	0.973917
O7	H11	0.975160
O9	H12	0.979706
O9	H10	0.977744
O13	H14	0.976998
O15	H16	0.961738
O17	H18	0.961375
O19	H21	0.963453
O19	H20	0.962798
O22	H23	0.979635
O22	H24	0.961908
O25	H26	0.972580
O25	H27	0.975018

Solvation input


CPCM Dielectric	-0.06891714Eh
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	-686.58966621	Eh
Nuclear Repulsion	610.67547722	Eh
Electronic Energy	-1297.26514343	Eh
One Electron Energy	-2163.14115558	Eh
Two Electron Energy	865.87601215	Eh
Potential Energy	-1368.85469119	Eh
Kinetic Energy	682.26502498	Eh
Virial Ratio	2.00633865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.21906	-0.03800	1.18106
y	0.89519	-0.01771	0.87748
z	0.21704	-0.03419	0.18285
μ [Debye]			3.76865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58966621	Eh
Dispersion correction	-0.01092851	Eh
Final Single Point Energy	-686.521116	Eh
CPCM Dielectric	-0.06891714	Eh
Nuclear Repulsion	610.67547722	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.408391	-0.032553	1.481356
H	2.269427	0.564193	0.703393
H	3.360861	-0.098009	1.598034
H	-1.037507	1.198461	0.419711
H	-1.424732	0.969697	-1.735297
H	-0.006205	-0.365069	-2.399487
O	1.861976	1.452877	-0.681600
H	1.699163	0.730349	-1.314871
O	-1.205674	-0.098122	1.478806
H	-0.653731	-0.778248	1.041017
H	0.960670	1.769275	-0.484425
H	-0.657613	0.195064	2.233887
O	-1.565386	0.306634	-2.439593
H	-2.043035	-0.413682	-1.980464
O	-0.875518	1.899983	-0.263074
H	-1.354871	2.676082	0.040372
O	0.904264	-0.707676	-2.222577
H	1.196327	-1.136874	-3.030659
O	-2.764262	-1.741264	-0.980565
H	-2.841358	-1.300035	-0.127618
H	-1.998931	-2.318406	-0.867131
O	0.629374	0.754950	3.397344
H	1.360067	0.503020	2.794749
H	0.557265	1.716318	3.296311
O	0.598280	-1.898934	0.302207
H	1.313284	-1.420073	0.757739
H	0.669180	-1.580506	-0.617464

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	0.990274
O1	H3	0.961820
H4	O15	0.992254
H5	O13	0.977481
H6	O17	0.988752
O7	H8	0.974468
O7	H11	0.975366
O9	H12	0.977996
O9	H10	0.979220
O13	H14	0.978674
O15	H16	0.961347
O17	H18	0.960473
O19	H21	0.965242
O19	H20	0.963403
O22	H24	0.969348
O22	H23	0.980052
O25	H26	0.973678
O25	H27	0.975817

Solvation input


CPCM Dielectric	-0.06962380Eh
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	-686.59027835	Eh
Nuclear Repulsion	612.24225473	Eh
Electronic Energy	-1298.83253308	Eh
One Electron Energy	-2166.18936828	Eh
Two Electron Energy	867.35683520	Eh
Potential Energy	-1368.84534566	Eh
Kinetic Energy	682.25506731	Eh
Virial Ratio	2.00635424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.15313	-0.05032	1.10281
y	0.86546	-0.03219	0.83327
z	0.15248	-0.06010	0.09239
μ [Debye]			3.52116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59027835	Eh
Dispersion correction	-0.01100822	Eh
Final Single Point Energy	-686.52109309	Eh
CPCM Dielectric	-0.0696238	Eh
Nuclear Repulsion	612.24225473	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.409763	-0.034841	1.481373
H	2.270728	0.563530	0.704976
H	3.362279	-0.102889	1.597072
H	-1.040478	1.201079	0.411414
H	-1.427914	0.966845	-1.740808
H	-0.000473	-0.360943	-2.400374
O	1.861185	1.458793	-0.678772
H	1.700580	0.735824	-1.311999
O	-1.207666	-0.091272	1.474305
H	-0.657680	-0.773120	1.037230
H	0.959387	1.774566	-0.482175
H	-0.657959	0.202616	2.228791
O	-1.567897	0.300369	-2.441679
H	-2.046795	-0.418268	-1.982157
O	-0.880203	1.902450	-0.271505
H	-1.359102	2.679449	0.031540
O	0.908859	-0.706079	-2.221525
H	1.202162	-1.132766	-3.031222
O	-2.768517	-1.746164	-0.973639
H	-2.844588	-1.299894	-0.123518
H	-2.004203	-2.322438	-0.858667
O	0.624779	0.750882	3.393934
H	1.356942	0.499846	2.792852
H	0.578455	1.709752	3.325759
O	0.599144	-1.899913	0.301178
H	1.315370	-1.424333	0.757134
H	0.673531	-1.585660	-0.619399

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	0.990036
O1	H3	0.961927
H4	O15	0.991962
H5	O13	0.977244
H6	O17	0.988934
O7	H8	0.974400
O7	H11	0.975501
O9	H12	0.978671
O9	H10	0.978997
O13	H14	0.978235
O15	H16	0.961721
O17	H18	0.961092
O19	H21	0.964099
O19	H20	0.963146
O22	H24	0.962406
O22	H23	0.979990
O25	H26	0.973166
O25	H27	0.975577

Solvation input


CPCM Dielectric	-0.06920987Eh
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	-686.59022480	Eh
Nuclear Repulsion	611.96565444	Eh
Electronic Energy	-1298.55587923	Eh
One Electron Energy	-2165.66098468	Eh
Two Electron Energy	867.10510545	Eh
Potential Energy	-1368.85152070	Eh
Kinetic Energy	682.26129590	Eh
Virial Ratio	2.00634497

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18308	-0.04660	1.13647
y	0.86961	-0.02751	0.84210
z	0.17406	-0.05291	0.12115
μ [Debye]			3.60844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5902248	Eh
Dispersion correction	-0.0109895	Eh
Final Single Point Energy	-686.52118365	Eh
CPCM Dielectric	-0.06920987	Eh
Nuclear Repulsion	611.96565444	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.410106	-0.033275	1.481171
H	2.271641	0.563054	0.702924
H	3.362543	-0.100696	1.598750
H	-1.040174	1.194819	0.414941
H	-1.426069	0.971389	-1.738225
H	-0.002125	-0.362221	-2.398785
O	1.861342	1.457271	-0.681477
H	1.700450	0.732940	-1.313152
O	-1.209862	-0.097399	1.477761
H	-0.658873	-0.777904	1.039354
H	0.959585	1.772100	-0.481870
H	-0.658384	0.199503	2.230584
O	-1.567166	0.306604	-2.440305
H	-2.049287	-0.412115	-1.984237
O	-0.878190	1.899092	-0.264379
H	-1.353964	2.677082	0.042050
O	0.907272	-0.708282	-2.220515
H	1.198208	-1.137762	-3.030223
O	-2.766938	-1.744212	-0.977669
H	-2.841387	-1.302425	-0.125094
H	-2.002533	-2.320161	-0.868343
O	0.624095	0.759477	3.392051
H	1.353765	0.506791	2.788557
H	0.573580	1.716824	3.315120
O	0.600240	-1.899507	0.302768
H	1.317979	-1.425444	0.757191
H	0.673842	-1.588099	-0.618854

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	0.990176
O1	H3	0.962033
H4	O15	0.991824
H5	O13	0.977120
H6	O17	0.989212
O7	H8	0.974451
O7	H11	0.975769
O9	H12	0.979296
O9	H10	0.979222
O13	H14	0.978262
O15	H16	0.962044
O17	H18	0.961626
O19	H21	0.963319
O19	H20	0.963121
O22	H24	0.961761
O22	H23	0.980038
O25	H26	0.972823
O25	H27	0.975592

Solvation input


CPCM Dielectric	-0.06929254Eh
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	-686.59027671	Eh
Nuclear Repulsion	612.02702792	Eh
Electronic Energy	-1298.61730463	Eh
One Electron Energy	-2165.77941632	Eh
Two Electron Energy	867.16211169	Eh
Potential Energy	-1368.85355181	Eh
Kinetic Energy	682.26327510	Eh
Virial Ratio	2.00634213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.17945	-0.04712	1.13233
y	0.85578	-0.02788	0.82791
z	0.15971	-0.05470	0.10501
μ [Debye]			3.57538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59027671	Eh
Dispersion correction	-0.01099342	Eh
Final Single Point Energy	-686.52122881	Eh
CPCM Dielectric	-0.06929254	Eh
Nuclear Repulsion	612.02702792	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.412819	-0.036172	1.481117
H	2.272688	0.563357	0.706232
H	3.365405	-0.106509	1.596435
H	-1.037228	1.194249	0.415010
H	-1.429321	0.974980	-1.742916
H	0.002169	-0.359144	-2.398791
O	1.860255	1.461313	-0.679345
H	1.702463	0.737500	-1.312162
O	-1.210654	-0.096304	1.476981
H	-0.662985	-0.779755	1.039546
H	0.958241	1.776670	-0.480807
H	-0.657463	0.200192	2.230360
O	-1.570574	0.307484	-2.441895
H	-2.051343	-0.411842	-1.987125
O	-0.881149	1.897651	-0.265779
H	-1.355789	2.676969	0.040165
O	0.909553	-0.709324	-2.217576
H	1.202031	-1.133799	-3.030260
O	-2.771959	-1.749583	-0.974499
H	-2.843582	-1.299133	-0.126898
H	-2.008232	-2.323359	-0.864423
O	0.624000	0.762016	3.389966
H	1.352619	0.513095	2.784008
H	0.577118	1.719750	3.322312
O	0.604121	-1.906040	0.301421
H	1.318643	-1.431929	0.759045
H	0.677852	-1.594891	-0.620011

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	0.989706
O1	H3	0.962115
H4	O15	0.991266
H5	O13	0.976768
H6	O17	0.989349
O7	H8	0.974300
O7	H11	0.975959
O9	H12	0.980566
O9	H10	0.978977
O13	H14	0.977438
O15	H16	0.962404
O17	H18	0.962381
O19	H21	0.961569
O19	H20	0.962529
O22	H24	0.961264
O22	H23	0.979812
O25	H26	0.971979
O25	H27	0.975339

Solvation input


CPCM Dielectric	-0.06920801Eh
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	-686.59010961	Eh
Nuclear Repulsion	611.59655882	Eh
Electronic Energy	-1298.18666843	Eh
One Electron Energy	-2164.92904428	Eh
Two Electron Energy	866.74237585	Eh
Potential Energy	-1368.85434212	Eh
Kinetic Energy	682.26423251	Eh
Virial Ratio	2.00634047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19066	-0.04407	1.14659
y	0.87757	-0.02389	0.85368
z	0.15727	-0.04945	0.10781
μ [Debye]			3.64380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59010961	Eh
Dispersion correction	-0.01097403	Eh
Final Single Point Energy	-686.52127602	Eh
CPCM Dielectric	-0.06920801	Eh
Nuclear Repulsion	611.59655882	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.412678	-0.034923	1.481346
H	2.273682	0.562210	0.704361
H	3.365103	-0.104761	1.597953
H	-1.040006	1.192276	0.415918
H	-1.427696	0.975271	-1.740763
H	0.002344	-0.356556	-2.399197
O	1.860413	1.460347	-0.680201
H	1.701491	0.736349	-1.312523
O	-1.210443	-0.098932	1.478130
H	-0.661106	-0.781031	1.040805
H	0.958594	1.774936	-0.479997
H	-0.658406	0.198547	2.231254
O	-1.570225	0.309734	-2.441570
H	-2.050772	-0.410075	-1.987386
O	-0.879084	1.897218	-0.262527
H	-1.354711	2.675892	0.042694
O	0.907939	-0.710708	-2.217325
H	1.199767	-1.135407	-3.029748
O	-2.771441	-1.748008	-0.976681
H	-2.843772	-1.300559	-0.127295
H	-2.007282	-2.322552	-0.867818
O	0.623148	0.765234	3.387491
H	1.354192	0.514004	2.785420
H	0.574948	1.722937	3.315921
O	0.604257	-1.906809	0.302182
H	1.319351	-1.432139	0.758848
H	0.676743	-1.595044	-0.619192

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	0.989744
O1	H3	0.962075
H4	O15	0.991527
H5	O13	0.976926
H6	O17	0.989244
O7	H8	0.974300
O7	H11	0.975872
O9	H12	0.980018
O9	H10	0.978919
O13	H14	0.977412
O15	H16	0.962140
O17	H18	0.962062
O19	H21	0.962232
O19	H20	0.962756
O22	H24	0.961582
O22	H23	0.979812
O25	H26	0.972222
O25	H27	0.975388

Solvation input


CPCM Dielectric	-0.06922654Eh
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	-686.59003556	Eh
Nuclear Repulsion	611.66431831	Eh
Electronic Energy	-1298.25435387	Eh
One Electron Energy	-2165.06290322	Eh
Two Electron Energy	866.80854934	Eh
Potential Energy	-1368.85208806	Eh
Kinetic Energy	682.26205249	Eh
Virial Ratio	2.00634358

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18859	-0.04458	1.14402
y	0.87231	-0.02414	0.84817
z	0.15612	-0.05002	0.10610
μ [Debye]			3.62990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59003556	Eh
Dispersion correction	-0.01097672	Eh
Final Single Point Energy	-686.52118261	Eh
CPCM Dielectric	-0.06922654	Eh
Nuclear Repulsion	611.66431831	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.412472	-0.035055	1.480574
H	2.274409	0.562441	0.703823
H	3.364786	-0.103564	1.598673
H	-1.039563	1.192318	0.417150
H	-1.427246	0.974287	-1.740370
H	0.000786	-0.362077	-2.396649
O	1.859867	1.461851	-0.679685
H	1.702022	0.736754	-1.310884
O	-1.209610	-0.099381	1.480334
H	-0.661540	-0.781405	1.041748
H	0.957149	1.773110	-0.479115
H	-0.655280	0.199030	2.230472
O	-1.568760	0.309429	-2.442180
H	-2.053644	-0.407918	-1.988714
O	-0.880657	1.896797	-0.262572
H	-1.352775	2.676046	0.045989
O	0.908732	-0.709368	-2.217760
H	1.199679	-1.135370	-3.029382
O	-2.773482	-1.747176	-0.977858
H	-2.842285	-1.300280	-0.127507
H	-2.007307	-2.321487	-0.872351
O	0.624481	0.765981	3.387633
H	1.353461	0.516161	2.782390
H	0.572313	1.724364	3.314551
O	0.602370	-1.906206	0.302796
H	1.320587	-1.434409	0.758248
H	0.678740	-1.597415	-0.619269

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	0.989649
O1	H3	0.962051
H4	O15	0.991748
H5	O13	0.977036
H6	O17	0.988422
O7	H8	0.974214
O7	H11	0.975710
O9	H12	0.979305
O9	H10	0.978721
O13	H14	0.977410
O15	H16	0.961943
O17	H18	0.961695
O19	H21	0.963322
O19	H20	0.963092
O22	H24	0.962580
O22	H23	0.979868
O25	H26	0.972556
O25	H27	0.975391

Solvation input


CPCM Dielectric	-0.06940931Eh
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	-686.59004305	Eh
Nuclear Repulsion	611.63960824	Eh
Electronic Energy	-1298.22965130	Eh
One Electron Energy	-2165.00653427	Eh
Two Electron Energy	866.77688297	Eh
Potential Energy	-1368.85150272	Eh
Kinetic Energy	682.26145967	Eh
Virial Ratio	2.00634446

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19316	-0.04403	1.14913
y	0.86303	-0.02478	0.83825
z	0.15502	-0.05023	0.10479
μ [Debye]			3.62520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59004305	Eh
Dispersion correction	-0.01097692	Eh
Final Single Point Energy	-686.52119295	Eh
CPCM Dielectric	-0.06940931	Eh
Nuclear Repulsion	611.63960824	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF21_orca
O	2.412472	-0.035055	1.480574
H	2.274409	0.562441	0.703823
H	3.364786	-0.103564	1.598673
H	-1.039563	1.192318	0.417150
H	-1.427246	0.974287	-1.740370
H	0.000786	-0.362077	-2.396649
O	1.859867	1.461851	-0.679685
H	1.702022	0.736754	-1.310884
O	-1.209610	-0.099381	1.480334
H	-0.661540	-0.781405	1.041748
H	0.957149	1.773110	-0.479115
H	-0.655280	0.199030	2.230472
O	-1.568760	0.309429	-2.442180
H	-2.053644	-0.407918	-1.988714
O	-0.880657	1.896797	-0.262572
H	-1.352775	2.676046	0.045989
O	0.908732	-0.709368	-2.217760
H	1.199679	-1.135370	-3.029382
O	-2.773482	-1.747176	-0.977858
H	-2.842285	-1.300280	-0.127507
H	-2.007307	-2.321487	-0.872351
O	0.624481	0.765981	3.387633
H	1.353461	0.516161	2.782390
H	0.572313	1.724364	3.314551
O	0.602370	-1.906206	0.302796
H	1.320587	-1.434409	0.758248
H	0.678740	-1.597415	-0.619269

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	0.989649
O1	H3	0.962051
H4	O15	0.991748
H5	O13	0.977036
H6	O17	0.988422
O7	H8	0.974214
O7	H11	0.975710
O9	H12	0.979305
O9	H10	0.978721
O13	H14	0.977410
O15	H16	0.961943
O17	H18	0.961695
O19	H21	0.963322
O19	H20	0.963092
O22	H24	0.962580
O22	H23	0.979868
O25	H26	0.972556
O25	H27	0.975391

Solvation input


CPCM Dielectric	-0.06938714Eh
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	-686.59008844	Eh
Nuclear Repulsion	611.63960824	Eh
Electronic Energy	-1298.22969668	Eh
One Electron Energy	-2165.00711195	Eh
Two Electron Energy	866.77741527	Eh
Potential Energy	-1368.85236547	Eh
Kinetic Energy	682.26227703	Eh
Virial Ratio	2.00634333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.19316	-0.04417	1.14899
y	0.86303	-0.02466	0.83837
z	0.15502	-0.05048	0.10454
μ [Debye]			3.62503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59008844	Eh
Dispersion correction	-0.01097692	Eh
Final Single Point Energy	-686.52123833	Eh
CPCM Dielectric	-0.06938714	Eh
Nuclear Repulsion	611.63960824	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497206
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 )
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