/6H2O/6Agua-solo/basicity/gas CONF87

Title:	/6H2O/6Agua-solo/basicity/gas CONF87_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498991
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13O6
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]

19
/6H2O/6Agua-solo/basicity/gas CONF87_orca
O	-0.109969	0.504334	-0.487559
H	-0.835418	-0.008144	0.057962
H	0.778237	0.592114	0.046111
H	4.669500	-1.178541	0.896915
H	-2.941562	-3.261526	-0.951962
H	-0.971143	3.121301	-2.081440
O	1.975418	0.677966	0.848730
H	2.281974	1.550970	1.106190
O	-1.879792	-0.653790	0.803180
H	-1.671242	-0.912745	1.704686
H	2.774794	0.157373	0.598879
H	-2.361372	-1.410482	0.391145
O	-3.196729	-2.735320	-0.191535
H	-4.153506	-2.785603	-0.130345
O	4.211993	-0.632183	0.254914
H	4.532111	-0.893585	-0.611214
O	-0.947183	2.865547	-1.155695
H	-1.720249	3.257009	-0.740834
H	-0.452785	1.406006	-0.759081

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	H2	1.042355
O1	H3	1.039913
O1	H19	1.002127
H4	O15	0.959158
H5	O13	0.959298
H6	O17	0.960723
O7	H8	0.960416
O7	H11	0.986126
O9	H10	0.960866
O9	H12	0.987054
O13	H14	0.960049
O15	H16	0.959679
O17	H18	0.960720

Total SCF energy

	Value	Units
Total Energy	-458.05323076	Eh
Nuclear Repulsion	269.55341516	Eh
Electronic Energy	-727.60664592	Eh
One Electron Energy	-1158.32530257	Eh
Two Electron Energy	430.71865665	Eh
Potential Energy	-913.37432504	Eh
Kinetic Energy	455.32109428	Eh
Virial Ratio	2.00600046

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15429	-0.07161	-0.22590
y	-0.34916	0.22220	-0.12696
z	-0.51877	-0.11867	-0.63745
μ [Debye]			1.74902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05323076	Eh
Dispersion correction	-0.00455143	Eh
Final Single Point Energy	-458.01918249	Eh
Nuclear Repulsion	269.55341516	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF87_orca
O	-0.110866	0.506819	-0.485978
H	-0.836417	-0.007945	0.058168
H	0.778552	0.593432	0.046953
H	4.671218	-1.179194	0.895236
H	-2.939735	-3.266332	-0.947882
H	-0.967965	3.124516	-2.082451
O	1.976204	0.676788	0.848992
H	2.282967	1.549564	1.106742
O	-1.880746	-0.655246	0.802699
H	-1.673556	-0.913311	1.704386
H	2.775032	0.155751	0.599144
H	-2.363341	-1.411243	0.391415
O	-3.198061	-2.734942	-0.191792
H	-4.154223	-2.790037	-0.131202
O	4.211164	-0.633058	0.254153
H	4.532895	-0.891790	-0.611602
O	-0.946456	2.868134	-1.156692
H	-1.720118	3.260381	-0.743658
H	-0.453483	1.408412	-0.757551

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	H2	1.042833
O1	H3	1.040472
O1	H19	1.002002
H4	O15	0.959636
H5	O13	0.959573
H6	O17	0.960846
O7	H8	0.960352
O7	H11	0.985916
O9	H10	0.960502
O9	H12	0.986704
O13	H14	0.959663
O15	H16	0.959158
O17	H18	0.960733

Total SCF energy

	Value	Units
Total Energy	-458.05323963	Eh
Nuclear Repulsion	269.51239056	Eh
Electronic Energy	-727.56563019	Eh
One Electron Energy	-1158.24719235	Eh
Two Electron Energy	430.68156217	Eh
Potential Energy	-913.37434040	Eh
Kinetic Energy	455.32110077	Eh
Virial Ratio	2.00600047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.14777	-0.07125	-0.21902
y	-0.35422	0.22246	-0.13176
z	-0.51704	-0.11801	-0.63504
μ [Debye]			1.73999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05323963	Eh
Dispersion correction	-0.00454943	Eh
Final Single Point Energy	-458.01919484	Eh
Nuclear Repulsion	269.51239056	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF87_orca
O	-0.112752	0.510633	-0.482306
H	-0.838380	-0.005299	0.060803
H	0.778154	0.595249	0.049214
H	4.673253	-1.180842	0.892340
H	-2.936966	-3.275115	-0.941361
H	-0.962142	3.129164	-2.083955
O	1.976720	0.675001	0.849072
H	2.283754	1.547273	1.108109
O	-1.882811	-0.656776	0.801477
H	-1.677910	-0.913409	1.704037
H	2.775144	0.153876	0.597958
H	-2.364767	-1.413120	0.390214
O	-3.199725	-2.737328	-0.191267
H	-4.155814	-2.796422	-0.133109
O	4.210692	-0.634615	0.253041
H	4.534781	-0.889109	-0.613139
O	-0.944742	2.872744	-1.158089
H	-1.719316	3.266743	-0.748408
H	-0.454132	1.412046	-0.755485

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	H2	1.042923
O1	H3	1.040859
O1	H19	1.001855
H4	O15	0.959703
H5	O13	0.959634
H6	O17	0.960876
O7	H8	0.960327
O7	H11	0.985957
O9	H10	0.960448
O9	H12	0.986648
O13	H14	0.959677
O15	H16	0.959202
O17	H18	0.960749

Total SCF energy

	Value	Units
Total Energy	-458.05323798	Eh
Nuclear Repulsion	269.42743731	Eh
Electronic Energy	-727.48067529	Eh
One Electron Energy	-1158.08355673	Eh
Two Electron Energy	430.60288144	Eh
Potential Energy	-913.37342124	Eh
Kinetic Energy	455.32018326	Eh
Virial Ratio	2.00600249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.13772	-0.07054	-0.20826
y	-0.35727	0.22285	-0.13441
z	-0.51841	-0.11632	-0.63473
μ [Debye]			1.73200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05323798	Eh
Dispersion correction	-0.00454611	Eh
Final Single Point Energy	-458.01920033	Eh
Nuclear Repulsion	269.42743731	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF87_orca
O	-0.115825	0.516847	-0.477374
H	-0.842570	-0.002957	0.060375
H	0.776041	0.597462	0.053684
H	4.675066	-1.183363	0.887485
H	-2.931870	-3.289536	-0.931372
H	-0.951776	3.135771	-2.086334
O	1.976463	0.672538	0.849291
H	2.284995	1.543600	1.110651
O	-1.885293	-0.658510	0.799730
H	-1.683353	-0.913455	1.703483
H	2.774074	0.149918	0.598107
H	-2.369064	-1.414142	0.389131
O	-3.200646	-2.743320	-0.189552
H	-4.156874	-2.805733	-0.135566
O	4.210358	-0.636397	0.250459
H	4.537146	-0.885023	-0.616583
O	-0.940921	2.880796	-1.159975
H	-1.717148	3.277671	-0.756169
H	-0.455804	1.418524	-0.750212

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	H2	1.042846
O1	H3	1.041127
O1	H19	1.001523
H4	O15	0.959650
H5	O13	0.959630
H6	O17	0.960870
O7	H8	0.960339
O7	H11	0.986108
O9	H10	0.960493
O9	H12	0.986715
O13	H14	0.959782
O15	H16	0.959358
O17	H18	0.960780

Total SCF energy

	Value	Units
Total Energy	-458.05322818	Eh
Nuclear Repulsion	269.28953429	Eh
Electronic Energy	-727.34276247	Eh
One Electron Energy	-1157.81543805	Eh
Two Electron Energy	430.47267558	Eh
Potential Energy	-913.37129857	Eh
Kinetic Energy	455.31807040	Eh
Virial Ratio	2.00600714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12928	-0.06889	-0.19817
y	-0.36326	0.22421	-0.13905
z	-0.52002	-0.11409	-0.63411
μ [Debye]			1.72524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05322818	Eh
Dispersion correction	-0.0045412	Eh
Final Single Point Energy	-458.01920604	Eh
Nuclear Repulsion	269.28953429	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF87_orca
O	-0.117868	0.519253	-0.474693
H	-0.844919	0.000709	0.063283
H	0.774576	0.598341	0.055481
H	4.674642	-1.184920	0.885156
H	-2.929653	-3.297875	-0.926608
H	-0.945346	3.138659	-2.086856
O	1.975856	0.671351	0.849373
H	2.284924	1.541629	1.112755
O	-1.888578	-0.658455	0.798404
H	-1.688157	-0.911856	1.702946
H	2.773244	0.149475	0.596136
H	-2.367184	-1.416873	0.387198
O	-3.200198	-2.747656	-0.188574
H	-4.156483	-2.809537	-0.136141
O	4.210080	-0.637337	0.248633
H	4.537786	-0.883484	-0.618705
O	-0.938492	2.884487	-1.160253
H	-1.715105	3.283678	-0.759554
H	-0.456151	1.421095	-0.748655

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	H2	1.042549
O1	H3	1.041055
O1	H19	1.001404
H4	O15	0.959597
H5	O13	0.959495
H6	O17	0.960856
O7	H8	0.960352
O7	H11	0.986058
O9	H10	0.960509
O9	H12	0.986586
O13	H14	0.959718
O15	H16	0.959299
O17	H18	0.960750

Total SCF energy

	Value	Units
Total Energy	-458.05322434	Eh
Nuclear Repulsion	269.23005237	Eh
Electronic Energy	-727.28327671	Eh
One Electron Energy	-1157.69651126	Eh
Two Electron Energy	430.41323455	Eh
Potential Energy	-913.37194245	Eh
Kinetic Energy	455.31871810	Eh
Virial Ratio	2.00600570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12059	-0.06912	-0.18971
y	-0.36246	0.22536	-0.13710
z	-0.52077	-0.11336	-0.63414
μ [Debye]			1.71814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05322434	Eh
Dispersion correction	-0.00453927	Eh
Final Single Point Energy	-458.01920979	Eh
Nuclear Repulsion	269.23005237	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF87_orca
O	-0.117868	0.519253	-0.474693
H	-0.844919	0.000709	0.063283
H	0.774576	0.598341	0.055481
H	4.674642	-1.184920	0.885156
H	-2.929653	-3.297875	-0.926608
H	-0.945346	3.138659	-2.086856
O	1.975856	0.671351	0.849373
H	2.284924	1.541629	1.112755
O	-1.888578	-0.658455	0.798404
H	-1.688157	-0.911856	1.702946
H	2.773244	0.149475	0.596136
H	-2.367184	-1.416873	0.387198
O	-3.200198	-2.747656	-0.188574
H	-4.156483	-2.809537	-0.136141
O	4.210080	-0.637337	0.248633
H	4.537786	-0.883484	-0.618705
O	-0.938492	2.884487	-1.160253
H	-1.715105	3.283678	-0.759554
H	-0.456151	1.421095	-0.748655

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	H2	1.042549
O1	H3	1.041055
O1	H19	1.001404
H4	O15	0.959597
H5	O13	0.959495
H6	O17	0.960856
O7	H8	0.960352
O7	H11	0.986058
O9	H10	0.960509
O9	H12	0.986586
O13	H14	0.959718
O15	H16	0.959299
O17	H18	0.960750

Total SCF energy

	Value	Units
Total Energy	-458.05322664	Eh
Nuclear Repulsion	269.23005237	Eh
Electronic Energy	-727.28327901	Eh
One Electron Energy	-1157.69663379	Eh
Two Electron Energy	430.41335478	Eh
Potential Energy	-913.37209344	Eh
Kinetic Energy	455.31886680	Eh
Virial Ratio	2.00600537

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12059	-0.06917	-0.18976
y	-0.36246	0.22538	-0.13708
z	-0.52077	-0.11335	-0.63412
μ [Debye]			1.71813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05322664	Eh
Dispersion correction	-0.00453927	Eh
Final Single Point Energy	-458.01921209	Eh
Nuclear Repulsion	269.23005237	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