/6H2O/6Agua-solo/basicity/gas CONF93

Title:	/6H2O/6Agua-solo/basicity/gas CONF93_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499003
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF93_orca
O	0.354695	-0.682701	-0.918296
H	-0.085286	-0.011235	-0.034965
H	-0.198353	-1.479365	-1.124797
H	1.210070	2.270267	2.999323
H	-1.359105	-2.972365	-2.388795
H	-3.450463	2.055933	0.653788
O	2.874935	-1.388804	-0.541790
H	3.481578	-1.293514	-1.279099
O	-0.558566	0.658459	0.832041
H	-1.357850	1.169690	0.541714
H	3.095725	-2.221356	-0.117451
H	0.075484	1.277434	1.274480
O	-1.050414	-2.843845	-1.488803
H	-1.721371	-3.218197	-0.913582
O	1.061670	2.353004	2.053135
H	1.849189	2.752660	1.679733
O	-2.718261	1.949319	0.041120
H	-2.676812	2.754143	-0.480773
H	1.293284	-0.970784	-0.781988

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	1.193618
O1	H19	0.991222
O1	H3	0.991553
H2	O9	1.193392
H4	O15	0.961322
H5	O13	0.960101
H6	O17	0.960650
O7	H11	0.960185
O7	H8	0.959542
O9	H10	0.992221
O9	H12	0.990405
O13	H14	0.959793
O15	H16	0.958822
O17	H18	0.960121

Total SCF energy

	Value	Units
Total Energy	-458.05159424	Eh
Nuclear Repulsion	277.29932115	Eh
Electronic Energy	-735.35091539	Eh
One Electron Energy	-1173.84990874	Eh
Two Electron Energy	438.49899335	Eh
Potential Energy	-913.38013857	Eh
Kinetic Energy	455.32854433	Eh
Virial Ratio	2.00598041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19295	-0.03125	0.16169
y	0.01227	-0.00439	0.00787
z	0.06312	-0.01200	0.05112
μ [Debye]			0.43151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05159424	Eh
Dispersion correction	-0.00465908	Eh
Final Single Point Energy	-458.01811035	Eh
Nuclear Repulsion	277.29932115	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF93_orca
O	0.353734	-0.684124	-0.918408
H	-0.085647	-0.004663	-0.041059
H	-0.198875	-1.482424	-1.119595
H	1.209916	2.273158	2.999574
H	-1.361353	-2.973248	-2.389288
H	-3.450388	2.055206	0.651228
O	2.874197	-1.387943	-0.541292
H	3.480497	-1.291103	-1.279826
O	-0.557798	0.658258	0.831164
H	-1.357970	1.170493	0.544532
H	3.096527	-2.221060	-0.118495
H	0.076644	1.274694	1.276843
O	-1.050269	-2.844442	-1.490031
H	-1.720117	-3.218640	-0.913110
O	1.062129	2.351626	2.054233
H	1.851908	2.749358	1.681806
O	-2.717272	1.949637	0.040094
H	-2.678794	2.754111	-0.482352
H	1.293066	-0.970147	-0.781012

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	1.193509
O1	H19	0.991479
O1	H3	0.991532
H2	O9	1.192964
H4	O15	0.960035
H5	O13	0.960223
H6	O17	0.960254
O7	H11	0.960350
O7	H8	0.960422
O9	H10	0.992380
O9	H12	0.990525
O13	H14	0.959978
O15	H16	0.959502
O17	H18	0.960005

Total SCF energy

	Value	Units
Total Energy	-458.05161338	Eh
Nuclear Repulsion	277.31176366	Eh
Electronic Energy	-735.36337704	Eh
One Electron Energy	-1173.87682428	Eh
Two Electron Energy	438.51344724	Eh
Potential Energy	-913.38056630	Eh
Kinetic Energy	455.32895292	Eh
Virial Ratio	2.00597955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19120	-0.03161	0.15959
y	0.01859	-0.00506	0.01353
z	0.06743	-0.01176	0.05567
μ [Debye]			0.43100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05161338	Eh
Dispersion correction	-0.00465888	Eh
Final Single Point Energy	-458.01812692	Eh
Nuclear Repulsion	277.31176366	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF93_orca
O	0.351143	-0.684518	-0.915761
H	-0.091627	-0.014249	-0.033608
H	-0.198865	-1.482738	-1.124502
H	1.209817	2.277238	3.001133
H	-1.364832	-2.975870	-2.388869
H	-3.450600	2.053919	0.647276
O	2.872499	-1.385312	-0.540743
H	3.477799	-1.286212	-1.281075
O	-0.558040	0.660360	0.832111
H	-1.355514	1.174723	0.541429
H	3.097059	-2.219533	-0.120775
H	0.079940	1.275108	1.275251
O	-1.048475	-2.845679	-1.491447
H	-1.715994	-3.218345	-0.910462
O	1.064929	2.349203	2.056148
H	1.859029	2.743156	1.686838
O	-2.716451	1.950698	0.037626
H	-2.683560	2.754872	-0.485525
H	1.291834	-0.968076	-0.779988

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	1.193105
O1	H19	0.991836
O1	H3	0.991583
H2	O9	1.192522
H4	O15	0.958733
H5	O13	0.960415
H6	O17	0.959845
O7	H11	0.960586
O7	H8	0.961405
O9	H10	0.992487
O9	H12	0.990609
O13	H14	0.960211
O15	H16	0.960304
O17	H18	0.959929

Total SCF energy

	Value	Units
Total Energy	-458.05161748	Eh
Nuclear Repulsion	277.32738274	Eh
Electronic Energy	-735.37900022	Eh
One Electron Energy	-1173.90964188	Eh
Two Electron Energy	438.53064166	Eh
Potential Energy	-913.37938778	Eh
Kinetic Energy	455.32777030	Eh
Virial Ratio	2.00598217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.18886	-0.03122	0.15764
y	0.01404	-0.00600	0.00804
z	0.06179	-0.01171	0.05009
μ [Debye]			0.42092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05161748	Eh
Dispersion correction	-0.00465851	Eh
Final Single Point Energy	-458.01812837	Eh
Nuclear Repulsion	277.32738274	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF93_orca
O	0.351287	-0.684905	-0.915793
H	-0.090572	-0.011534	-0.035327
H	-0.199469	-1.482706	-1.124437
H	1.209037	2.277859	3.002342
H	-1.365209	-2.975876	-2.388262
H	-3.451113	2.053690	0.646608
O	2.872596	-1.384363	-0.541091
H	3.477187	-1.285121	-1.281312
O	-0.558255	0.660417	0.831879
H	-1.355486	1.175154	0.541533
H	3.097253	-2.218717	-0.121619
H	0.079268	1.274575	1.276352
O	-1.048609	-2.846211	-1.490921
H	-1.715734	-3.219350	-0.909987
O	1.066003	2.348438	2.056100
H	1.860586	2.741001	1.687294
O	-2.716556	1.950788	0.036976
H	-2.683523	2.754935	-0.486367
H	1.291390	-0.969328	-0.778902

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	1.193268
O1	H19	0.991680
O1	H3	0.991641
H2	O9	1.192599
H4	O15	0.959591
H5	O13	0.960349
H6	O17	0.960111
O7	H11	0.960507
O7	H8	0.960888
O9	H10	0.992387
O9	H12	0.990546
O13	H14	0.960090
O15	H16	0.959940
O17	H18	0.960016

Total SCF energy

	Value	Units
Total Energy	-458.05163804	Eh
Nuclear Repulsion	277.32211123	Eh
Electronic Energy	-735.37374927	Eh
One Electron Energy	-1173.90021037	Eh
Two Electron Energy	438.52646110	Eh
Potential Energy	-913.38026132	Eh
Kinetic Energy	455.32862328	Eh
Virial Ratio	2.00598033

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.18660	-0.03148	0.15512
y	0.01558	-0.00612	0.00947
z	0.06385	-0.01159	0.05227
μ [Debye]			0.41677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05163804	Eh
Dispersion correction	-0.00465833	Eh
Final Single Point Energy	-458.01814984	Eh
Nuclear Repulsion	277.32211123	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF93_orca
O	0.349281	-0.685829	-0.915171
H	-0.089792	-0.009033	-0.035528
H	-0.200418	-1.485199	-1.120437
H	1.212160	2.272228	3.004402
H	-1.365335	-2.977569	-2.387686
H	-3.451368	2.053699	0.644223
O	2.871733	-1.381628	-0.541925
H	3.476745	-1.281762	-1.280813
O	-0.558361	0.661583	0.832492
H	-1.356010	1.175573	0.542314
H	3.096545	-2.215651	-0.122187
H	0.078942	1.276724	1.275572
O	-1.048952	-2.848086	-1.490375
H	-1.716134	-3.220892	-0.909564
O	1.068061	2.347564	2.057777
H	1.862311	2.739338	1.688747
O	-2.716717	1.950826	0.034181
H	-2.683039	2.754855	-0.489496
H	1.290376	-0.967995	-0.781412

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	1.193570
O1	H19	0.991549
O1	H3	0.991613
H2	O9	1.192787
H4	O15	0.960489
H5	O13	0.960224
H6	O17	0.960441
O7	H11	0.960372
O7	H8	0.960192
O9	H10	0.992287
O9	H12	0.990391
O13	H14	0.959926
O15	H16	0.959429
O17	H18	0.960122

Total SCF energy

	Value	Units
Total Energy	-458.05161946	Eh
Nuclear Repulsion	277.30287266	Eh
Electronic Energy	-735.35449211	Eh
One Electron Energy	-1173.86040698	Eh
Two Electron Energy	438.50591487	Eh
Potential Energy	-913.38008533	Eh
Kinetic Energy	455.32846588	Eh
Virial Ratio	2.00598064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19027	-0.03187	0.15840
y	0.01489	-0.00630	0.00859
z	0.06434	-0.01206	0.05227
μ [Debye]			0.42453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05161946	Eh
Dispersion correction	-0.00465778	Eh
Final Single Point Energy	-458.01813565	Eh
Nuclear Repulsion	277.30287266	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF93_orca
O	0.347725	-0.686312	-0.914204
H	-0.091189	-0.008233	-0.035488
H	-0.201865	-1.485577	-1.120369
H	1.212276	2.271649	3.006166
H	-1.366718	-2.979136	-2.386291
H	-3.452214	2.053460	0.640325
O	2.871057	-1.378451	-0.542703
H	3.475323	-1.276850	-1.282146
O	-0.559033	0.662612	0.832571
H	-1.355219	1.178344	0.541572
H	3.097229	-2.212828	-0.124338
H	0.079073	1.275547	1.277645
O	-1.048556	-2.849746	-1.489554
H	-1.714399	-3.223123	-0.907510
O	1.070965	2.345127	2.059121
H	1.867677	2.733601	1.691552
O	-2.716391	1.951820	0.031585
H	-2.684456	2.755167	-0.493222
H	1.288695	-0.968329	-0.779544

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	1.193557
O1	H19	0.991510
O1	H3	0.991654
H2	O9	1.192660
H4	O15	0.960345
H5	O13	0.960264
H6	O17	0.960380
O7	H11	0.960400
O7	H8	0.960331
O9	H10	0.992256
O9	H12	0.990434
O13	H14	0.959965
O15	H16	0.959567
O17	H18	0.960109

Total SCF energy

	Value	Units
Total Energy	-458.05162017	Eh
Nuclear Repulsion	277.29864054	Eh
Electronic Energy	-735.35026071	Eh
One Electron Energy	-1173.85325040	Eh
Two Electron Energy	438.50298969	Eh
Potential Energy	-913.37988688	Eh
Kinetic Energy	455.32826671	Eh
Virial Ratio	2.00598108

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.18834	-0.03203	0.15631
y	0.01326	-0.00637	0.00690
z	0.06481	-0.01219	0.05262
μ [Debye]			0.41959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05162017	Eh
Dispersion correction	-0.00465729	Eh
Final Single Point Energy	-458.01813787	Eh
Nuclear Repulsion	277.29864054	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF93_orca
O	0.347725	-0.686312	-0.914204
H	-0.091189	-0.008233	-0.035488
H	-0.201865	-1.485577	-1.120369
H	1.212276	2.271649	3.006166
H	-1.366718	-2.979136	-2.386291
H	-3.452214	2.053460	0.640325
O	2.871057	-1.378451	-0.542703
H	3.475323	-1.276850	-1.282146
O	-0.559033	0.662612	0.832571
H	-1.355219	1.178344	0.541572
H	3.097229	-2.212828	-0.124338
H	0.079073	1.275547	1.277645
O	-1.048556	-2.849746	-1.489554
H	-1.714399	-3.223123	-0.907510
O	1.070965	2.345127	2.059121
H	1.867677	2.733601	1.691552
O	-2.716391	1.951820	0.031585
H	-2.684456	2.755167	-0.493222
H	1.288695	-0.968329	-0.779544

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	1.193557
O1	H19	0.991510
O1	H3	0.991654
H2	O9	1.192660
H4	O15	0.960345
H5	O13	0.960264
H6	O17	0.960380
O7	H11	0.960400
O7	H8	0.960331
O9	H10	0.992256
O9	H12	0.990434
O13	H14	0.959965
O15	H16	0.959567
O17	H18	0.960109

Total SCF energy

	Value	Units
Total Energy	-458.05161882	Eh
Nuclear Repulsion	277.29864054	Eh
Electronic Energy	-735.35025936	Eh
One Electron Energy	-1173.85315824	Eh
Two Electron Energy	438.50289888	Eh
Potential Energy	-913.37980193	Eh
Kinetic Energy	455.32818311	Eh
Virial Ratio	2.00598126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.18834	-0.03201	0.15633
y	0.01326	-0.00635	0.00691
z	0.06481	-0.01220	0.05261
μ [Debye]			0.41961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05161882	Eh
Dispersion correction	-0.00465729	Eh
Final Single Point Energy	-458.01813652	Eh
Nuclear Repulsion	277.29864054	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges