/9H2O/9Agua-solo/basicity/gas CONF134

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF134_orca
O	-1.532727	-0.988655	1.632604
H	-2.281017	-1.546630	1.853466
H	-1.860893	-0.268821	1.063785
H	1.371113	1.120475	1.043216
H	-1.297131	0.716307	-0.927738
H	2.396950	-4.170963	1.719339
O	-3.553219	2.823790	-1.129703
H	-4.500270	2.769671	-0.984503
O	2.052844	0.414109	0.682835
H	1.566235	-0.485208	0.635485
H	-3.351087	3.755311	-1.242322
H	2.281595	0.673580	-0.276703
O	-1.713422	1.116892	-0.147155
H	-2.410907	1.727152	-0.472165
O	0.300693	2.033619	1.381725
H	0.032547	2.039883	2.304917
O	1.752842	-4.064171	1.015985
H	1.800009	-4.857147	0.478529
O	0.663344	-1.695808	0.371046
H	-0.161603	-1.582704	0.912430
H	1.057304	-2.572029	0.582724
O	-0.099978	-0.474455	-1.976019
H	0.137308	-1.118946	-1.279733
H	-0.488003	-0.968698	-2.701895
O	2.273332	0.986605	-1.777605
H	1.498797	0.536479	-2.157931
H	3.029512	0.821454	-2.345039
H	-0.497100	1.817311	0.841965

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.974376
O1	H2	0.959194
H4	O9	1.045746
H5	O13	0.971121
H6	O17	0.959680
O7	H11	0.959829
O7	H8	0.959644
O9	H12	1.019983
O9	H10	1.023622
O13	H14	0.982107
O15	H16	0.961366
O15	H28	0.987220
O17	H18	0.959111
O19	H21	0.983756
O19	H20	0.993190
O22	H23	0.978002
O22	H24	0.960071
O25	H27	0.959721
O25	H26	0.973224

Total SCF energy

	Value	Units
Total Energy	-686.92870595	Eh
Nuclear Repulsion	596.07336527	Eh
Electronic Energy	-1283.00207123	Eh
One Electron Energy	-2122.27123716	Eh
Two Electron Energy	839.26916593	Eh
Potential Energy	-1369.65269688	Eh
Kinetic Energy	682.72399092	Eh
Virial Ratio	2.00615873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63791	0.76473	-0.87319
y	-1.58351	0.34005	-1.24346
z	-0.88145	0.22477	-0.65669
μ [Debye]			4.20734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92870595	Eh
Dispersion correction	-0.00989999	Eh
Final Single Point Energy	-686.86281228	Eh
Nuclear Repulsion	596.07336527	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF134_orca
O	-1.533526	-0.987100	1.631407
H	-2.280549	-1.545619	1.853526
H	-1.862473	-0.270434	1.059360
H	1.371481	1.118746	1.044022
H	-1.296487	0.715129	-0.928010
H	2.394829	-4.168461	1.719776
O	-3.553367	2.822327	-1.128299
H	-4.499889	2.767536	-0.981463
O	2.053145	0.413088	0.682354
H	1.566884	-0.486227	0.634385
H	-3.351394	3.753727	-1.239871
H	2.281654	0.673942	-0.276849
O	-1.713566	1.115007	-0.147351
H	-2.409201	1.727840	-0.471902
O	0.301206	2.032503	1.381337
H	0.031615	2.041507	2.303348
O	1.750142	-4.063891	1.017116
H	1.801521	-4.855838	0.478345
O	0.661862	-1.695812	0.371059
H	-0.160761	-1.580763	0.915775
H	1.056185	-2.572051	0.582387
O	-0.099160	-0.473579	-1.975804
H	0.136452	-1.119086	-1.279814
H	-0.486811	-0.966546	-2.702758
O	2.274055	0.987172	-1.777847
H	1.499130	0.537371	-2.157897
H	3.030010	0.820212	-2.344866
H	-0.495929	1.817701	0.840044

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.974194
O1	H2	0.958814
H4	O9	1.045669
H5	O13	0.971229
H6	O17	0.959316
O7	H11	0.959556
O7	H8	0.959410
O9	H12	1.019966
O9	H10	1.023483
O13	H14	0.982245
O15	H16	0.960658
O15	H28	0.987199
O17	H18	0.959215
O19	H21	0.983842
O19	H20	0.993308
O22	H23	0.978056
O22	H24	0.960079
O25	H27	0.959611
O25	H26	0.973277

Total SCF energy

	Value	Units
Total Energy	-686.92872789	Eh
Nuclear Repulsion	596.17811585	Eh
Electronic Energy	-1283.10684374	Eh
One Electron Energy	-2122.47892118	Eh
Two Electron Energy	839.37207744	Eh
Potential Energy	-1369.65721507	Eh
Kinetic Energy	682.72848718	Eh
Virial Ratio	2.00615214

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63041	0.76310	-0.86731
y	-1.57782	0.33956	-1.23826
z	-0.88215	0.22468	-0.65747
μ [Debye]			4.19032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92872789	Eh
Dispersion correction	-0.00990318	Eh
Final Single Point Energy	-686.8628045	Eh
Nuclear Repulsion	596.17811585	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF134_orca
O	-1.533472	-0.985365	1.630258
H	-2.280371	-1.543461	1.853165
H	-1.862229	-0.268526	1.058249
H	1.372765	1.119032	1.043319
H	-1.295296	0.713078	-0.929519
H	2.392199	-4.165501	1.721128
O	-3.553332	2.820968	-1.125577
H	-4.499389	2.764886	-0.976913
O	2.053602	0.412447	0.682219
H	1.566323	-0.486262	0.635333
H	-3.352056	3.752475	-1.236351
H	2.282536	0.672386	-0.277129
O	-1.713034	1.113117	-0.149231
H	-2.409384	1.725192	-0.473867
O	0.301297	2.031536	1.380490
H	0.032126	2.043928	2.302256
O	1.747042	-4.063434	1.018714
H	1.803572	-4.854006	0.478307
O	0.661197	-1.695653	0.370959
H	-0.163742	-1.580593	0.912425
H	1.054251	-2.572450	0.582488
O	-0.098053	-0.472601	-1.976006
H	0.136269	-1.118660	-1.279985
H	-0.485473	-0.964690	-2.703676
O	2.275049	0.987945	-1.777774
H	1.499779	0.538239	-2.157341
H	3.030764	0.819144	-2.344523
H	-0.495891	1.815226	0.840077

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.974235
O1	H2	0.958654
H4	O9	1.045559
H5	O13	0.971280
H6	O17	0.959182
O7	H11	0.959421
O7	H8	0.959307
O9	H12	1.019965
O9	H10	1.023385
O13	H14	0.982307
O15	H16	0.960343
O15	H28	0.987089
O17	H18	0.959291
O19	H21	0.983874
O19	H20	0.993453
O22	H23	0.978133
O22	H24	0.960078
O25	H27	0.959585
O25	H26	0.973319

Total SCF energy

	Value	Units
Total Energy	-686.92877003	Eh
Nuclear Repulsion	596.29934393	Eh
Electronic Energy	-1283.22811396	Eh
One Electron Energy	-2122.71893490	Eh
Two Electron Energy	839.49082094	Eh
Potential Energy	-1369.65851573	Eh
Kinetic Energy	682.72974571	Eh
Virial Ratio	2.00615035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62914	0.76306	-0.86608
y	-1.57588	0.34007	-1.23581
z	-0.88236	0.22468	-0.65768
μ [Debye]			4.18422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92877003	Eh
Dispersion correction	-0.00990724	Eh
Final Single Point Energy	-686.86280602	Eh
Nuclear Repulsion	596.29934393	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF134_orca
O	-1.533472	-0.985365	1.630258
H	-2.280371	-1.543461	1.853165
H	-1.862229	-0.268526	1.058249
H	1.372765	1.119032	1.043319
H	-1.295296	0.713078	-0.929519
H	2.392199	-4.165501	1.721128
O	-3.553332	2.820968	-1.125577
H	-4.499389	2.764886	-0.976913
O	2.053602	0.412447	0.682219
H	1.566323	-0.486262	0.635333
H	-3.352056	3.752475	-1.236351
H	2.282536	0.672386	-0.277129
O	-1.713034	1.113117	-0.149231
H	-2.409384	1.725192	-0.473867
O	0.301297	2.031536	1.380490
H	0.032126	2.043928	2.302256
O	1.747042	-4.063434	1.018714
H	1.803572	-4.854006	0.478307
O	0.661197	-1.695653	0.370959
H	-0.163742	-1.580593	0.912425
H	1.054251	-2.572450	0.582488
O	-0.098053	-0.472601	-1.976006
H	0.136269	-1.118660	-1.279985
H	-0.485473	-0.964690	-2.703676
O	2.275049	0.987945	-1.777774
H	1.499779	0.538239	-2.157341
H	3.030764	0.819144	-2.344523
H	-0.495891	1.815226	0.840077

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.974235
O1	H2	0.958654
H4	O9	1.045559
H5	O13	0.971280
H6	O17	0.959182
O7	H11	0.959421
O7	H8	0.959307
O9	H12	1.019965
O9	H10	1.023385
O13	H14	0.982307
O15	H16	0.960343
O15	H28	0.987089
O17	H18	0.959291
O19	H21	0.983874
O19	H20	0.993453
O22	H23	0.978133
O22	H24	0.960078
O25	H27	0.959585
O25	H26	0.973319

Total SCF energy

	Value	Units
Total Energy	-686.92877290	Eh
Nuclear Repulsion	596.29934393	Eh
Electronic Energy	-1283.22811682	Eh
One Electron Energy	-2122.71912831	Eh
Two Electron Energy	839.49101149	Eh
Potential Energy	-1369.65870570	Eh
Kinetic Energy	682.72993281	Eh
Virial Ratio	2.00615007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62914	0.76305	-0.86609
y	-1.57588	0.34007	-1.23581
z	-0.88236	0.22469	-0.65767
μ [Debye]			4.18423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9287729	Eh
Dispersion correction	-0.00990724	Eh
Final Single Point Energy	-686.86280888	Eh
Nuclear Repulsion	596.29934393	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF134_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497514
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results