/9H2O/9Agua-solo/basicity/gas CONF195

Title:	/9H2O/9Agua-solo/basicity/gas CONF195_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497566
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF195_orca
O	-4.172322	2.852972	1.122068
H	-4.905581	3.259040	0.654610
H	-4.023211	3.381620	1.909068
H	1.270608	0.879951	1.022177
H	2.540139	-3.249621	0.092594
H	3.232397	-1.116058	-1.368098
O	-3.671861	0.232234	0.954558
H	-3.869005	1.194285	1.020831
O	0.408720	1.218738	0.665328
H	-0.537338	0.327198	0.866722
H	-4.240674	-0.218185	1.582991
H	0.541360	1.291891	-0.299000
O	2.288200	-2.338986	-0.078212
H	1.378994	-2.352872	-0.421834
O	2.688581	0.046700	1.340121
H	2.596470	-0.882978	1.070084
O	3.321992	-0.259473	-1.811426
H	3.844068	0.279958	-1.210591
O	-1.277261	-0.492537	0.938492
H	-1.105840	-1.085576	0.167999
H	-2.259721	-0.178667	0.952589
O	-0.273683	-1.741102	-1.213932
H	-0.731015	-2.292830	-1.854197
H	0.050214	-0.938813	-1.689361
O	0.845130	0.547502	-2.032463
H	0.679190	1.040732	-2.840148
H	1.815962	0.317708	-2.022524
H	3.059801	0.055379	2.225473

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	0.959725
O1	H2	0.959728
H4	O9	0.992456
H5	O13	0.960158
H6	O17	0.968661
O7	H8	0.984276
O7	H11	0.959872
O9	H12	0.976152
O9	H10	1.315458
H10	O19	1.106618
O13	H14	0.972072
O15	H28	0.960067
O15	H16	0.972474
O17	H18	0.961536
O19	H20	0.987289
O19	H21	1.031475
O22	H24	0.987223
O22	H23	0.960987
O25	H27	0.997707
O25	H26	0.960816

Total SCF energy

	Value	Units
Total Energy	-686.92782682	Eh
Nuclear Repulsion	588.58462304	Eh
Electronic Energy	-1275.51244986	Eh
One Electron Energy	-2107.17058157	Eh
Two Electron Energy	831.65813171	Eh
Potential Energy	-1369.65064471	Eh
Kinetic Energy	682.72281788	Eh
Virial Ratio	2.00615917

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82364	-0.57703	-1.40067
y	-0.35344	0.23219	-0.12126
z	0.08533	0.33300	0.41833
μ [Debye]			3.72838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92782682	Eh
Dispersion correction	-0.00985764	Eh
Final Single Point Energy	-686.86273538	Eh
Nuclear Repulsion	588.58462304	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF195_orca
O	-4.173115	2.852501	1.121085
H	-4.907221	3.256353	0.653312
H	-4.023926	3.384194	1.905715
H	1.271994	0.876639	1.024920
H	2.540068	-3.247129	0.090120
H	3.230570	-1.112301	-1.366613
O	-3.667893	0.232653	0.955510
H	-3.865172	1.194878	1.017851
O	0.411715	1.218006	0.666586
H	-0.540001	0.329880	0.860918
H	-4.238388	-0.215406	1.584489
H	0.545887	1.293100	-0.297019
O	2.286980	-2.336635	-0.078962
H	1.378060	-2.350841	-0.423178
O	2.687325	0.044070	1.343199
H	2.595078	-0.885348	1.073274
O	3.321088	-0.255260	-1.808901
H	3.841846	0.283834	-1.206921
O	-1.273994	-0.494020	0.939176
H	-1.106362	-1.084227	0.165498
H	-2.257310	-0.183962	0.962036
O	-0.273908	-1.740075	-1.214281
H	-0.732912	-2.291756	-1.853163
H	0.051477	-0.938629	-1.690882
O	0.845220	0.548592	-2.032799
H	0.674756	1.038977	-2.841309
H	1.813716	0.307992	-2.033364
H	3.058741	0.052128	2.227639

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	0.959479
O1	H2	0.959593
H4	O9	0.992479
H5	O13	0.960022
H6	O17	0.968675
O7	H8	0.984217
O7	H11	0.960123
O9	H12	0.975795
O9	H10	1.316167
H10	O19	1.106201
O13	H14	0.972020
O15	H28	0.959296
O15	H16	0.972207
O17	H18	0.961349
O19	H20	0.987432
O19	H21	1.031295
O22	H24	0.987593
O22	H23	0.960837
O25	H27	0.997934
O25	H26	0.960845

Total SCF energy

	Value	Units
Total Energy	-686.92785249	Eh
Nuclear Repulsion	588.72874232	Eh
Electronic Energy	-1275.65659481	Eh
One Electron Energy	-2107.46022091	Eh
Two Electron Energy	831.80362610	Eh
Potential Energy	-1369.65489557	Eh
Kinetic Energy	682.72704308	Eh
Virial Ratio	2.00615299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83888	-0.57301	-1.41189
y	-0.36319	0.23257	-0.13062
z	0.06969	0.33693	0.40662
μ [Debye]			3.74934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92785249	Eh
Dispersion correction	-0.00986071	Eh
Final Single Point Energy	-686.86272851	Eh
Nuclear Repulsion	588.72874232	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF195_orca
O	-4.173869	2.852599	1.120272
H	-4.908367	3.255373	0.652253
H	-4.024441	3.385900	1.903713
H	1.273545	0.877063	1.024731
H	2.539931	-3.246137	0.088920
H	3.229140	-1.111029	-1.366073
O	-3.666730	0.233319	0.956318
H	-3.864218	1.195443	1.018780
O	0.412503	1.216968	0.666698
H	-0.536869	0.326467	0.863958
H	-4.235727	-0.214688	1.586775
H	0.545793	1.291909	-0.296955
O	2.286452	-2.335695	-0.079643
H	1.377162	-2.349921	-0.422870
O	2.686738	0.043139	1.344942
H	2.594048	-0.886042	1.074498
O	3.319775	-0.254294	-1.808901
H	3.840983	0.284975	-1.207498
O	-1.273511	-0.495136	0.939036
H	-1.104569	-1.085416	0.165622
H	-2.255793	-0.182157	0.958035
O	-0.274052	-1.740594	-1.214868
H	-0.734172	-2.292160	-1.852981
H	0.050332	-0.938791	-1.691720
O	0.843924	0.546648	-2.035079
H	0.674707	1.037640	-2.843450
H	1.813941	0.312424	-2.029980
H	3.057669	0.050401	2.229414

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	0.959437
O1	H2	0.959560
H4	O9	0.992530
H5	O13	0.959984
H6	O17	0.968662
O7	H8	0.984167
O7	H11	0.960179
O9	H12	0.975710
O9	H10	1.316515
H10	O19	1.106033
O13	H14	0.972016
O15	H28	0.959132
O15	H16	0.972167
O17	H18	0.961329
O19	H20	0.987492
O19	H21	1.031113
O22	H24	0.987674
O22	H23	0.960793
O25	H27	0.997908
O25	H26	0.960818

Total SCF energy

	Value	Units
Total Energy	-686.92787475	Eh
Nuclear Repulsion	588.76383835	Eh
Electronic Energy	-1275.69171310	Eh
One Electron Energy	-2107.52745954	Eh
Two Electron Energy	831.83574644	Eh
Potential Energy	-1369.65737243	Eh
Kinetic Energy	682.72949768	Eh
Virial Ratio	2.00614940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83324	-0.57263	-1.40587
y	-0.35578	0.23031	-0.12547
z	0.07443	0.33610	0.41053
μ [Debye]			3.73632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92787475	Eh
Dispersion correction	-0.0098624	Eh
Final Single Point Energy	-686.86274939	Eh
Nuclear Repulsion	588.76383835	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF195_orca
O	-4.176115	2.853163	1.116455
H	-4.913073	3.251346	0.648206
H	-4.025526	3.391803	1.896191
H	1.277318	0.875157	1.025252
H	2.539489	-3.243819	0.083406
H	3.225811	-1.106669	-1.362355
O	-3.662221	0.234763	0.959282
H	-3.859601	1.196933	1.021271
O	0.415655	1.214835	0.667835
H	-0.531168	0.320749	0.868266
H	-4.228663	-0.211887	1.592857
H	0.547274	1.291289	-0.295752
O	2.283580	-2.333113	-0.080299
H	1.375177	-2.347912	-0.426159
O	2.686445	0.040307	1.350904
H	2.592960	-0.887985	1.077155
O	3.316480	-0.251073	-1.807509
H	3.836940	0.290268	-1.207234
O	-1.270248	-0.498104	0.939162
H	-1.100461	-1.087303	0.164792
H	-2.251181	-0.181029	0.954894
O	-0.275522	-1.740385	-1.216317
H	-0.737133	-2.292530	-1.852927
H	0.048958	-0.939002	-1.694297
O	0.840496	0.543058	-2.039606
H	0.671452	1.033546	-2.848272
H	1.812773	0.317346	-2.028185
H	3.054445	0.044451	2.236966

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	0.959582
O1	H2	0.959643
H4	O9	0.992769
H5	O13	0.960039
H6	O17	0.968725
O7	H8	0.984161
O7	H11	0.960089
O9	H12	0.975535
O9	H10	1.317587
H10	O19	1.105344
O13	H14	0.972129
O15	H28	0.959451
O15	H16	0.972319
O17	H18	0.961384
O19	H20	0.987741
O19	H21	1.031026
O22	H24	0.987910
O22	H23	0.960844
O25	H27	0.998198
O25	H26	0.960778

Total SCF energy

	Value	Units
Total Energy	-686.92790332	Eh
Nuclear Repulsion	588.85706251	Eh
Electronic Energy	-1275.78496584	Eh
One Electron Energy	-2107.70955926	Eh
Two Electron Energy	831.92459342	Eh
Potential Energy	-1369.65585923	Eh
Kinetic Energy	682.72795591	Eh
Virial Ratio	2.00615171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82633	-0.57140	-1.39773
y	-0.34677	0.22611	-0.12066
z	0.07155	0.33575	0.40730
μ [Debye]			3.71320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92790332	Eh
Dispersion correction	-0.00986628	Eh
Final Single Point Energy	-686.86275917	Eh
Nuclear Repulsion	588.85706251	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF195_orca
O	-4.177105	2.853578	1.113306
H	-4.915586	3.248778	0.644901
H	-4.026784	3.394600	1.891443
H	1.280133	0.873479	1.026089
H	2.538538	-3.242419	0.080474
H	3.224823	-1.103432	-1.360084
O	-3.658609	0.235291	0.961767
H	-3.856868	1.197493	1.020962
O	0.418415	1.213957	0.669174
H	-0.529415	0.319403	0.868338
H	-4.224624	-0.209878	1.596742
H	0.549012	1.291931	-0.294248
O	2.283097	-2.331735	-0.083955
H	1.372713	-2.345922	-0.424809
O	2.686961	0.037401	1.353606
H	2.591536	-0.890623	1.079450
O	3.314824	-0.247984	-1.805751
H	3.834677	0.294334	-1.205810
O	-1.267239	-0.499757	0.939619
H	-1.097911	-1.088288	0.164334
H	-2.248004	-0.182235	0.956333
O	-0.275885	-1.740289	-1.217386
H	-0.738477	-2.292155	-1.853546
H	0.045983	-0.937245	-1.694771
O	0.838503	0.541755	-2.041692
H	0.668655	1.031527	-2.850614
H	1.810788	0.316088	-2.030802
H	3.052200	0.040551	2.240928

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	0.959582
O1	H2	0.959656
H4	O9	0.992911
H5	O13	0.960017
H6	O17	0.968768
O7	H8	0.984197
O7	H11	0.960074
O9	H12	0.975355
O9	H10	1.318437
H10	O19	1.104757
O13	H14	0.972205
O15	H28	0.959557
O15	H16	0.972366
O17	H18	0.961398
O19	H20	0.987982
O19	H21	1.031019
O22	H24	0.988117
O22	H23	0.960857
O25	H27	0.998190
O25	H26	0.960770

Total SCF energy

	Value	Units
Total Energy	-686.92792772	Eh
Nuclear Repulsion	588.92698834	Eh
Electronic Energy	-1275.85491606	Eh
One Electron Energy	-2107.84810045	Eh
Two Electron Energy	831.99318439	Eh
Potential Energy	-1369.65511908	Eh
Kinetic Energy	682.72719136	Eh
Virial Ratio	2.00615288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83768	-0.56943	-1.40711
y	-0.34359	0.22389	-0.11970
z	0.07470	0.33596	0.41066
μ [Debye]			3.73819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92792772	Eh
Dispersion correction	-0.00986872	Eh
Final Single Point Energy	-686.86276357	Eh
Nuclear Repulsion	588.92698834	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF195_orca
O	-4.177105	2.853578	1.113306
H	-4.915586	3.248778	0.644901
H	-4.026784	3.394600	1.891443
H	1.280133	0.873479	1.026089
H	2.538538	-3.242419	0.080474
H	3.224823	-1.103432	-1.360084
O	-3.658609	0.235291	0.961767
H	-3.856868	1.197493	1.020962
O	0.418415	1.213957	0.669174
H	-0.529415	0.319403	0.868338
H	-4.224624	-0.209878	1.596742
H	0.549012	1.291931	-0.294248
O	2.283097	-2.331735	-0.083955
H	1.372713	-2.345922	-0.424809
O	2.686961	0.037401	1.353606
H	2.591536	-0.890623	1.079450
O	3.314824	-0.247984	-1.805751
H	3.834677	0.294334	-1.205810
O	-1.267239	-0.499757	0.939619
H	-1.097911	-1.088288	0.164334
H	-2.248004	-0.182235	0.956333
O	-0.275885	-1.740289	-1.217386
H	-0.738477	-2.292155	-1.853546
H	0.045983	-0.937245	-1.694771
O	0.838503	0.541755	-2.041692
H	0.668655	1.031527	-2.850614
H	1.810788	0.316088	-2.030802
H	3.052200	0.040551	2.240928

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	0.959582
O1	H2	0.959656
H4	O9	0.992911
H5	O13	0.960017
H6	O17	0.968768
O7	H8	0.984197
O7	H11	0.960074
O9	H12	0.975355
O9	H10	1.318437
H10	O19	1.104757
O13	H14	0.972205
O15	H28	0.959557
O15	H16	0.972366
O17	H18	0.961398
O19	H20	0.987982
O19	H21	1.031019
O22	H24	0.988117
O22	H23	0.960857
O25	H27	0.998190
O25	H26	0.960770

Total SCF energy

	Value	Units
Total Energy	-686.92792765	Eh
Nuclear Repulsion	588.92698834	Eh
Electronic Energy	-1275.85491600	Eh
One Electron Energy	-2107.84813736	Eh
Two Electron Energy	831.99322136	Eh
Potential Energy	-1369.65512159	Eh
Kinetic Energy	682.72719394	Eh
Virial Ratio	2.00615287

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83768	-0.56937	-1.40705
y	-0.34359	0.22388	-0.11972
z	0.07470	0.33594	0.41064
μ [Debye]			3.73804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92792765	Eh
Dispersion correction	-0.00986872	Eh
Final Single Point Energy	-686.8627635	Eh
Nuclear Repulsion	588.92698834	Eh

Report data

This HTML file

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

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