/9H2O/9Agua-solo/water CONF129

Title:	/9H2O/9Agua-solo/water CONF129_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497146
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF129_orca
O	2.282306	-0.606185	0.918992
H	1.691113	-1.161638	0.373703
H	1.892911	-0.669218	1.816492
H	-2.340813	0.890460	-0.554265
H	1.098831	-1.677762	3.656234
H	-1.425920	-0.238857	-2.155949
O	-1.282123	-1.107387	1.669508
H	-1.373396	-0.168769	1.421030
O	-1.305586	1.553031	0.752797
H	-1.562147	2.267430	1.342928
H	-0.797805	-1.498578	0.916988
H	-0.350068	1.684004	0.557430
O	0.894836	-0.804138	3.305108
H	0.065344	-0.933413	2.793053
O	-2.839271	0.359667	-1.205105
H	-3.066751	-0.439071	-0.719512
O	-0.606940	-0.590996	-2.562090
H	-0.001586	0.179781	-2.615155
O	1.316653	1.728882	0.117694
H	1.734780	0.883692	0.437288
H	1.829162	2.445814	0.504849
O	0.305215	-1.968144	-0.475908
H	0.352809	-2.896766	-0.723141
H	-0.012801	-1.484206	-1.282649
O	1.134832	1.548953	-2.598945
H	1.967723	1.167612	-2.893501
H	1.245891	1.665868	-1.631689

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	0.980361
O1	H2	0.977434
H4	O15	0.976624
H5	O13	0.963391
H6	O17	0.979633
O7	H8	0.975231
O7	H11	0.976668
O9	H12	0.984041
O9	H10	0.961480
O13	H14	0.983346
O15	H16	0.962045
O17	H18	0.981512
O19	H21	0.962573
O19	H20	0.995649
O22	H23	0.962148
O22	H24	0.993056
O25	H27	0.980606
O25	H26	0.962233

Solvation input


CPCM Dielectric	-0.07262555Eh
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	-686.59312082	Eh
Nuclear Repulsion	608.15874782	Eh
Electronic Energy	-1294.75186864	Eh
One Electron Energy	-2158.42218680	Eh
Two Electron Energy	863.67031816	Eh
Potential Energy	-1368.87471177	Eh
Kinetic Energy	682.28159095	Eh
Virial Ratio	2.00631928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95508	0.04651	1.00159
y	-0.17561	0.31399	0.13837
z	1.16533	0.05440	1.21973
μ [Debye]			4.02703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59312082	Eh
Dispersion correction	-0.01059328	Eh
Final Single Point Energy	-686.5237503	Eh
CPCM Dielectric	-0.07262555	Eh
Nuclear Repulsion	608.15874782	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF129_orca
O	2.279856	-0.602670	0.919268
H	1.689102	-1.160157	0.375280
H	1.891072	-0.666552	1.817184
H	-2.342062	0.887858	-0.547170
H	1.102023	-1.680188	3.651346
H	-1.423989	-0.235762	-2.154624
O	-1.280347	-1.108432	1.670876
H	-1.372336	-0.169768	1.422549
O	-1.304390	1.551371	0.757045
H	-1.561030	2.269269	1.343457
H	-0.795739	-1.498131	0.917868
H	-0.349901	1.683955	0.557304
O	0.893956	-0.806114	3.307220
H	0.064893	-0.936037	2.794037
O	-2.838106	0.364131	-1.205937
H	-3.069568	-0.438836	-0.727943
O	-0.607618	-0.592029	-2.561279
H	0.001634	0.175096	-2.615458
O	1.315011	1.730099	0.115781
H	1.732119	0.885010	0.437500
H	1.826533	2.447625	0.503409
O	0.304118	-1.966854	-0.476228
H	0.352097	-2.895452	-0.722837
H	-0.012724	-1.483038	-1.283699
O	1.136013	1.546044	-2.600798
H	1.969247	1.165173	-2.893941
H	1.247320	1.664487	-1.634047

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	0.980554
O1	H2	0.977602
H4	O15	0.976895
H5	O13	0.962143
H6	O17	0.979161
O7	H8	0.975304
O7	H11	0.976592
O9	H12	0.984136
O9	H10	0.961832
O13	H14	0.983658
O15	H16	0.962709
O17	H18	0.981124
O19	H21	0.962681
O19	H20	0.995820
O22	H23	0.961983
O22	H24	0.993215
O25	H27	0.980319
O25	H26	0.961912

Solvation input


CPCM Dielectric	-0.07269492Eh
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	-686.59317161	Eh
Nuclear Repulsion	608.23035050	Eh
Electronic Energy	-1294.82352211	Eh
One Electron Energy	-2158.56313360	Eh
Two Electron Energy	863.73961148	Eh
Potential Energy	-1368.87849040	Eh
Kinetic Energy	682.28531879	Eh
Virial Ratio	2.00631386

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95863	0.04615	1.00479
y	-0.18024	0.31470	0.13446
z	1.15558	0.05058	1.20616
μ [Debye]			4.00485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59317161	Eh
Dispersion correction	-0.01059546	Eh
Final Single Point Energy	-686.52377502	Eh
CPCM Dielectric	-0.07269492	Eh
Nuclear Repulsion	608.2303505	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF129_orca
O	2.275866	-0.595328	0.919364
H	1.685347	-1.153919	0.375920
H	1.887690	-0.661797	1.817484
H	-2.337839	0.888329	-0.547113
H	1.103534	-1.686434	3.647627
H	-1.424068	-0.238660	-2.154709
O	-1.276656	-1.110256	1.673617
H	-1.368606	-0.171099	1.426441
O	-1.304352	1.549078	0.761442
H	-1.561521	2.268533	1.346203
H	-0.792864	-1.497996	0.918975
H	-0.349125	1.680623	0.563320
O	0.894101	-0.811763	3.308694
H	0.064361	-0.940338	2.795300
O	-2.836101	0.368853	-1.208249
H	-3.072113	-0.434161	-0.731713
O	-0.606291	-0.592681	-2.559818
H	0.000995	0.175376	-2.613321
O	1.310675	1.732687	0.112372
H	1.728541	0.887769	0.434956
H	1.820216	2.451318	0.500761
O	0.303318	-1.964153	-0.476644
H	0.352115	-2.893044	-0.721424
H	-0.016020	-1.481882	-1.284627
O	1.141371	1.542160	-2.605463
H	1.974015	1.157361	-2.894406
H	1.250549	1.661619	-1.638867

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	0.980672
O1	H2	0.977787
H4	O15	0.977354
H5	O13	0.961138
H6	O17	0.978879
O7	H8	0.975483
O7	H11	0.976669
O9	H12	0.984386
O9	H10	0.962131
O13	H14	0.984161
O15	H16	0.963130
O17	H18	0.980597
O19	H21	0.962761
O19	H20	0.996272
O22	H23	0.961840
O22	H24	0.993679
O25	H27	0.980050
O25	H26	0.961693

Solvation input


CPCM Dielectric	-0.07270319Eh
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	-686.59320090	Eh
Nuclear Repulsion	608.35908612	Eh
Electronic Energy	-1294.95228702	Eh
One Electron Energy	-2158.81140116	Eh
Two Electron Energy	863.85911415	Eh
Potential Energy	-1368.88040722	Eh
Kinetic Energy	682.28720632	Eh
Virial Ratio	2.00631112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95001	0.04515	0.99516
y	-0.18778	0.31399	0.12622
z	1.15713	0.04664	1.20377
μ [Debye]			3.98286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5932009	Eh
Dispersion correction	-0.01060112	Eh
Final Single Point Energy	-686.52374227	Eh
CPCM Dielectric	-0.07270319	Eh
Nuclear Repulsion	608.35908612	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF129_orca
O	2.270979	-0.588138	0.918912
H	1.680595	-1.147498	0.375967
H	1.883750	-0.656613	1.817348
H	-2.337299	0.892954	-0.546884
H	1.104852	-1.692292	3.648234
H	-1.421665	-0.232534	-2.152589
O	-1.273748	-1.112398	1.676960
H	-1.365332	-0.173069	1.429807
O	-1.304907	1.545517	0.766957
H	-1.561704	2.264671	1.352212
H	-0.790167	-1.499723	0.921686
H	-0.351234	1.681551	0.562522
O	0.894372	-0.817975	3.308814
H	0.064404	-0.947720	2.795343
O	-2.834781	0.373160	-1.208613
H	-3.069107	-0.430456	-0.732652
O	-0.607513	-0.594693	-2.557976
H	0.005354	0.168504	-2.617647
O	1.305310	1.735844	0.109129
H	1.722942	0.891215	0.434308
H	1.813667	2.455478	0.497143
O	0.301122	-1.962123	-0.475627
H	0.350736	-2.890677	-0.721417
H	-0.015660	-1.478091	-1.284287
O	1.146091	1.535378	-2.609658
H	1.980254	1.153593	-2.898495
H	1.255789	1.656421	-1.643421

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	0.980725
O1	H2	0.977868
H4	O15	0.977527
H5	O13	0.961217
H6	O17	0.978949
O7	H8	0.975608
O7	H11	0.976888
O9	H12	0.984780
O9	H10	0.962107
O13	H14	0.984547
O15	H16	0.962936
O17	H18	0.980631
O19	H21	0.962733
O19	H20	0.996773
O22	H23	0.961814
O22	H24	0.994268
O25	H27	0.979948
O25	H26	0.961777

Solvation input


CPCM Dielectric	-0.07260295Eh
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	-686.59329224	Eh
Nuclear Repulsion	608.51988573	Eh
Electronic Energy	-1295.11317797	Eh
One Electron Energy	-2159.13760388	Eh
Two Electron Energy	864.02442592	Eh
Potential Energy	-1368.88089526	Eh
Kinetic Energy	682.28760302	Eh
Virial Ratio	2.00631067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96248	0.04429	1.00677
y	-0.17765	0.31457	0.13692
z	1.14814	0.04126	1.18940
μ [Debye]			3.97612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59329224	Eh
Dispersion correction	-0.01060643	Eh
Final Single Point Energy	-686.52374642	Eh
CPCM Dielectric	-0.07260295	Eh
Nuclear Repulsion	608.51988573	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF129_orca
O	2.270979	-0.588138	0.918912
H	1.680595	-1.147498	0.375967
H	1.883750	-0.656613	1.817348
H	-2.337299	0.892954	-0.546884
H	1.104852	-1.692292	3.648234
H	-1.421665	-0.232534	-2.152589
O	-1.273748	-1.112398	1.676960
H	-1.365332	-0.173069	1.429807
O	-1.304907	1.545517	0.766957
H	-1.561704	2.264671	1.352212
H	-0.790167	-1.499723	0.921686
H	-0.351234	1.681551	0.562522
O	0.894372	-0.817975	3.308814
H	0.064404	-0.947720	2.795343
O	-2.834781	0.373160	-1.208613
H	-3.069107	-0.430456	-0.732652
O	-0.607513	-0.594693	-2.557976
H	0.005354	0.168504	-2.617647
O	1.305310	1.735844	0.109129
H	1.722942	0.891215	0.434308
H	1.813667	2.455478	0.497143
O	0.301122	-1.962123	-0.475627
H	0.350736	-2.890677	-0.721417
H	-0.015660	-1.478091	-1.284287
O	1.146091	1.535378	-2.609658
H	1.980254	1.153593	-2.898495
H	1.255789	1.656421	-1.643421

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	0.980725
O1	H2	0.977868
H4	O15	0.977527
H5	O13	0.961217
H6	O17	0.978949
O7	H8	0.975608
O7	H11	0.976888
O9	H12	0.984780
O9	H10	0.962107
O13	H14	0.984547
O15	H16	0.962936
O17	H18	0.980631
O19	H21	0.962733
O19	H20	0.996773
O22	H23	0.961814
O22	H24	0.994268
O25	H27	0.979948
O25	H26	0.961777

Solvation input


CPCM Dielectric	-0.07259335Eh
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	-686.59336910	Eh
Nuclear Repulsion	608.51988573	Eh
Electronic Energy	-1295.11325484	Eh
One Electron Energy	-2159.13743932	Eh
Two Electron Energy	864.02418448	Eh
Potential Energy	-1368.88104063	Eh
Kinetic Energy	682.28767152	Eh
Virial Ratio	2.00631068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96248	0.04385	1.00633
y	-0.17765	0.31432	0.13667
z	1.14814	0.04012	1.18827
μ [Debye]			3.97315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5933691	Eh
Dispersion correction	-0.01060643	Eh
Final Single Point Energy	-686.52382329	Eh
CPCM Dielectric	-0.07259335	Eh
Nuclear Repulsion	608.51988573	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