/9H2O/9Agua-solo/water CONF4

Title:	/9H2O/9Agua-solo/water CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497234
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF4_orca
O	0.972425	-2.310059	0.739951
H	0.913446	-1.580357	1.384817
H	1.254983	-1.860202	-0.080023
H	-2.099219	-1.329234	-0.293842
H	-0.642807	-2.686646	0.407882
H	1.160416	0.174992	3.124547
O	-0.436962	0.636651	-2.295153
H	-0.262002	1.465986	-1.814141
O	2.341756	1.336441	0.401806
H	1.658469	1.968344	0.110454
H	-1.160498	0.224941	-1.781558
H	2.286918	0.624662	-0.263962
O	-1.595507	-2.847017	0.191161
H	-1.575153	-3.376649	-0.613226
O	-2.329874	-0.405810	-0.572909
H	-3.262181	-0.423546	-0.808584
O	0.804150	0.065891	2.237068
H	1.423332	0.550068	1.638200
O	0.071553	2.728523	-0.468775
H	-0.127614	3.669139	-0.505531
H	-0.535918	2.345210	0.210462
O	1.704532	-0.714727	-1.409572
H	0.915052	-0.256275	-1.793553
H	2.250521	-0.977242	-2.157148
O	-1.472176	1.434396	1.330864
H	-1.855558	0.781623	0.712323
H	-0.741249	0.954443	1.764114

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	0.977020
O1	H2	0.975600
H4	O15	0.991863
H5	O13	0.990113
H6	O17	0.962521
O7	H11	0.978156
O7	H8	0.974567
O9	H10	0.975227
O9	H12	0.976158
O13	H14	0.963308
O15	H16	0.961797
O17	H18	0.988158
O19	H20	0.962173
O19	H21	0.988591
O22	H24	0.962231
O22	H23	0.990403
O25	H26	0.977593
O25	H27	0.975866

Solvation input


CPCM Dielectric	-0.06278458Eh
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	-686.59904168	Eh
Nuclear Repulsion	616.25182703	Eh
Electronic Energy	-1302.85086871	Eh
One Electron Energy	-2174.94259045	Eh
Two Electron Energy	872.09172174	Eh
Potential Energy	-1368.85812517	Eh
Kinetic Energy	682.25908349	Eh
Virial Ratio	2.00636116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43188	-0.07231	-0.50419
y	0.35016	-0.02662	0.32354
z	-0.88867	-0.04156	-0.93023
μ [Debye]			2.81235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59904168	Eh
Dispersion correction	-0.01077024	Eh
Final Single Point Energy	-686.52541417	Eh
CPCM Dielectric	-0.06278458	Eh
Nuclear Repulsion	616.25182703	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF4_orca
O	0.973421	-2.310933	0.738524
H	0.915865	-1.582561	1.384644
H	1.256333	-1.859096	-0.080298
H	-2.098422	-1.329353	-0.293774
H	-0.642043	-2.686772	0.406734
H	1.158904	0.172778	3.123916
O	-0.436763	0.635594	-2.294287
H	-0.261299	1.466298	-1.816343
O	2.340154	1.334358	0.402957
H	1.658000	1.967421	0.111009
H	-1.157917	0.225206	-1.775729
H	2.285881	0.624813	-0.265142
O	-1.594790	-2.846928	0.191368
H	-1.576277	-3.377506	-0.610857
O	-2.330377	-0.405105	-0.568565
H	-3.260946	-0.424955	-0.813017
O	0.801811	0.064920	2.236921
H	1.421339	0.548844	1.638441
O	0.070489	2.729277	-0.470231
H	-0.128986	3.669532	-0.508205
H	-0.533447	2.347845	0.213009
O	1.705122	-0.715074	-1.410788
H	0.914217	-0.257597	-1.792978
H	2.250347	-0.975215	-2.159342
O	-1.472229	1.437207	1.330558
H	-1.855139	0.784002	0.712323
H	-0.742407	0.956549	1.764817

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	0.977070
O1	H2	0.975351
H4	O15	0.991740
H5	O13	0.989828
H6	O17	0.962242
O7	H11	0.978460
O7	H8	0.974314
O9	H10	0.975365
O9	H12	0.976092
O13	H14	0.961988
O15	H16	0.962346
O17	H18	0.988016
O19	H20	0.961931
O19	H21	0.988456
O22	H24	0.961913
O22	H23	0.990396
O25	H26	0.977503
O25	H27	0.975835

Solvation input


CPCM Dielectric	-0.06276411Eh
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	-686.59905672	Eh
Nuclear Repulsion	616.27951916	Eh
Electronic Energy	-1302.87857588	Eh
One Electron Energy	-2174.99617062	Eh
Two Electron Energy	872.11759474	Eh
Potential Energy	-1368.86482811	Eh
Kinetic Energy	682.26577139	Eh
Virial Ratio	2.00635132

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42423	-0.07253	-0.49676
y	0.35259	-0.02798	0.32461
z	-0.89371	-0.04298	-0.93669
μ [Debye]			2.81846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59905672	Eh
Dispersion correction	-0.0107709	Eh
Final Single Point Energy	-686.52544232	Eh
CPCM Dielectric	-0.06276411	Eh
Nuclear Repulsion	616.27951916	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF4_orca
O	0.975439	-2.312125	0.737284
H	0.916119	-1.583753	1.383107
H	1.256850	-1.859444	-0.081650
H	-2.098481	-1.328206	-0.287757
H	-0.640917	-2.687767	0.406426
H	1.157440	0.171455	3.123713
O	-0.436344	0.635300	-2.293274
H	-0.261342	1.465869	-1.814993
O	2.339621	1.333045	0.403676
H	1.657705	1.966139	0.111380
H	-1.157243	0.224796	-1.774271
H	2.284359	0.623081	-0.263944
O	-1.593729	-2.847452	0.191455
H	-1.576445	-3.376869	-0.611309
O	-2.329296	-0.405051	-0.567070
H	-3.259342	-0.425310	-0.813730
O	0.800190	0.063735	2.236810
H	1.419809	0.547723	1.638465
O	0.071412	2.730961	-0.469884
H	-0.129157	3.670886	-0.509307
H	-0.537800	2.348571	0.208063
O	1.705177	-0.715646	-1.411613
H	0.915510	-0.256257	-1.794060
H	2.251102	-0.974734	-2.159985
O	-1.472013	1.439703	1.330812
H	-1.855419	0.786527	0.712758
H	-0.742361	0.958372	1.764571

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	0.977121
O1	H2	0.975260
H4	O15	0.991719
H5	O13	0.989729
H6	O17	0.962200
O7	H11	0.978557
O7	H8	0.974281
O9	H10	0.975323
O9	H12	0.976125
O13	H14	0.961775
O15	H16	0.962412
O17	H18	0.988023
O19	H20	0.961895
O19	H21	0.988420
O22	H24	0.961884
O22	H23	0.990393
O25	H26	0.977563
O25	H27	0.975817

Solvation input


CPCM Dielectric	-0.06279026Eh
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	-686.59902724	Eh
Nuclear Repulsion	616.26705725	Eh
Electronic Energy	-1302.86608449	Eh
One Electron Energy	-2174.96408236	Eh
Two Electron Energy	872.09799787	Eh
Potential Energy	-1368.86395120	Eh
Kinetic Energy	682.26492396	Eh
Virial Ratio	2.00635252

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43327	-0.07343	-0.50670
y	0.35470	-0.02819	0.32652
z	-0.89805	-0.04372	-0.94177
μ [Debye]			2.84215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59902724	Eh
Dispersion correction	-0.01077122	Eh
Final Single Point Energy	-686.52542006	Eh
CPCM Dielectric	-0.06279026	Eh
Nuclear Repulsion	616.26705725	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF4_orca
O	0.976341	-2.312719	0.736462
H	0.916694	-1.584113	1.382090
H	1.258153	-1.860462	-0.082598
H	-2.097229	-1.328697	-0.290147
H	-0.640639	-2.687915	0.406930
H	1.156081	0.171031	3.123886
O	-0.436476	0.634486	-2.292763
H	-0.261475	1.465173	-1.814474
O	2.338678	1.333237	0.403888
H	1.656628	1.965694	0.110822
H	-1.158447	0.224741	-1.774827
H	2.284238	0.622475	-0.263042
O	-1.593490	-2.847401	0.191760
H	-1.576261	-3.377553	-0.611237
O	-2.328583	-0.404735	-0.566512
H	-3.258806	-0.424401	-0.811400
O	0.798989	0.063000	2.236814
H	1.418741	0.546862	1.638367
O	0.070257	2.731476	-0.471763
H	-0.129256	3.671784	-0.510033
H	-0.535165	2.349940	0.210160
O	1.705809	-0.715197	-1.411516
H	0.915469	-0.256861	-1.793988
H	2.251443	-0.974925	-2.160076
O	-1.472253	1.441125	1.330994
H	-1.855893	0.787882	0.713092
H	-0.742701	0.959624	1.764782

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	0.977146
O1	H2	0.975326
H4	O15	0.991770
H5	O13	0.989777
H6	O17	0.962332
O7	H11	0.978463
O7	H8	0.974385
O9	H10	0.975234
O9	H12	0.976187
O13	H14	0.962373
O15	H16	0.962118
O17	H18	0.988106
O19	H20	0.962003
O19	H21	0.988496
O22	H24	0.962038
O22	H23	0.990451
O25	H26	0.977604
O25	H27	0.975839

Solvation input


CPCM Dielectric	-0.06279750Eh
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	-686.59902706	Eh
Nuclear Repulsion	616.25544965	Eh
Electronic Energy	-1302.85447671	Eh
One Electron Energy	-2174.94417908	Eh
Two Electron Energy	872.08970237	Eh
Potential Energy	-1368.86168497	Eh
Kinetic Energy	682.26265791	Eh
Virial Ratio	2.00635586

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43030	-0.07318	-0.50349
y	0.35270	-0.02856	0.32414
z	-0.89597	-0.04341	-0.93938
μ [Debye]			2.83158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59902706	Eh
Dispersion correction	-0.01077066	Eh
Final Single Point Energy	-686.52541649	Eh
CPCM Dielectric	-0.0627975	Eh
Nuclear Repulsion	616.25544965	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF4_orca
O	0.978273	-2.313978	0.734700
H	0.919121	-1.586152	1.381279
H	1.259983	-1.860938	-0.083996
H	-2.096223	-1.328529	-0.288413
H	-0.639195	-2.688745	0.405560
H	1.153528	0.168604	3.123714
O	-0.437097	0.633782	-2.291712
H	-0.261437	1.465100	-1.814588
O	2.337191	1.331215	0.404670
H	1.656807	1.965971	0.112781
H	-1.156633	0.223273	-1.770927
H	2.282763	0.622890	-0.264901
O	-1.592672	-2.847460	0.192836
H	-1.577871	-3.377525	-0.610560
O	-2.327913	-0.404119	-0.563194
H	-3.256535	-0.425073	-0.813866
O	0.796144	0.061371	2.236592
H	1.415973	0.545552	1.638498
O	0.070767	2.732410	-0.472780
H	-0.129435	3.672553	-0.513189
H	-0.535023	2.351867	0.209379
O	1.706282	-0.715273	-1.412295
H	0.914962	-0.257747	-1.793991
H	2.252066	-0.973564	-2.161329
O	-1.472666	1.444546	1.331322
H	-1.856849	0.790646	0.714515
H	-0.743459	0.962876	1.765569

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	0.977174
O1	H2	0.975343
H4	O15	0.991826
H5	O13	0.989727
H6	O17	0.962397
O7	H11	0.978502
O7	H8	0.974471
O9	H10	0.975211
O9	H12	0.976223
O13	H14	0.962618
O15	H16	0.962089
O17	H18	0.988097
O19	H20	0.962072
O19	H21	0.988502
O22	H24	0.962105
O22	H23	0.990560
O25	H26	0.977565
O25	H27	0.975868

Solvation input


CPCM Dielectric	-0.06284152Eh
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	-686.59903085	Eh
Nuclear Repulsion	616.25341709	Eh
Electronic Energy	-1302.85244794	Eh
One Electron Energy	-2174.94330098	Eh
Two Electron Energy	872.09085303	Eh
Potential Energy	-1368.86048474	Eh
Kinetic Energy	682.26145389	Eh
Virial Ratio	2.00635765

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42790	-0.07320	-0.50109
y	0.35465	-0.02922	0.32542
z	-0.90290	-0.04423	-0.94712
μ [Debye]			2.84640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59903085	Eh
Dispersion correction	-0.01077032	Eh
Final Single Point Energy	-686.52542104	Eh
CPCM Dielectric	-0.06284152	Eh
Nuclear Repulsion	616.25341709	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF4_orca
O	0.978273	-2.313978	0.734700
H	0.919121	-1.586152	1.381279
H	1.259983	-1.860938	-0.083996
H	-2.096223	-1.328529	-0.288413
H	-0.639195	-2.688745	0.405560
H	1.153528	0.168604	3.123714
O	-0.437097	0.633782	-2.291712
H	-0.261437	1.465100	-1.814588
O	2.337191	1.331215	0.404670
H	1.656807	1.965971	0.112781
H	-1.156633	0.223273	-1.770927
H	2.282763	0.622890	-0.264901
O	-1.592672	-2.847460	0.192836
H	-1.577871	-3.377525	-0.610560
O	-2.327913	-0.404119	-0.563194
H	-3.256535	-0.425073	-0.813866
O	0.796144	0.061371	2.236592
H	1.415973	0.545552	1.638498
O	0.070767	2.732410	-0.472780
H	-0.129435	3.672553	-0.513189
H	-0.535023	2.351867	0.209379
O	1.706282	-0.715273	-1.412295
H	0.914962	-0.257747	-1.793991
H	2.252066	-0.973564	-2.161329
O	-1.472666	1.444546	1.331322
H	-1.856849	0.790646	0.714515
H	-0.743459	0.962876	1.765569

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	0.977174
O1	H2	0.975343
H4	O15	0.991826
H5	O13	0.989727
H6	O17	0.962397
O7	H11	0.978502
O7	H8	0.974471
O9	H10	0.975211
O9	H12	0.976223
O13	H14	0.962618
O15	H16	0.962089
O17	H18	0.988097
O19	H20	0.962072
O19	H21	0.988502
O22	H24	0.962105
O22	H23	0.990560
O25	H26	0.977565
O25	H27	0.975868

Solvation input


CPCM Dielectric	-0.06283863Eh
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	-686.59906330	Eh
Nuclear Repulsion	616.25341709	Eh
Electronic Energy	-1302.85248039	Eh
One Electron Energy	-2174.94341936	Eh
Two Electron Energy	872.09093897	Eh
Potential Energy	-1368.86092013	Eh
Kinetic Energy	682.26185683	Eh
Virial Ratio	2.00635710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42790	-0.07343	-0.50133
y	0.35465	-0.02936	0.32529
z	-0.90290	-0.04403	-0.94693
μ [Debye]			2.84616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5990633	Eh
Dispersion correction	-0.01077032	Eh
Final Single Point Energy	-686.52545349	Eh
CPCM Dielectric	-0.06283863	Eh
Nuclear Repulsion	616.25341709	Eh

Report data

This HTML file

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