/6H2O/6Agua-solo/basicity/gas CONF78

Title:	/6H2O/6Agua-solo/basicity/gas CONF78_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498973
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 )

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF78_orca
O	-0.514415	0.060083	-0.395869
H	-1.289286	0.170623	0.229794
H	-0.049620	-0.859478	-0.269172
H	-0.823130	-4.668451	1.371987
H	0.347785	-2.794453	0.516382
H	1.405848	4.681999	-1.933033
O	1.029864	1.979692	-0.150340
H	1.895985	1.813907	0.230164
O	-2.525734	0.311415	1.219217
H	-3.411022	0.413331	0.859060
H	1.159751	2.619193	-0.890575
H	-2.477957	0.869633	1.999590
O	0.673061	-2.107873	-0.111586
H	0.918573	-2.559284	-0.922781
O	-0.191486	-3.978683	1.588076
H	0.393331	-4.341417	2.259214
O	1.522289	3.740669	-2.078853
H	1.447670	3.597344	-3.024655
H	0.153841	0.856123	-0.307893

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	1.002047
O1	H3	1.038113
O1	H19	1.043065
H4	O15	0.959921
H5	O13	0.985667
H6	O17	0.959648
O7	H11	0.986803
O7	H8	0.960434
O9	H12	0.960662
O9	H10	0.961163
O13	H14	0.960253
O15	H16	0.961256
O17	H18	0.959506

Total SCF energy

	Value	Units
Total Energy	-458.05325489	Eh
Nuclear Repulsion	270.17523964	Eh
Electronic Energy	-728.22849453	Eh
One Electron Energy	-1159.61629869	Eh
Two Electron Energy	431.38780416	Eh
Potential Energy	-913.36558044	Eh
Kinetic Energy	455.31232555	Eh
Virial Ratio	2.00601989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25921	-0.20003	-0.45923
y	-0.17518	0.07167	-0.10350
z	-0.02885	-0.00436	-0.03321
μ [Debye]			1.19953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05325489	Eh
Dispersion correction	-0.00455175	Eh
Final Single Point Energy	-458.01931746	Eh
Nuclear Repulsion	270.17523964	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF78_orca
O	-0.514444	0.059730	-0.395441
H	-1.289538	0.171033	0.229873
H	-0.049138	-0.859354	-0.266510
H	-0.822794	-4.667932	1.373538
H	0.347366	-2.794597	0.516959
H	1.405582	4.682589	-1.933705
O	1.030926	1.979080	-0.150206
H	1.897178	1.812804	0.229768
O	-2.525877	0.310708	1.218755
H	-3.410388	0.413310	0.858022
H	1.160346	2.619316	-0.889821
H	-2.478929	0.868748	1.999244
O	0.672604	-2.108144	-0.111112
H	0.917632	-2.559466	-0.922495
O	-0.192827	-3.976861	1.589070
H	0.395009	-4.341088	2.254886
O	1.521184	3.740980	-2.078695
H	1.448155	3.597460	-3.024561
H	0.153278	0.856070	-0.308892

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	1.002086
O1	H3	1.038195
O1	H19	1.042833
H4	O15	0.959631
H5	O13	0.985632
H6	O17	0.959694
O7	H11	0.986753
O7	H8	0.960427
O9	H12	0.960612
O9	H10	0.960737
O13	H14	0.960246
O15	H16	0.959960
O17	H18	0.959476

Total SCF energy

	Value	Units
Total Energy	-458.05325710	Eh
Nuclear Repulsion	270.20576961	Eh
Electronic Energy	-728.25902671	Eh
One Electron Energy	-1159.67430222	Eh
Two Electron Energy	431.41527551	Eh
Potential Energy	-913.37078642	Eh
Kinetic Energy	455.31752932	Eh
Virial Ratio	2.00600840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.25397	-0.20140	-0.45537
y	-0.17566	0.06991	-0.10575
z	-0.03340	-0.00326	-0.03665
μ [Debye]			1.19191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0532571	Eh
Dispersion correction	-0.00455242	Eh
Final Single Point Energy	-458.01932448	Eh
Nuclear Repulsion	270.20576961	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF78_orca
O	-0.514540	0.060144	-0.394494
H	-1.288836	0.170689	0.232123
H	-0.050583	-0.860455	-0.269404
H	-0.823199	-4.666175	1.376541
H	0.344599	-2.793522	0.518299
H	1.404616	4.683898	-1.934892
O	1.033740	1.978314	-0.149725
H	1.900637	1.811895	0.228625
O	-2.526434	0.309125	1.217891
H	-3.409639	0.413129	0.855150
H	1.161536	2.618583	-0.889407
H	-2.481423	0.866490	1.998952
O	0.671230	-2.107801	-0.109920
H	0.916674	-2.559784	-0.920784
O	-0.195047	-3.973339	1.590990
H	0.399540	-4.340951	2.247700
O	1.518632	3.741849	-2.078555
H	1.449126	3.598103	-3.024638
H	0.154717	0.854183	-0.305733

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	1.002199
O1	H3	1.038463
O1	H19	1.042248
H4	O15	0.959471
H5	O13	0.985678
H6	O17	0.959737
O7	H11	0.986613
O7	H8	0.960393
O9	H12	0.960593
O9	H10	0.960442
O13	H14	0.960225
O15	H16	0.959135
O17	H18	0.959462

Total SCF energy

	Value	Units
Total Energy	-458.05326082	Eh
Nuclear Repulsion	270.24784935	Eh
Electronic Energy	-728.30111017	Eh
One Electron Energy	-1159.75499005	Eh
Two Electron Energy	431.45387988	Eh
Potential Energy	-913.37366311	Eh
Kinetic Energy	455.32040229	Eh
Virial Ratio	2.00600206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24355	-0.20420	-0.44775
y	-0.18298	0.06632	-0.11666
z	-0.04333	-0.00069	-0.04401
μ [Debye]			1.18139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05326082	Eh
Dispersion correction	-0.00455332	Eh
Final Single Point Energy	-458.01932738	Eh
Nuclear Repulsion	270.24784935	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF78_orca
O	-0.514180	0.059684	-0.394060
H	-1.289569	0.171414	0.231184
H	-0.049333	-0.860047	-0.265096
H	-0.824374	-4.664782	1.378623
H	0.343181	-2.794321	0.517484
H	1.403581	4.684414	-1.935282
O	1.035284	1.977649	-0.149469
H	1.902381	1.810536	0.228091
O	-2.526638	0.308524	1.217164
H	-3.409713	0.412810	0.853709
H	1.162556	2.619046	-0.888174
H	-2.482334	0.865144	1.998839
O	0.670982	-2.108165	-0.109829
H	0.915005	-2.559217	-0.921641
O	-0.195018	-3.972324	1.591464
H	0.402139	-4.341038	2.245972
O	1.518180	3.742382	-2.078466
H	1.449183	3.598243	-3.024533
H	0.154059	0.854414	-0.307214

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	1.002318
O1	H3	1.038566
O1	H19	1.041960
H4	O15	0.959629
H5	O13	0.985792
H6	O17	0.959718
O7	H11	0.986546
O7	H8	0.960383
O9	H12	0.960627
O9	H10	0.960623
O13	H14	0.960226
O15	H16	0.959650
O17	H18	0.959468

Total SCF energy

	Value	Units
Total Energy	-458.05326823	Eh
Nuclear Repulsion	270.24982961	Eh
Electronic Energy	-728.30309784	Eh
One Electron Energy	-1159.76078675	Eh
Two Electron Energy	431.45768890	Eh
Potential Energy	-913.37263992	Eh
Kinetic Energy	455.31937169	Eh
Virial Ratio	2.00600435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24621	-0.20520	-0.45141
y	-0.18157	0.06388	-0.11769
z	-0.04490	0.00064	-0.04426
μ [Debye]			1.19108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05326823	Eh
Dispersion correction	-0.0045535	Eh
Final Single Point Energy	-458.01933071	Eh
Nuclear Repulsion	270.24982961	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF78_orca
O	-0.514180	0.059684	-0.394060
H	-1.289569	0.171414	0.231184
H	-0.049333	-0.860047	-0.265096
H	-0.824374	-4.664782	1.378623
H	0.343181	-2.794321	0.517484
H	1.403581	4.684414	-1.935282
O	1.035284	1.977649	-0.149469
H	1.902381	1.810536	0.228091
O	-2.526638	0.308524	1.217164
H	-3.409713	0.412810	0.853709
H	1.162556	2.619046	-0.888174
H	-2.482334	0.865144	1.998839
O	0.670982	-2.108165	-0.109829
H	0.915005	-2.559217	-0.921641
O	-0.195018	-3.972324	1.591464
H	0.402139	-4.341038	2.245972
O	1.518180	3.742382	-2.078466
H	1.449183	3.598243	-3.024533
H	0.154059	0.854414	-0.307214

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	1.002318
O1	H3	1.038566
O1	H19	1.041960
H4	O15	0.959629
H5	O13	0.985792
H6	O17	0.959718
O7	H11	0.986546
O7	H8	0.960383
O9	H12	0.960627
O9	H10	0.960623
O13	H14	0.960226
O15	H16	0.959650
O17	H18	0.959468

Total SCF energy

	Value	Units
Total Energy	-458.05326409	Eh
Nuclear Repulsion	270.24982961	Eh
Electronic Energy	-728.30309370	Eh
One Electron Energy	-1159.76054137	Eh
Two Electron Energy	431.45744766	Eh
Potential Energy	-913.37237935	Eh
Kinetic Energy	455.31911526	Eh
Virial Ratio	2.00600491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.24621	-0.20519	-0.45140
y	-0.18157	0.06386	-0.11771
z	-0.04490	0.00066	-0.04424
μ [Debye]			1.19105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05326409	Eh
Dispersion correction	-0.0045535	Eh
Final Single Point Energy	-458.01932657	Eh
Nuclear Repulsion	270.24982961	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