/6H2O/6Agua-solo/acidity/gas CONF10

Title:	/6H2O/6Agua-solo/acidity/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498814
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020380	-0.389162	-1.309943
H	-0.873548	0.439514	1.820343
H	-1.651942	-0.494698	-2.021345
H	-0.373901	1.074029	-1.121468
H	0.128136	-1.345670	-1.326990
H	1.591498	0.893062	-0.155334
O	-1.914155	-0.875514	1.006463
H	-1.379510	-1.642679	1.219984
O	-0.198568	1.069019	2.137806
H	0.625746	0.728418	1.763494
H	-1.637008	-0.666695	0.042382
H	1.760197	-0.612021	-0.034306
O	0.985436	-1.911122	-1.267950
H	1.531048	-1.567096	-1.977174
O	0.100744	1.913050	-0.844409
H	-0.175377	2.018011	0.073963
O	2.088126	0.220827	0.345516

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	0.957132
H2	O9	0.976042
H4	O15	1.002998
H5	O13	1.028681
H6	O17	0.974366
O7	H8	0.959155
O7	H11	1.024631
O9	H10	0.967270
H12	O17	0.972336
O13	H14	0.958668
O15	H16	0.964711

Total SCF energy

	Value	Units
Total Energy	-457.11825910	Eh
Nuclear Repulsion	292.44789592	Eh
Electronic Energy	-749.56615502	Eh
One Electron Energy	-1223.92387109	Eh
Two Electron Energy	474.35771608	Eh
Potential Energy	-911.61885147	Eh
Kinetic Energy	454.50059237	Eh
Virial Ratio	2.00575944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44547	0.25691	-0.18857
y	-1.02966	0.27841	-0.75126
z	-1.54610	0.58584	-0.96026
μ [Debye]			3.13585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1182591	Eh
Dispersion correction	-0.0060451	Eh
Final Single Point Energy	-457.0763147	Eh
Nuclear Repulsion	292.44789592	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020738	-0.393626	-1.308395
H	-0.876083	0.442472	1.815450
H	-1.652823	-0.498091	-2.019506
H	-0.372883	1.070644	-1.120386
H	0.129690	-1.348016	-1.327758
H	1.594205	0.891253	-0.160296
O	-1.919750	-0.879383	1.007647
H	-1.376964	-1.642666	1.213366
O	-0.199432	1.067560	2.138496
H	0.624742	0.724649	1.766324
H	-1.633450	-0.644925	0.051670
H	1.761321	-0.613130	-0.031706
O	0.988369	-1.910770	-1.270260
H	1.531969	-1.564350	-1.979448
O	0.099450	1.911098	-0.843424
H	-0.179671	2.017287	0.073799
O	2.088588	0.221270	0.345463

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	0.957143
H2	O9	0.976192
H4	O15	1.003080
H5	O13	1.028264
H6	O17	0.974209
O7	H8	0.958925
O7	H11	1.025100
O9	H10	0.967142
H12	O17	0.972411
O13	H14	0.958361
O15	H16	0.964615

Total SCF energy

	Value	Units
Total Energy	-457.11817439	Eh
Nuclear Repulsion	292.37220429	Eh
Electronic Energy	-749.49037869	Eh
One Electron Energy	-1223.75957340	Eh
Two Electron Energy	474.26919471	Eh
Potential Energy	-911.61733257	Eh
Kinetic Energy	454.49915817	Eh
Virial Ratio	2.00576242

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43425	0.25775	-0.17649
y	-1.00360	0.27378	-0.72981
z	-1.55097	0.58752	-0.96345
μ [Debye]			3.10475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11817439	Eh
Dispersion correction	-0.00604724	Eh
Final Single Point Energy	-457.07626947	Eh
Nuclear Repulsion	292.37220429	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020541	-0.392191	-1.308666
H	-0.875059	0.441325	1.818678
H	-1.652255	-0.496665	-2.020070
H	-0.372932	1.071523	-1.120622
H	0.129536	-1.347583	-1.327784
H	1.593905	0.891330	-0.158981
O	-1.917953	-0.876351	1.007364
H	-1.380671	-1.642180	1.217667
O	-0.199245	1.069991	2.136153
H	0.625186	0.725429	1.766051
H	-1.635166	-0.655706	0.047662
H	1.761813	-0.613145	-0.032403
O	0.988163	-1.910454	-1.270744
H	1.531798	-1.563641	-1.979724
O	0.099525	1.911723	-0.843344
H	-0.178569	2.016948	0.074297
O	2.089006	0.220926	0.345502

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	0.957117
H2	O9	0.976082
H4	O15	1.003013
H5	O13	1.028260
H6	O17	0.974202
O7	H8	0.958850
O7	H11	1.024539
O9	H10	0.967153
H12	O17	0.972390
O13	H14	0.958369
O15	H16	0.964611

Total SCF energy

	Value	Units
Total Energy	-457.11823508	Eh
Nuclear Repulsion	292.40779002	Eh
Electronic Energy	-749.52602510	Eh
One Electron Energy	-1223.83958407	Eh
Two Electron Energy	474.31355897	Eh
Potential Energy	-911.61946037	Eh
Kinetic Energy	454.50122529	Eh
Virial Ratio	2.00575798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44012	0.25775	-0.18237
y	-1.02144	0.27709	-0.74435
z	-1.54320	0.58743	-0.95577
μ [Debye]			3.11390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11823508	Eh
Dispersion correction	-0.00604538	Eh
Final Single Point Energy	-457.07631203	Eh
Nuclear Repulsion	292.40779002	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020488	-0.392206	-1.308166
H	-0.876127	0.445956	1.815647
H	-1.652156	-0.496407	-2.019590
H	-0.375748	1.072204	-1.120676
H	0.130432	-1.347583	-1.328955
H	1.592149	0.892024	-0.151995
O	-1.916811	-0.873127	1.008237
H	-1.385447	-1.642046	1.222658
O	-0.197734	1.064311	2.147919
H	0.623930	0.731631	1.760859
H	-1.638235	-0.666740	0.044237
H	1.762776	-0.613026	-0.035452
O	0.988823	-1.910753	-1.273177
H	1.532871	-1.561552	-1.980832
O	0.100469	1.911153	-0.846761
H	-0.173575	2.018324	0.071946
O	2.091412	0.219114	0.345133

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	0.957072
H2	O9	0.976209
H4	O15	1.002820
H5	O13	1.028157
H6	O17	0.974273
O7	H8	0.958937
O7	H11	1.024449
O9	H10	0.967276
H12	O17	0.972267
O13	H14	0.958491
O15	H16	0.964680

Total SCF energy

	Value	Units
Total Energy	-457.11809534	Eh
Nuclear Repulsion	292.23926073	Eh
Electronic Energy	-749.35735608	Eh
One Electron Energy	-1223.48882702	Eh
Two Electron Energy	474.13147095	Eh
Potential Energy	-911.62054646	Eh
Kinetic Energy	454.50245111	Eh
Virial Ratio	2.00575496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45611	0.26135	-0.19476
y	-1.00917	0.27243	-0.73674
z	-1.55968	0.58520	-0.97448
μ [Debye]			3.14438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11809534	Eh
Dispersion correction	-0.00603924	Eh
Final Single Point Energy	-457.0762954	Eh
Nuclear Repulsion	292.23926073	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020395	-0.392964	-1.307705
H	-0.874664	0.440287	1.822343
H	-1.652069	-0.496666	-2.019212
H	-0.374206	1.070907	-1.120282
H	0.131246	-1.348009	-1.329431
H	1.594289	0.891097	-0.155695
O	-1.919295	-0.872420	1.008143
H	-1.386834	-1.640500	1.222915
O	-0.199736	1.071706	2.135942
H	0.624732	0.727954	1.765352
H	-1.638411	-0.663248	0.045414
H	1.764335	-0.613551	-0.035063
O	0.990099	-1.910333	-1.274620
H	1.533463	-1.559797	-1.982141
O	0.099803	1.910663	-0.844650
H	-0.176087	2.016757	0.073598
O	2.090271	0.219397	0.346129

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	0.957083
H2	O9	0.975993
H4	O15	1.002920
H5	O13	1.028028
H6	O17	0.974170
O7	H8	0.958952
O7	H11	1.024449
O9	H10	0.967083
H12	O17	0.972288
O13	H14	0.958491
O15	H16	0.964651

Total SCF energy

	Value	Units
Total Energy	-457.11821130	Eh
Nuclear Repulsion	292.34332632	Eh
Electronic Energy	-749.46153762	Eh
One Electron Energy	-1223.71308916	Eh
Two Electron Energy	474.25155154	Eh
Potential Energy	-911.61998251	Eh
Kinetic Energy	454.50177121	Eh
Virial Ratio	2.00575672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44439	0.25843	-0.18596
y	-1.02716	0.27799	-0.74917
z	-1.53599	0.58624	-0.94975
μ [Debye]			3.11084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1182113	Eh
Dispersion correction	-0.00604033	Eh
Final Single Point Energy	-457.07631708	Eh
Nuclear Repulsion	292.34332632	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020390	-0.393991	-1.306909
H	-0.876617	0.445055	1.817859
H	-1.652008	-0.497452	-2.018575
H	-0.371049	1.069112	-1.120746
H	0.131701	-1.348772	-1.328752
H	1.594765	0.890188	-0.158761
O	-1.919921	-0.872468	1.009083
H	-1.387957	-1.641152	1.222521
O	-0.198769	1.070253	2.137773
H	0.624613	0.724647	1.766457
H	-1.636913	-0.659249	0.047828
H	1.763292	-0.614037	-0.032098
O	0.991825	-1.909348	-1.275712
H	1.533123	-1.557847	-1.984238
O	0.099250	1.910600	-0.843538
H	-0.179443	2.015579	0.073922
O	2.091042	0.220162	0.344927

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	0.957138
H2	O9	0.976061
H4	O15	1.003059
H5	O13	1.028043
H6	O17	0.974129
O7	H8	0.958862
O7	H11	1.024484
O9	H10	0.967097
H12	O17	0.972346
O13	H14	0.958418
O15	H16	0.964584

Total SCF energy

	Value	Units
Total Energy	-457.11819837	Eh
Nuclear Repulsion	292.32501719	Eh
Electronic Energy	-749.44321555	Eh
One Electron Energy	-1223.67201049	Eh
Two Electron Energy	474.22879494	Eh
Potential Energy	-911.61950592	Eh
Kinetic Energy	454.50130755	Eh
Virial Ratio	2.00575772

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44984	0.26032	-0.18952
y	-1.02516	0.27794	-0.74721
z	-1.54167	0.58710	-0.95457
μ [Debye]			3.11870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11819837	Eh
Dispersion correction	-0.00604181	Eh
Final Single Point Energy	-457.07631651	Eh
Nuclear Repulsion	292.32501719	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020330	-0.395199	-1.306656
H	-0.876072	0.443099	1.819726
H	-1.652024	-0.498290	-2.018295
H	-0.375118	1.069350	-1.119199
H	0.132622	-1.348986	-1.330502
H	1.594592	0.890401	-0.155905
O	-1.921152	-0.871256	1.009232
H	-1.390260	-1.640407	1.223824
O	-0.199615	1.070699	2.137788
H	0.624199	0.727249	1.765419
H	-1.637529	-0.659355	0.047808
H	1.765496	-0.614059	-0.034963
O	0.992461	-1.909725	-1.277399
H	1.534519	-1.556750	-1.984639
O	0.099888	1.908931	-0.844644
H	-0.176108	2.016448	0.073376
O	2.090974	0.219132	0.346071

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	0.957129
H2	O9	0.976032
H4	O15	1.002949
H5	O13	1.027897
H6	O17	0.974155
O7	H8	0.958900
O7	H11	1.024539
O9	H10	0.967102
H12	O17	0.972281
O13	H14	0.958440
O15	H16	0.964621

Total SCF energy

	Value	Units
Total Energy	-457.11819547	Eh
Nuclear Repulsion	292.30217864	Eh
Electronic Energy	-749.42037411	Eh
One Electron Energy	-1223.62750013	Eh
Two Electron Energy	474.20712603	Eh
Potential Energy	-911.62051582	Eh
Kinetic Energy	454.50232035	Eh
Virial Ratio	2.00575547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44791	0.25976	-0.18814
y	-1.01891	0.27615	-0.74275
z	-1.53874	0.58582	-0.95292
μ [Debye]			3.10801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11819547	Eh
Dispersion correction	-0.00603958	Eh
Final Single Point Energy	-457.0763204	Eh
Nuclear Repulsion	292.30217864	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF10_orca
O	-1.020330	-0.395199	-1.306656
H	-0.876072	0.443099	1.819726
H	-1.652024	-0.498290	-2.018295
H	-0.375118	1.069350	-1.119199
H	0.132622	-1.348986	-1.330502
H	1.594592	0.890401	-0.155905
O	-1.921152	-0.871256	1.009232
H	-1.390260	-1.640407	1.223824
O	-0.199615	1.070699	2.137788
H	0.624199	0.727249	1.765419
H	-1.637529	-0.659355	0.047808
H	1.765496	-0.614059	-0.034963
O	0.992461	-1.909725	-1.277399
H	1.534519	-1.556750	-1.984639
O	0.099888	1.908931	-0.844644
H	-0.176108	2.016448	0.073376
O	2.090974	0.219132	0.346071

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	0.957129
H2	O9	0.976032
H4	O15	1.002949
H5	O13	1.027897
H6	O17	0.974155
O7	H8	0.958900
O7	H11	1.024539
O9	H10	0.967102
H12	O17	0.972281
O13	H14	0.958440
O15	H16	0.964621

Total SCF energy

	Value	Units
Total Energy	-457.11819176	Eh
Nuclear Repulsion	292.30217864	Eh
Electronic Energy	-749.42037040	Eh
One Electron Energy	-1223.62723187	Eh
Two Electron Energy	474.20686147	Eh
Potential Energy	-911.62028022	Eh
Kinetic Energy	454.50208845	Eh
Virial Ratio	2.00575598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44791	0.25974	-0.18816
y	-1.01891	0.27611	-0.74280
z	-1.53874	0.58580	-0.95293
μ [Debye]			3.10811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11819176	Eh
Dispersion correction	-0.00603958	Eh
Final Single Point Energy	-457.07631669	Eh
Nuclear Repulsion	292.30217864	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