/6H2O/6Agua-solo/acidity/gas CONF19

Title:	/6H2O/6Agua-solo/acidity/gas CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498822
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.275463	0.244093	-1.335537
H	0.794756	1.138664	-0.516036
H	-0.420788	0.378155	-2.273072
H	-1.347532	1.467917	-0.583296
H	0.556476	-1.164624	-1.232725
H	1.423072	-1.320420	0.829101
O	-1.558122	-1.069368	0.720406
H	-1.268278	-0.662650	-0.122781
O	1.255828	1.676038	0.196006
H	0.508327	2.147502	0.575668
H	-0.762817	-0.985979	1.263142
H	1.377057	0.125787	1.272175
O	0.946111	-2.064025	-1.017275
H	0.187703	-2.509848	-0.631467
O	-1.889452	1.996995	0.044377
H	-2.142533	1.314079	0.671311
O	1.324849	-0.781289	1.628490

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	0.958156
H2	O9	1.004172
H4	O15	0.983654
H5	O13	1.003572
H6	O17	0.969192
O7	H11	0.966450
O7	H8	0.979997
O9	H10	0.961862
H12	O17	0.975947
O13	H14	0.960619
O15	H16	0.960974

Total SCF energy

	Value	Units
Total Energy	-457.11892699	Eh
Nuclear Repulsion	294.70936456	Eh
Electronic Energy	-751.82829155	Eh
One Electron Energy	-1228.18292811	Eh
Two Electron Energy	476.35463656	Eh
Potential Energy	-911.59441655	Eh
Kinetic Energy	454.47548957	Eh
Virial Ratio	2.00581646

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61735	0.28397	-0.33338
y	-0.06377	-0.03221	-0.09598
z	-0.99270	0.53969	-0.45300
μ [Debye]			1.45031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11892699	Eh
Dispersion correction	-0.00634439	Eh
Final Single Point Energy	-457.0746369	Eh
Nuclear Repulsion	294.70936456	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.274553	0.240110	-1.335409
H	0.785449	1.159304	-0.529670
H	-0.420780	0.373614	-2.272835
H	-1.357246	1.460432	-0.589962
H	0.572822	-1.157192	-1.215633
H	1.418229	-1.319911	0.826941
O	-1.564690	-1.058788	0.724929
H	-1.272255	-0.662185	-0.122230
O	1.254645	1.666922	0.199130
H	0.516331	2.154409	0.577279
H	-0.758366	-1.002212	1.257182
H	1.382246	0.124468	1.276957
O	0.943585	-2.071810	-1.029246
H	0.185931	-2.504248	-0.626912
O	-1.878206	1.997767	0.049628
H	-2.148198	1.314050	0.669411
O	1.324252	-0.783702	1.628926

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	0.958109
H2	O9	1.004475
H4	O15	0.984481
H5	O13	1.004356
H6	O17	0.969294
O7	H11	0.967808
O7	H8	0.980046
O9	H10	0.962158
H12	O17	0.975714
O13	H14	0.960685
O15	H16	0.961507

Total SCF energy

	Value	Units
Total Energy	-457.11884600	Eh
Nuclear Repulsion	294.69256601	Eh
Electronic Energy	-751.81141201	Eh
One Electron Energy	-1228.16594230	Eh
Two Electron Energy	476.35453028	Eh
Potential Energy	-911.58808303	Eh
Kinetic Energy	454.46923703	Eh
Virial Ratio	2.00583012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62040	0.28355	-0.33685
y	-0.03533	-0.02948	-0.06482
z	-0.99624	0.54692	-0.44932
μ [Debye]			1.43687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.118846	Eh
Dispersion correction	-0.0063403	Eh
Final Single Point Energy	-457.07454533	Eh
Nuclear Repulsion	294.69256601	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.274540	0.242041	-1.335250
H	0.790751	1.148044	-0.522082
H	-0.419761	0.376319	-2.272721
H	-1.349915	1.465621	-0.585628
H	0.560834	-1.162886	-1.228093
H	1.421802	-1.319311	0.828155
O	-1.561034	-1.068814	0.721276
H	-1.274177	-0.657953	-0.120923
O	1.256496	1.671778	0.196771
H	0.513479	2.149983	0.577098
H	-0.760847	-0.993579	1.259609
H	1.379073	0.125844	1.275040
O	0.945710	-2.065934	-1.019932
H	0.187961	-2.508735	-0.629944
O	-1.889475	1.996127	0.043590
H	-2.141910	1.314460	0.672684
O	1.324748	-0.781978	1.628837

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	0.958108
H2	O9	1.003975
H4	O15	0.984112
H5	O13	1.003472
H6	O17	0.969143
O7	H11	0.967348
O7	H8	0.979996
O9	H10	0.961979
H12	O17	0.975840
O13	H14	0.960389
O15	H16	0.961329

Total SCF energy

	Value	Units
Total Energy	-457.11891711	Eh
Nuclear Repulsion	294.66751593	Eh
Electronic Energy	-751.78643305	Eh
One Electron Energy	-1228.10407903	Eh
Two Electron Energy	476.31764598	Eh
Potential Energy	-911.59248218	Eh
Kinetic Energy	454.47356506	Eh
Virial Ratio	2.00582070

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61295	0.28330	-0.32966
y	-0.04181	-0.03424	-0.07605
z	-0.98990	0.54050	-0.44939
μ [Debye]			1.42978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11891711	Eh
Dispersion correction	-0.00634113	Eh
Final Single Point Energy	-457.07466647	Eh
Nuclear Repulsion	294.66751593	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.275349	0.245124	-1.335162
H	0.796912	1.135084	-0.513721
H	-0.418635	0.380641	-2.272762
H	-1.356215	1.462817	-0.588302
H	0.559330	-1.160929	-1.227450
H	1.422020	-1.319292	0.828502
O	-1.564447	-1.059184	0.725424
H	-1.269730	-0.669778	-0.124346
O	1.258611	1.677305	0.194161
H	0.510975	2.147987	0.574611
H	-0.759643	-0.996408	1.259105
H	1.378650	0.126891	1.271747
O	0.945246	-2.063967	-1.020035
H	0.188173	-2.507782	-0.629838
O	-1.884326	1.997554	0.047228
H	-2.146647	1.315073	0.671475
O	1.324269	-0.780109	1.627852

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	0.958118
H2	O9	1.004125
H4	O15	0.984248
H5	O13	1.003708
H6	O17	0.969141
O7	H11	0.967712
O7	H8	0.980104
O9	H10	0.961896
H12	O17	0.975919
O13	H14	0.960409
O15	H16	0.961393

Total SCF energy

	Value	Units
Total Energy	-457.11890374	Eh
Nuclear Repulsion	294.67943501	Eh
Electronic Energy	-751.79833875	Eh
One Electron Energy	-1228.12619314	Eh
Two Electron Energy	476.32785439	Eh
Potential Energy	-911.58959836	Eh
Kinetic Energy	454.47069462	Eh
Virial Ratio	2.00582702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61795	0.28340	-0.33455
y	-0.09776	-0.02439	-0.12216
z	-0.99984	0.54376	-0.45608
μ [Debye]			1.47085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11890374	Eh
Dispersion correction	-0.00634305	Eh
Final Single Point Energy	-457.07461731	Eh
Nuclear Repulsion	294.67943501	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.275092	0.243579	-1.335253
H	0.793744	1.141837	-0.518226
H	-0.418563	0.378878	-2.272848
H	-1.353330	1.463798	-0.587029
H	0.560751	-1.160946	-1.226358
H	1.422289	-1.319303	0.827774
O	-1.562557	-1.065463	0.723697
H	-1.272776	-0.664832	-0.122303
O	1.257981	1.674055	0.195450
H	0.513216	2.149813	0.575321
H	-0.760378	-0.993449	1.259830
H	1.378677	0.126103	1.273510
O	0.945300	-2.064964	-1.020492
H	0.187965	-2.508101	-0.630049
O	-1.886723	1.996740	0.045529
H	-2.144930	1.314766	0.672008
O	1.323619	-0.781483	1.627928

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	0.958110
H2	O9	1.004045
H4	O15	0.984208
H5	O13	1.003747
H6	O17	0.969140
O7	H11	0.967531
O7	H8	0.979895
O9	H10	0.961937
H12	O17	0.975887
O13	H14	0.960402
O15	H16	0.961372

Total SCF energy

	Value	Units
Total Energy	-457.11892690	Eh
Nuclear Repulsion	294.67121818	Eh
Electronic Energy	-751.79014507	Eh
One Electron Energy	-1228.11139281	Eh
Two Electron Energy	476.32124774	Eh
Potential Energy	-911.59121499	Eh
Kinetic Energy	454.47228810	Eh
Virial Ratio	2.00582354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61444	0.28293	-0.33150
y	-0.06381	-0.03062	-0.09443
z	-0.99362	0.54241	-0.45121
μ [Debye]			1.44324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1189269	Eh
Dispersion correction	-0.00634192	Eh
Final Single Point Energy	-457.07466455	Eh
Nuclear Repulsion	294.67121818	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.274067	0.242444	-1.334926
H	0.790444	1.150117	-0.523674
H	-0.417361	0.378177	-2.272496
H	-1.349005	1.464581	-0.584886
H	0.557708	-1.163169	-1.230472
H	1.419412	-1.319479	0.828451
O	-1.563632	-1.066304	0.724250
H	-1.275583	-0.661706	-0.120367
O	1.257991	1.671353	0.196161
H	0.516389	2.151863	0.576482
H	-0.759783	-0.997781	1.258750
H	1.378814	0.125974	1.274635
O	0.946720	-2.063642	-1.018132
H	0.189898	-2.509685	-0.630066
O	-1.890165	1.995372	0.042998
H	-2.143146	1.314466	0.672739
O	1.324560	-0.781552	1.629044

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	0.958120
H2	O9	1.004216
H4	O15	0.984292
H5	O13	1.003629
H6	O17	0.969181
O7	H11	0.967760
O7	H8	0.979821
O9	H10	0.962033
H12	O17	0.975783
O13	H14	0.960380
O15	H16	0.961356

Total SCF energy

	Value	Units
Total Energy	-457.11889871	Eh
Nuclear Repulsion	294.65654225	Eh
Electronic Energy	-751.77544096	Eh
One Electron Energy	-1228.08677352	Eh
Two Electron Energy	476.31133256	Eh
Potential Energy	-911.59207141	Eh
Kinetic Energy	454.47317270	Eh
Virial Ratio	2.00582152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61177	0.28371	-0.32806
y	-0.05240	-0.03372	-0.08613
z	-0.99966	0.54238	-0.45729
μ [Debye]			1.44716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11889871	Eh
Dispersion correction	-0.0063391	Eh
Final Single Point Energy	-457.07466057	Eh
Nuclear Repulsion	294.65654225	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.274577	0.242203	-1.335298
H	0.791690	1.145799	-0.521550
H	-0.416495	0.378670	-2.272991
H	-1.350822	1.463184	-0.585908
H	0.562150	-1.159787	-1.224486
H	1.420542	-1.319013	0.826863
O	-1.561258	-1.073424	0.723090
H	-1.278405	-0.658402	-0.118182
O	1.258554	1.672523	0.194723
H	0.515868	2.150732	0.575677
H	-0.760832	-0.992415	1.260580
H	1.378366	0.125981	1.274190
O	0.945640	-2.065050	-1.021160
H	0.188394	-2.508459	-0.630902
O	-1.889043	1.995439	0.043261
H	-2.143296	1.314929	0.672908
O	1.322719	-0.781881	1.627673

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	0.958140
H2	O9	1.004215
H4	O15	0.984292
H5	O13	1.003946
H6	O17	0.969215
O7	H11	0.967543
O7	H8	0.979790
O9	H10	0.961973
H12	O17	0.975838
O13	H14	0.960382
O15	H16	0.961350

Total SCF energy

	Value	Units
Total Energy	-457.11888565	Eh
Nuclear Repulsion	294.63637163	Eh
Electronic Energy	-751.75525729	Eh
One Electron Energy	-1228.03840526	Eh
Two Electron Energy	476.28314797	Eh
Potential Energy	-911.59052249	Eh
Kinetic Energy	454.47163684	Eh
Virial Ratio	2.00582489

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61326	0.28181	-0.33145
y	-0.03369	-0.03667	-0.07036
z	-0.98275	0.53936	-0.44339
μ [Debye]			1.41841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11888565	Eh
Dispersion correction	-0.00634089	Eh
Final Single Point Energy	-457.07466359	Eh
Nuclear Repulsion	294.63637163	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.274736	0.243655	-1.334860
H	0.793252	1.143903	-0.519943
H	-0.416933	0.380141	-2.272471
H	-1.352368	1.463178	-0.586670
H	0.560197	-1.160235	-1.225947
H	1.422723	-1.319081	0.826752
O	-1.562547	-1.067725	0.725089
H	-1.274187	-0.667074	-0.121060
O	1.258736	1.673170	0.195233
H	0.515349	2.151426	0.574603
H	-0.760758	-0.992162	1.261175
H	1.379117	0.125832	1.273812
O	0.945669	-2.063868	-1.019360
H	0.187992	-2.508819	-0.631679
O	-1.888146	1.995797	0.044189
H	-2.144110	1.314887	0.672658
O	1.319944	-0.781994	1.626969

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	0.958104
H2	O9	1.004129
H4	O15	0.984238
H5	O13	1.003902
H6	O17	0.969213
O7	H11	0.967452
O7	H8	0.979613
O9	H10	0.961912
H12	O17	0.975894
O13	H14	0.960392
O15	H16	0.961316

Total SCF energy

	Value	Units
Total Energy	-457.11893892	Eh
Nuclear Repulsion	294.70357829	Eh
Electronic Energy	-751.82251721	Eh
One Electron Energy	-1228.18335368	Eh
Two Electron Energy	476.36083647	Eh
Potential Energy	-911.59272014	Eh
Kinetic Energy	454.47378122	Eh
Virial Ratio	2.00582026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60585	0.28201	-0.32384
y	-0.05565	-0.03417	-0.08982
z	-0.99458	0.54345	-0.45113
μ [Debye]			1.42987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11893892	Eh
Dispersion correction	-0.0063416	Eh
Final Single Point Energy	-457.07466774	Eh
Nuclear Repulsion	294.70357829	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF19_orca
O	-0.274736	0.243655	-1.334860
H	0.793252	1.143903	-0.519943
H	-0.416933	0.380141	-2.272471
H	-1.352368	1.463178	-0.586670
H	0.560197	-1.160235	-1.225947
H	1.422723	-1.319081	0.826752
O	-1.562547	-1.067725	0.725089
H	-1.274187	-0.667074	-0.121060
O	1.258736	1.673170	0.195233
H	0.515349	2.151426	0.574603
H	-0.760758	-0.992162	1.261175
H	1.379117	0.125832	1.273812
O	0.945669	-2.063868	-1.019360
H	0.187992	-2.508819	-0.631679
O	-1.888146	1.995797	0.044189
H	-2.144110	1.314887	0.672658
O	1.319944	-0.781994	1.626969

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	0.958104
H2	O9	1.004129
H4	O15	0.984238
H5	O13	1.003902
H6	O17	0.969213
O7	H11	0.967452
O7	H8	0.979613
O9	H10	0.961912
H12	O17	0.975894
O13	H14	0.960392
O15	H16	0.961316

Total SCF energy

	Value	Units
Total Energy	-457.11892133	Eh
Nuclear Repulsion	294.70357829	Eh
Electronic Energy	-751.82249963	Eh
One Electron Energy	-1228.18255520	Eh
Two Electron Energy	476.36005557	Eh
Potential Energy	-911.59155408	Eh
Kinetic Energy	454.47263275	Eh
Virial Ratio	2.00582277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60585	0.28202	-0.32383
y	-0.05565	-0.03419	-0.08984
z	-0.99458	0.54345	-0.45113
μ [Debye]			1.42987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11892133	Eh
Dispersion correction	-0.0063416	Eh
Final Single Point Energy	-457.07465015	Eh
Nuclear Repulsion	294.70357829	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges