/6H2O/6Agua-solo/basicity/gas CONF80

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF80_orca
O	0.034075	0.238256	-0.632312
H	-0.677035	-0.492165	-0.428179
H	0.903809	0.114090	-0.074003
H	4.706652	-0.816398	-1.196901
H	-4.793662	-0.739674	0.222423
H	-0.794051	3.153776	0.412340
O	2.107571	0.009750	0.708479
H	2.099450	-0.586673	1.460838
O	-1.613939	-1.546368	-0.119987
H	-1.715212	-2.236537	-0.779163
H	2.978680	-0.107164	0.260956
H	-2.514333	-1.314240	0.207929
O	-4.033623	-0.899994	0.785475
H	-4.372637	-1.297893	1.589792
O	4.509733	-0.375418	-0.367980
H	5.243902	0.216246	-0.190365
O	-0.980416	2.606772	-0.354636
H	-0.994209	3.193114	-1.115131
H	-0.341597	1.159825	-0.514287

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	1.039645
O1	H19	1.002172
O1	H3	1.040943
H4	O15	0.959349
H5	O13	0.959369
H6	O17	0.960311
O7	H11	0.986294
O7	H8	0.960120
O9	H12	0.985962
O9	H10	0.959741
O13	H14	0.959260
O15	H16	0.959488
O17	H18	0.960385

Total SCF energy

	Value	Units
Total Energy	-458.05333122	Eh
Nuclear Repulsion	270.82916103	Eh
Electronic Energy	-728.88249225	Eh
One Electron Energy	-1160.90923979	Eh
Two Electron Energy	432.02674754	Eh
Potential Energy	-913.37961691	Eh
Kinetic Energy	455.32628569	Eh
Virial Ratio	2.00598921

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26467	-0.02086	-0.28553
y	0.14416	0.17301	0.31718
z	-0.15257	-0.10815	-0.26072
μ [Debye]			1.27116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05333122	Eh
Dispersion correction	-0.00456317	Eh
Final Single Point Energy	-458.01941154	Eh
Nuclear Repulsion	270.82916103	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF80_orca
O	0.034585	0.238736	-0.633579
H	-0.676695	-0.491748	-0.429130
H	0.903864	0.114535	-0.074428
H	4.705850	-0.817047	-1.195429
H	-4.794148	-0.736810	0.225816
H	-0.794291	3.154075	0.411721
O	2.106610	0.009292	0.709273
H	2.097346	-0.588556	1.460901
O	-1.612720	-1.546918	-0.121476
H	-1.715260	-2.236024	-0.782364
H	2.977805	-0.107833	0.262028
H	-2.513028	-1.315272	0.208069
O	-4.032762	-0.899688	0.787347
H	-4.369925	-1.301591	1.591576
O	4.508621	-0.375410	-0.366755
H	5.242624	0.216969	-0.189569
O	-0.980182	2.607391	-0.356108
H	-0.994302	3.194780	-1.116462
H	-0.340836	1.160432	-0.516152

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	1.039868
O1	H19	1.002125
O1	H3	1.041020
H4	O15	0.959501
H5	O13	0.959977
H6	O17	0.960719
O7	H11	0.986269
O7	H8	0.960444
O9	H12	0.986313
O9	H10	0.960289
O13	H14	0.960203
O15	H16	0.959723
O17	H18	0.960918

Total SCF energy

	Value	Units
Total Energy	-458.05334670	Eh
Nuclear Repulsion	270.80367598	Eh
Electronic Energy	-728.85702268	Eh
One Electron Energy	-1160.86337584	Eh
Two Electron Energy	432.00635316	Eh
Potential Energy	-913.37057922	Eh
Kinetic Energy	455.31723252	Eh
Virial Ratio	2.00600925

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26664	-0.01982	-0.28645
y	0.14311	0.17292	0.31602
z	-0.15169	-0.10882	-0.26051
μ [Debye]			1.27037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0533467	Eh
Dispersion correction	-0.00456277	Eh
Final Single Point Energy	-458.01941744	Eh
Nuclear Repulsion	270.80367598	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF80_orca
O	0.035141	0.239448	-0.635507
H	-0.675981	-0.491816	-0.432576
H	0.903477	0.114879	-0.074757
H	4.704485	-0.817880	-1.192991
H	-4.793301	-0.733270	0.232378
H	-0.794603	3.154643	0.410044
O	2.104792	0.008359	0.710599
H	2.094162	-0.591309	1.460824
O	-1.611359	-1.547139	-0.123646
H	-1.715482	-2.234596	-0.786168
H	2.976434	-0.108342	0.264021
H	-2.511446	-1.314289	0.205724
O	-4.030478	-0.900630	0.790820
H	-4.365560	-1.306878	1.593882
O	4.506923	-0.375578	-0.364720
H	5.240405	0.217730	-0.188281
O	-0.979879	2.608443	-0.358362
H	-0.993874	3.196663	-1.118181
H	-0.340702	1.160889	-0.517832

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	1.040011
O1	H19	1.002077
O1	H3	1.041137
H4	O15	0.959528
H5	O13	0.960086
H6	O17	0.960786
O7	H11	0.986312
O7	H8	0.960496
O9	H12	0.986337
O9	H10	0.960403
O13	H14	0.960326
O15	H16	0.959761
O17	H18	0.961001

Total SCF energy

	Value	Units
Total Energy	-458.05335040	Eh
Nuclear Repulsion	270.81057588	Eh
Electronic Energy	-728.86392628	Eh
One Electron Energy	-1160.87791256	Eh
Two Electron Energy	432.01398628	Eh
Potential Energy	-913.36991249	Eh
Kinetic Energy	455.31656209	Eh
Virial Ratio	2.00601074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26922	-0.01858	-0.28780
y	0.14443	0.17220	0.31663
z	-0.15296	-0.10914	-0.26209
μ [Debye]			1.27540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.0533504	Eh
Dispersion correction	-0.00456298	Eh
Final Single Point Energy	-458.01942036	Eh
Nuclear Repulsion	270.81057588	Eh

JOB |

Atomic coordinates [Å]

19
/6H2O/6Agua-solo/basicity/gas CONF80_orca
O	0.035141	0.239448	-0.635507
H	-0.675981	-0.491816	-0.432576
H	0.903477	0.114879	-0.074757
H	4.704485	-0.817880	-1.192991
H	-4.793301	-0.733270	0.232378
H	-0.794603	3.154643	0.410044
O	2.104792	0.008359	0.710599
H	2.094162	-0.591309	1.460824
O	-1.611359	-1.547139	-0.123646
H	-1.715482	-2.234596	-0.786168
H	2.976434	-0.108342	0.264021
H	-2.511446	-1.314289	0.205724
O	-4.030478	-0.900630	0.790820
H	-4.365560	-1.306878	1.593882
O	4.506923	-0.375578	-0.364720
H	5.240405	0.217730	-0.188281
O	-0.979879	2.608443	-0.358362
H	-0.993874	3.196663	-1.118181
H	-0.340702	1.160889	-0.517832

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	1.040011
O1	H19	1.002077
O1	H3	1.041137
H4	O15	0.959528
H5	O13	0.960086
H6	O17	0.960786
O7	H11	0.986312
O7	H8	0.960496
O9	H12	0.986337
O9	H10	0.960403
O13	H14	0.960326
O15	H16	0.959761
O17	H18	0.961001

Total SCF energy

	Value	Units
Total Energy	-458.05334801	Eh
Nuclear Repulsion	270.81057588	Eh
Electronic Energy	-728.86392389	Eh
One Electron Energy	-1160.87777913	Eh
Two Electron Energy	432.01385524	Eh
Potential Energy	-913.36976134	Eh
Kinetic Energy	455.31641332	Eh
Virial Ratio	2.00601106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26922	-0.01855	-0.28777
y	0.14443	0.17218	0.31661
z	-0.15296	-0.10912	-0.26208
μ [Debye]			1.27531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-458.05334801	Eh
Dispersion correction	-0.00456298	Eh
Final Single Point Energy	-458.01941797	Eh
Nuclear Repulsion	270.81057588	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-solo/basicity/gas CONF80_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498977
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