/6H2O/6Agua-solo/basicity/gas CONF84

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF84_orca
O	-0.628785	-0.270457	0.468069
H	-1.426254	-0.835369	0.685616
H	-0.682992	0.101350	-0.504433
H	3.736443	0.100538	2.629766
H	-0.899586	1.572609	-1.989023
H	-1.678226	3.538657	-2.946793
O	1.489795	-1.519985	0.809261
H	2.266647	-1.030133	1.169101
O	-2.634734	-1.793053	1.098580
H	-3.187538	-2.210315	0.432724
H	1.461000	-2.376762	1.241601
H	-3.219309	-1.526801	1.813255
O	-0.806411	0.600633	-1.845742
H	-0.168723	0.283269	-2.490229
O	3.590508	-0.171567	1.721185
H	4.458062	-0.297410	1.330458
O	-0.999931	3.207087	-2.353982
H	-0.805491	3.915617	-1.738351
H	0.253333	-0.795677	0.638312

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	1.042564
O1	H19	1.040659
O1	H2	1.001204
H4	O15	0.959613
H5	O13	0.986888
H6	O17	0.959921
O7	H8	0.986377
O7	H11	0.960111
O9	H12	0.960926
O9	H10	0.960762
O13	H14	0.960588
O15	H16	0.959768
O17	H18	0.958553

Total SCF energy

	Value	Units
Total Energy	-458.05313911	Eh
Nuclear Repulsion	270.49412776	Eh
Electronic Energy	-728.54726686	Eh
One Electron Energy	-1160.22566594	Eh
Two Electron Energy	431.67839908	Eh
Potential Energy	-913.37302130	Eh
Kinetic Energy	455.31988219	Eh
Virial Ratio	2.00600294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06988	-0.23636	-0.16647
y	0.26841	-0.11997	0.14844
z	0.40769	0.09893	0.50661
μ [Debye]			1.40698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05313911	Eh
Dispersion correction	-0.00455386	Eh
Final Single Point Energy	-458.01917631	Eh
Nuclear Repulsion	270.49412776	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF84_orca
O	-0.628294	-0.271064	0.468160
H	-1.427899	-0.832941	0.686065
H	-0.682358	0.102457	-0.503658
H	3.735940	0.098900	2.631349
H	-0.904953	1.570952	-1.991747
H	-1.676916	3.538940	-2.946262
O	1.491564	-1.519510	0.808040
H	2.266086	-1.027193	1.169507
O	-2.635636	-1.790235	1.097152
H	-3.188606	-2.211017	0.433641
H	1.464571	-2.376388	1.240063
H	-3.218610	-1.527502	1.814355
O	-0.806774	0.600135	-1.845384
H	-0.169773	0.283229	-2.490599
O	3.591090	-0.169890	1.721590
H	4.459189	-0.297302	1.332365
O	-0.999707	3.205953	-2.353194
H	-0.802496	3.915558	-1.737655
H	0.251386	-0.800854	0.635571

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	1.042531
O1	H19	1.040452
O1	H2	1.001277
H4	O15	0.959631
H5	O13	0.986685
H6	O17	0.959803
O7	H8	0.986366
O7	H11	0.960006
O9	H12	0.960868
O9	H10	0.960771
O13	H14	0.960470
O15	H16	0.959857
O17	H18	0.959854

Total SCF energy

	Value	Units
Total Energy	-458.05314360	Eh
Nuclear Repulsion	270.50417076	Eh
Electronic Energy	-728.55731436	Eh
One Electron Energy	-1160.24999148	Eh
Two Electron Energy	431.69267712	Eh
Potential Energy	-913.37198208	Eh
Kinetic Energy	455.31883848	Eh
Virial Ratio	2.00600525

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.06518	-0.23739	-0.17221
y	0.26128	-0.11931	0.14197
z	0.41030	0.09855	0.50885
μ [Debye]			1.41234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0531436	Eh
Dispersion correction	-0.0045537	Eh
Final Single Point Energy	-458.01917468	Eh
Nuclear Repulsion	270.50417076	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF84_orca
O	-0.628882	-0.271306	0.467437
H	-1.427070	-0.835610	0.684488
H	-0.682746	0.101081	-0.504784
H	3.734936	0.098287	2.632615
H	-0.902733	1.571558	-1.990489
H	-1.677147	3.539525	-2.946051
O	1.491627	-1.519323	0.807762
H	2.267490	-1.028421	1.168300
O	-2.635959	-1.789671	1.097311
H	-3.189645	-2.211150	0.434845
H	1.464567	-2.376786	1.238554
H	-3.217928	-1.526780	1.815242
O	-0.808245	0.600231	-1.845823
H	-0.172027	0.282332	-2.491290
O	3.590951	-0.169229	1.722339
H	4.459467	-0.296337	1.333892
O	-1.000262	3.205664	-2.353135
H	-0.801283	3.915438	-1.738125
H	0.252694	-0.797278	0.636264

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	1.042491
O1	H19	1.040349
O1	H2	1.001326
H4	O15	0.959635
H5	O13	0.986576
H6	O17	0.959784
O7	H8	0.986375
O7	H11	0.959977
O9	H12	0.960846
O9	H10	0.960767
O13	H14	0.960448
O15	H16	0.959879
O17	H18	0.960005

Total SCF energy

	Value	Units
Total Energy	-458.05314682	Eh
Nuclear Repulsion	270.49977011	Eh
Electronic Energy	-728.55291692	Eh
One Electron Energy	-1160.24109843	Eh
Two Electron Energy	431.68818151	Eh
Potential Energy	-913.37181142	Eh
Kinetic Energy	455.31866460	Eh
Virial Ratio	2.00600564

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07305	-0.23950	-0.16645
y	0.25873	-0.11908	0.13964
z	0.41153	0.09826	0.50979
μ [Debye]			1.40856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05314682	Eh
Dispersion correction	-0.00455352	Eh
Final Single Point Energy	-458.0191776	Eh
Nuclear Repulsion	270.49977011	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF84_orca
O	-0.628882	-0.271306	0.467437
H	-1.427070	-0.835610	0.684488
H	-0.682746	0.101081	-0.504784
H	3.734936	0.098287	2.632615
H	-0.902733	1.571558	-1.990489
H	-1.677147	3.539525	-2.946051
O	1.491627	-1.519323	0.807762
H	2.267490	-1.028421	1.168300
O	-2.635959	-1.789671	1.097311
H	-3.189645	-2.211150	0.434845
H	1.464567	-2.376786	1.238554
H	-3.217928	-1.526780	1.815242
O	-0.808245	0.600231	-1.845823
H	-0.172027	0.282332	-2.491290
O	3.590951	-0.169229	1.722339
H	4.459467	-0.296337	1.333892
O	-1.000262	3.205664	-2.353135
H	-0.801283	3.915438	-1.738125
H	0.252694	-0.797278	0.636264

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	1.042491
O1	H19	1.040349
O1	H2	1.001326
H4	O15	0.959635
H5	O13	0.986576
H6	O17	0.959784
O7	H8	0.986375
O7	H11	0.959977
O9	H12	0.960846
O9	H10	0.960767
O13	H14	0.960448
O15	H16	0.959879
O17	H18	0.960005

Total SCF energy

	Value	Units
Total Energy	-458.05314604	Eh
Nuclear Repulsion	270.49977011	Eh
Electronic Energy	-728.55291615	Eh
One Electron Energy	-1160.24105173	Eh
Two Electron Energy	431.68813557	Eh
Potential Energy	-913.37176007	Eh
Kinetic Energy	455.31861403	Eh
Virial Ratio	2.00600575

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.07305	-0.23958	-0.16653
y	0.25873	-0.11907	0.13965
z	0.41153	0.09826	0.50979
μ [Debye]			1.40864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05314604	Eh
Dispersion correction	-0.00455352	Eh
Final Single Point Energy	-458.01917683	Eh
Nuclear Repulsion	270.49977011	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-solo/basicity/gas CONF84_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498985
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