/6H2O/6Agua-solo/basicity/gas CONF79

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF79_orca
O	0.228446	0.594354	0.104358
H	-0.188632	0.110998	0.925530
H	-0.236713	0.344619	-0.793148
H	0.260154	-3.124367	3.693106
H	-1.428272	-0.720075	-2.109147
H	-1.686159	2.008993	-4.522192
O	2.795798	0.249425	-0.001144
H	3.196461	-0.378688	-0.607540
O	-0.830825	-0.556412	2.031553
H	-0.310955	-1.172616	2.600140
H	3.362609	1.025026	0.008477
H	-1.368652	-0.010802	2.610207
O	-0.817051	0.019459	-2.068859
H	-1.203775	0.742413	-2.616830
O	0.585058	-2.234800	3.534418
H	1.075960	-1.980440	4.318299
O	-1.932685	1.884185	-3.603585
H	-2.354985	2.696947	-3.317590
H	1.218791	0.454191	0.050139

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	1.041277
O1	H2	1.040149
O1	H19	1.001683
H4	O15	0.960247
H5	O13	0.960273
H6	O17	0.959266
O7	H11	0.960689
O7	H8	0.960611
O9	H10	0.986541
O9	H12	0.960098
O13	H14	0.986149
O15	H16	0.959246
O17	H18	0.959538

Total SCF energy

	Value	Units
Total Energy	-458.05332595	Eh
Nuclear Repulsion	270.77089176	Eh
Electronic Energy	-728.82421772	Eh
One Electron Energy	-1160.80564415	Eh
Two Electron Energy	431.98142643	Eh
Potential Energy	-913.37403788	Eh
Kinetic Energy	455.32071193	Eh
Virial Ratio	2.00600151

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22559	0.17118	0.39678
y	0.07511	0.10150	0.17661
z	0.20329	-0.00491	0.19838
μ [Debye]			1.21363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05332595	Eh
Dispersion correction	-0.00455594	Eh
Final Single Point Energy	-458.01942185	Eh
Nuclear Repulsion	270.77089176	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF79_orca
O	0.229061	0.596596	0.104582
H	-0.189338	0.113323	0.925037
H	-0.238907	0.351465	-0.792830
H	0.257480	-3.124946	3.691260
H	-1.431016	-0.719893	-2.104076
H	-1.686225	2.008379	-4.521425
O	2.795948	0.250400	-0.000379
H	3.197515	-0.377928	-0.605964
O	-0.830922	-0.555700	2.030481
H	-0.308514	-1.169587	2.598618
H	3.364245	1.024988	0.010849
H	-1.367072	-0.009579	2.610154
O	-0.817171	0.017755	-2.067425
H	-1.200714	0.738890	-2.620071
O	0.582850	-2.236079	3.531906
H	1.077084	-1.983222	4.315062
O	-1.932615	1.882062	-3.602579
H	-2.355913	2.693920	-3.316230
H	1.218796	0.451567	0.049219

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	1.041360
O1	H2	1.040075
O1	H19	1.001835
H4	O15	0.959867
H5	O13	0.960351
H6	O17	0.959657
O7	H11	0.960767
O7	H8	0.960617
O9	H10	0.986178
O9	H12	0.960065
O13	H14	0.986184
O15	H16	0.959967
O17	H18	0.959318

Total SCF energy

	Value	Units
Total Energy	-458.05333865	Eh
Nuclear Repulsion	270.80561756	Eh
Electronic Energy	-728.85895621	Eh
One Electron Energy	-1160.87458657	Eh
Two Electron Energy	432.01563036	Eh
Potential Energy	-913.37388208	Eh
Kinetic Energy	455.32054343	Eh
Virial Ratio	2.00600192

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22975	0.17032	0.40006
y	0.07818	0.10152	0.17970
z	0.20369	-0.00542	0.19828
μ [Debye]			1.22338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05333865	Eh
Dispersion correction	-0.00455708	Eh
Final Single Point Energy	-458.0194282	Eh
Nuclear Repulsion	270.80561756	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF79_orca
O	0.229493	0.598614	0.103281
H	-0.188217	0.116497	0.924759
H	-0.237283	0.347984	-0.793156
H	0.255094	-3.125037	3.688853
H	-1.433403	-0.719979	-2.101061
H	-1.685862	2.007301	-4.521307
O	2.796163	0.250808	0.001895
H	3.197655	-0.377614	-0.603674
O	-0.830116	-0.553198	2.029788
H	-0.309440	-1.169623	2.596535
H	3.365627	1.024581	0.013733
H	-1.365154	-0.007411	2.610801
O	-0.817911	0.016476	-2.067153
H	-1.202961	0.738322	-2.617673
O	0.582089	-2.236955	3.528931
H	1.078183	-1.985579	4.311657
O	-1.931983	1.880572	-3.602321
H	-2.356961	2.691637	-3.316404
H	1.219564	0.455000	0.048726

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	1.041295
O1	H2	1.040069
O1	H19	1.001919
H4	O15	0.959787
H5	O13	0.960389
H6	O17	0.959777
O7	H11	0.960809
O7	H8	0.960637
O9	H10	0.986045
O9	H12	0.960065
O13	H14	0.986102
O15	H16	0.960187
O17	H18	0.959261

Total SCF energy

	Value	Units
Total Energy	-458.05334663	Eh
Nuclear Repulsion	270.83806163	Eh
Electronic Energy	-728.89140826	Eh
One Electron Energy	-1160.93845249	Eh
Two Electron Energy	432.04704422	Eh
Potential Energy	-913.37437860	Eh
Kinetic Energy	455.32103197	Eh
Virial Ratio	2.00600085

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22823	0.17098	0.39920
y	0.07482	0.10268	0.17749
z	0.20936	-0.00652	0.20284
μ [Debye]			1.22433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05334663	Eh
Dispersion correction	-0.00455784	Eh
Final Single Point Energy	-458.01943229	Eh
Nuclear Repulsion	270.83806163	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF79_orca
O	0.229493	0.598614	0.103281
H	-0.188217	0.116497	0.924759
H	-0.237283	0.347984	-0.793156
H	0.255094	-3.125037	3.688853
H	-1.433403	-0.719979	-2.101061
H	-1.685862	2.007301	-4.521307
O	2.796163	0.250808	0.001895
H	3.197655	-0.377614	-0.603674
O	-0.830116	-0.553198	2.029788
H	-0.309440	-1.169623	2.596535
H	3.365627	1.024581	0.013733
H	-1.365154	-0.007411	2.610801
O	-0.817911	0.016476	-2.067153
H	-1.202961	0.738322	-2.617673
O	0.582089	-2.236955	3.528931
H	1.078183	-1.985579	4.311657
O	-1.931983	1.880572	-3.602321
H	-2.356961	2.691637	-3.316404
H	1.219564	0.455000	0.048726

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	1.041295
O1	H2	1.040069
O1	H19	1.001919
H4	O15	0.959787
H5	O13	0.960389
H6	O17	0.959777
O7	H11	0.960809
O7	H8	0.960637
O9	H10	0.986045
O9	H12	0.960065
O13	H14	0.986102
O15	H16	0.960187
O17	H18	0.959261

Total SCF energy

	Value	Units
Total Energy	-458.05334304	Eh
Nuclear Repulsion	270.83806163	Eh
Electronic Energy	-728.89140468	Eh
One Electron Energy	-1160.93823346	Eh
Two Electron Energy	432.04682878	Eh
Potential Energy	-913.37415273	Eh
Kinetic Energy	455.32080968	Eh
Virial Ratio	2.00600134

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22823	0.17101	0.39924
y	0.07482	0.10272	0.17754
z	0.20936	-0.00655	0.20281
μ [Debye]			1.22441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05334304	Eh
Dispersion correction	-0.00455784	Eh
Final Single Point Energy	-458.01942871	Eh
Nuclear Repulsion	270.83806163	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-solo/basicity/gas CONF79_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498975
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 )

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