/9H2O/9Agua-solo/basicity/gas CONF7

Title:	/9H2O/9Agua-solo/basicity/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497645
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 )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF7_orca
O	-0.688000	-0.115580	2.884542
H	-0.954867	-0.253106	3.797035
H	-0.979847	-0.899732	2.371581
H	1.518890	1.106306	0.767542
H	0.547900	0.259990	-2.663492
H	-2.381859	0.615492	-0.455150
O	-1.254253	-2.067664	1.083334
H	-0.386597	-2.232658	0.655964
O	1.032600	1.732816	0.091536
H	0.153045	1.981209	0.525826
H	-1.657779	-2.923690	1.249430
H	0.809682	1.149151	-0.734649
O	0.383002	0.101522	-1.702156
H	-0.599293	0.005280	-1.556087
O	1.974905	0.055808	1.701407
H	1.986852	-0.783843	1.213872
O	-2.103934	-0.168040	-0.939521
H	-2.077902	-0.883474	-0.286203
O	-1.243345	1.986119	1.266766
H	-1.545580	2.809293	1.659546
H	-1.174428	1.318038	1.983607
O	0.829776	0.503992	-4.295160
H	0.119335	0.513131	-4.940840
H	1.500023	1.110288	-4.619081
O	1.181516	-2.007307	-0.150447
H	1.681071	-2.738066	-0.524141
H	1.005227	-1.371389	-0.876187
H	1.289800	-0.047365	2.380498

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	0.981427
O1	H2	0.960612
H4	O9	1.042102
H5	O13	0.988165
H6	O17	0.962175
O7	H11	0.960834
O7	H8	0.981170
O9	H10	1.011891
O9	H12	1.035828
O13	H14	0.997749
O15	H16	0.971003
O15	H28	0.970143
O17	H18	0.969200
O19	H21	0.982315
O19	H20	0.960853
O22	H24	0.960078
O22	H23	0.960059
O25	H26	0.960839
O25	H27	0.980902

Total SCF energy

	Value	Units
Total Energy	-686.93862018	Eh
Nuclear Repulsion	624.11230952	Eh
Electronic Energy	-1311.05092969	Eh
One Electron Energy	-2177.20134579	Eh
Two Electron Energy	866.15041610	Eh
Potential Energy	-1369.61736487	Eh
Kinetic Energy	682.67874469	Eh
Virial Ratio	2.00623994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14431	0.47230	-0.67202
y	-1.08439	0.61253	-0.47186
z	0.06213	-0.18201	-0.11989
μ [Debye]			2.10927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93862018	Eh
Dispersion correction	-0.01094729	Eh
Final Single Point Energy	-686.86831637	Eh
Nuclear Repulsion	624.11230952	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF7_orca
O	-0.683542	-0.118809	2.884975
H	-0.953723	-0.253894	3.796945
H	-0.988731	-0.896457	2.369760
H	1.519075	1.106596	0.767306
H	0.546681	0.261842	-2.663029
H	-2.384225	0.616172	-0.455339
O	-1.253228	-2.068189	1.084913
H	-0.389591	-2.233457	0.649478
O	1.031751	1.733452	0.092523
H	0.152277	1.981174	0.527712
H	-1.657760	-2.923884	1.249819
H	0.808353	1.150399	-0.733778
O	0.381368	0.102672	-1.701570
H	-0.601026	0.005612	-1.555945
O	1.976327	0.056094	1.700535
H	1.988020	-0.783292	1.212316
O	-2.105859	-0.167435	-0.939534
H	-2.079910	-0.883245	-0.286464
O	-1.244689	1.983804	1.268645
H	-1.547539	2.807886	1.659672
H	-1.167499	1.320096	1.988639
O	0.831484	0.503421	-4.294324
H	0.124352	0.504873	-4.943382
H	1.500803	1.109049	-4.620493
O	1.181168	-2.006583	-0.150663
H	1.680602	-2.736625	-0.525641
H	1.008483	-1.367463	-0.874563
H	1.292522	-0.047296	2.380876

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	0.981490
O1	H2	0.960695
H4	O9	1.042001
H5	O13	0.988467
H6	O17	0.962275
O7	H11	0.960757
O7	H8	0.981217
O9	H10	1.012043
O9	H12	1.035679
O13	H14	0.997860
O15	H16	0.971115
O15	H28	0.970125
O17	H18	0.969308
O19	H21	0.982272
O19	H20	0.961109
O22	H24	0.959771
O22	H23	0.959851
O25	H26	0.960731
O25	H27	0.980982

Total SCF energy

	Value	Units
Total Energy	-686.93861360	Eh
Nuclear Repulsion	624.09431833	Eh
Electronic Energy	-1311.03293192	Eh
One Electron Energy	-2177.17116954	Eh
Two Electron Energy	866.13823762	Eh
Potential Energy	-1369.61583293	Eh
Kinetic Energy	682.67721933	Eh
Virial Ratio	2.00624218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15078	0.47320	-0.67759
y	-1.07606	0.61127	-0.46479
z	0.04876	-0.18058	-0.13182
μ [Debye]			2.11525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.9386136	Eh
Dispersion correction	-0.01094515	Eh
Final Single Point Energy	-686.86830891	Eh
Nuclear Repulsion	624.09431833	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF7_orca
O	-0.684378	-0.118376	2.884976
H	-0.952936	-0.255189	3.797159
H	-0.981526	-0.899514	2.370474
H	1.518952	1.106741	0.767811
H	0.546264	0.263148	-2.662607
H	-2.385643	0.616828	-0.455491
O	-1.254748	-2.067116	1.083003
H	-0.388487	-2.232306	0.652785
O	1.031539	1.734027	0.093470
H	0.152117	1.981761	0.528805
H	-1.658036	-2.923040	1.249677
H	0.807722	1.151487	-0.732977
O	0.380497	0.103990	-1.701150
H	-0.601990	0.006984	-1.555844
O	1.976819	0.055805	1.700072
H	1.988755	-0.783297	1.211329
O	-2.107320	-0.166490	-0.940197
H	-2.081960	-0.882886	-0.287798
O	-1.244973	1.984465	1.269764
H	-1.548079	2.807921	1.662013
H	-1.169822	1.319093	1.988345
O	0.833147	0.502480	-4.293772
H	0.128221	0.498087	-4.945222
H	1.501517	1.108323	-4.621307
O	1.180802	-2.005434	-0.151685
H	1.679914	-2.735455	-0.527086
H	1.006215	-1.367137	-0.875814
H	1.293363	-0.048377	2.380643

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	0.981420
O1	H2	0.960687
H4	O9	1.042015
H5	O13	0.988539
H6	O17	0.962284
O7	H11	0.960743
O7	H8	0.981215
O9	H10	1.012063
O9	H12	1.035597
O13	H14	0.997900
O15	H16	0.971136
O15	H28	0.970125
O17	H18	0.969273
O19	H21	0.982205
O19	H20	0.961152
O22	H24	0.959710
O22	H23	0.959858
O25	H26	0.960713
O25	H27	0.980952

Total SCF energy

	Value	Units
Total Energy	-686.93860827	Eh
Nuclear Repulsion	624.06808988	Eh
Electronic Energy	-1311.00669815	Eh
One Electron Energy	-2177.12070076	Eh
Two Electron Energy	866.11400261	Eh
Potential Energy	-1369.61626713	Eh
Kinetic Energy	682.67765886	Eh
Virial Ratio	2.00624152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14204	0.47187	-0.67017
y	-1.08872	0.61287	-0.47585
z	0.05137	-0.18133	-0.12996
μ [Debye]			2.11512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93860827	Eh
Dispersion correction	-0.01094383	Eh
Final Single Point Energy	-686.86831974	Eh
Nuclear Repulsion	624.06808988	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF7_orca
O	-0.681657	-0.119042	2.885698
H	-0.950223	-0.257156	3.797634
H	-0.978807	-0.899534	2.370016
H	1.518443	1.107708	0.769085
H	0.545582	0.264518	-2.661886
H	-2.388261	0.617713	-0.455952
O	-1.255241	-2.066449	1.082606
H	-0.389206	-2.230781	0.651671
O	1.030773	1.735353	0.095148
H	0.151397	1.982880	0.530521
H	-1.657629	-2.922782	1.249543
H	0.806677	1.153394	-0.731535
O	0.378636	0.106515	-1.700565
H	-0.604023	0.010637	-1.555869
O	1.978477	0.055614	1.698842
H	1.989595	-0.783006	1.209337
O	-2.109719	-0.165206	-0.941055
H	-2.083759	-0.881638	-0.288883
O	-1.244883	1.985308	1.272655
H	-1.548423	2.807091	1.667789
H	-1.174405	1.315615	1.987750
O	0.837098	0.498597	-4.293272
H	0.134938	0.485756	-4.947792
H	1.503045	1.106934	-4.621611
O	1.180736	-2.003159	-0.153218
H	1.679065	-2.733005	-0.530125
H	1.001735	-1.366080	-0.877379
H	1.295985	-0.049265	2.380214

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	0.981526
O1	H2	0.960641
H4	O9	1.042090
H5	O13	0.988420
H6	O17	0.962223
O7	H11	0.960776
O7	H8	0.981186
O9	H10	1.011989
O9	H12	1.035519
O13	H14	0.997872
O15	H16	0.971093
O15	H28	0.970084
O17	H18	0.969163
O19	H21	0.982251
O19	H20	0.961038
O22	H24	0.959878
O22	H23	0.959995
O25	H26	0.960763
O25	H27	0.980979

Total SCF energy

	Value	Units
Total Energy	-686.93858662	Eh
Nuclear Repulsion	624.01373831	Eh
Electronic Energy	-1310.95232493	Eh
One Electron Energy	-2177.01116869	Eh
Two Electron Energy	866.05884376	Eh
Potential Energy	-1369.61610994	Eh
Kinetic Energy	682.67752332	Eh
Virial Ratio	2.00624169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14934	0.47334	-0.67600
y	-1.09947	0.61447	-0.48500
z	0.04530	-0.18047	-0.13517
μ [Debye]			2.14247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93858662	Eh
Dispersion correction	-0.01094207	Eh
Final Single Point Energy	-686.86832273	Eh
Nuclear Repulsion	624.01373831	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF7_orca
O	-0.681657	-0.119042	2.885698
H	-0.950223	-0.257156	3.797634
H	-0.978807	-0.899534	2.370016
H	1.518443	1.107708	0.769085
H	0.545582	0.264518	-2.661886
H	-2.388261	0.617713	-0.455952
O	-1.255241	-2.066449	1.082606
H	-0.389206	-2.230781	0.651671
O	1.030773	1.735353	0.095148
H	0.151397	1.982880	0.530521
H	-1.657629	-2.922782	1.249543
H	0.806677	1.153394	-0.731535
O	0.378636	0.106515	-1.700565
H	-0.604023	0.010637	-1.555869
O	1.978477	0.055614	1.698842
H	1.989595	-0.783006	1.209337
O	-2.109719	-0.165206	-0.941055
H	-2.083759	-0.881638	-0.288883
O	-1.244883	1.985308	1.272655
H	-1.548423	2.807091	1.667789
H	-1.174405	1.315615	1.987750
O	0.837098	0.498597	-4.293272
H	0.134938	0.485756	-4.947792
H	1.503045	1.106934	-4.621611
O	1.180736	-2.003159	-0.153218
H	1.679065	-2.733005	-0.530125
H	1.001735	-1.366080	-0.877379
H	1.295985	-0.049265	2.380214

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	0.981526
O1	H2	0.960641
H4	O9	1.042090
H5	O13	0.988420
H6	O17	0.962223
O7	H11	0.960776
O7	H8	0.981186
O9	H10	1.011989
O9	H12	1.035519
O13	H14	0.997872
O15	H16	0.971093
O15	H28	0.970084
O17	H18	0.969163
O19	H21	0.982251
O19	H20	0.961038
O22	H24	0.959878
O22	H23	0.959995
O25	H26	0.960763
O25	H27	0.980979

Total SCF energy

	Value	Units
Total Energy	-686.93858492	Eh
Nuclear Repulsion	624.01373831	Eh
Electronic Energy	-1310.95232323	Eh
One Electron Energy	-2177.01117295	Eh
Two Electron Energy	866.05884972	Eh
Potential Energy	-1369.61600039	Eh
Kinetic Energy	682.67741548	Eh
Virial Ratio	2.00624185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14934	0.47342	-0.67592
y	-1.09947	0.61456	-0.48491
z	0.04530	-0.18040	-0.13510
μ [Debye]			2.14214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.93858492	Eh
Dispersion correction	-0.01094207	Eh
Final Single Point Energy	-686.86832103	Eh
Nuclear Repulsion	624.01373831	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