/6H2O/6Agua-solo/acidity/water CONF49

Title:	/6H2O/6Agua-solo/acidity/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498918
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/water CONF49_orca
O	-0.540377	-0.079919	-1.099503
H	0.900809	0.604955	-1.075251
H	-0.863865	-0.025668	-2.005585
H	-0.929641	1.302862	-0.150920
H	0.207467	-1.508007	-0.844311
H	0.938893	-0.488822	1.603642
O	-2.492176	-1.026016	0.401588
H	-2.668926	-0.264252	0.956098
O	1.800220	1.039386	-0.949818
H	1.598864	1.973325	-0.848455
H	-1.770773	-0.700465	-0.208131
H	1.737891	0.541142	0.830048
O	0.711304	-2.338614	-0.586796
H	1.595288	-2.016440	-0.415863
O	-1.054665	2.032870	0.504153
H	-0.417228	1.816042	1.191381
O	1.550283	0.242071	1.737820

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	0.963625
H2	O9	1.006680
H4	O15	0.988769
H5	O13	1.005024
H6	O17	0.962292
O7	H8	0.958648
O7	H11	0.999081
O9	H10	0.960761
H12	O17	0.974007
O13	H14	0.956265
O15	H16	0.962093

Solvation input


CPCM Dielectric	-0.13028619Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21677001	Eh
Nuclear Repulsion	286.40506436	Eh
Electronic Energy	-743.62183438	Eh
One Electron Energy	-1211.66106780	Eh
Two Electron Energy	468.03923342	Eh
Potential Energy	-911.68810449	Eh
Kinetic Energy	454.47133447	Eh
Virial Ratio	2.00604094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.31538	0.37206	0.68744
y	1.23795	0.14150	1.37946
z	-0.82423	0.30277	-0.52146
μ [Debye]			4.13571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21677001	Eh
Dispersion correction	-0.00595906	Eh
Final Single Point Energy	-457.18103057	Eh
CPCM Dielectric	-0.13028619	Eh
Nuclear Repulsion	286.40506436	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF49_orca
O	-0.536952	-0.077037	-1.101137
H	0.903534	0.604615	-1.082542
H	-0.862855	-0.023817	-2.004488
H	-0.927170	1.299275	-0.151305
H	0.204542	-1.502472	-0.824391
H	0.943408	-0.490834	1.595268
O	-2.510267	-1.019147	0.383671
H	-2.666358	-0.268728	0.962840
O	1.802851	1.039133	-0.953110
H	1.597939	1.973197	-0.851207
H	-1.766585	-0.703264	-0.200375
H	1.733113	0.555900	0.830012
O	0.710334	-2.335935	-0.602978
H	1.591057	-2.013859	-0.393968
O	-1.058076	2.022252	0.509196
H	-0.412466	1.809342	1.189208
O	1.557324	0.235833	1.735390

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	0.961815
H2	O9	1.007139
H4	O15	0.987975
H5	O13	0.999755
H6	O17	0.961547
O7	H8	0.960692
O7	H11	0.996973
O9	H10	0.961691
H12	O17	0.976245
O13	H14	0.960776
O15	H16	0.961540

Solvation input


CPCM Dielectric	-0.13030984Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21697535	Eh
Nuclear Repulsion	286.37857728	Eh
Electronic Energy	-743.59555263	Eh
One Electron Energy	-1211.57188175	Eh
Two Electron Energy	467.97632912	Eh
Potential Energy	-911.69024199	Eh
Kinetic Energy	454.47326664	Eh
Virial Ratio	2.00603712

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.33770	0.36600	0.70371
y	1.24910	0.13330	1.38240
z	-0.73756	0.30227	-0.43529
μ [Debye]			4.09514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21697535	Eh
Dispersion correction	-0.00596456	Eh
Final Single Point Energy	-457.18119376	Eh
CPCM Dielectric	-0.13030984	Eh
Nuclear Repulsion	286.37857728	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF49_orca
O	-0.533449	-0.073506	-1.103988
H	0.905286	0.606625	-1.087475
H	-0.860282	-0.019936	-2.005647
H	-0.929513	1.289800	-0.146984
H	0.216657	-1.493222	-0.824753
H	0.952489	-0.495329	1.590328
O	-2.505366	-1.023488	0.384791
H	-2.679049	-0.278215	0.966302
O	1.804338	1.042868	-0.956153
H	1.594689	1.976496	-0.854096
H	-1.787508	-0.683317	-0.211719
H	1.738299	0.553905	0.822168
O	0.703457	-2.328992	-0.593289
H	1.588720	-2.021134	-0.371216
O	-1.052966	2.015246	0.511690
H	-0.408867	1.797441	1.190894
O	1.556456	0.239223	1.729222

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	0.960562
H2	O9	1.007893
H4	O15	0.987605
H5	O13	0.994516
H6	O17	0.961059
O7	H8	0.961121
O7	H11	0.993409
O9	H10	0.962304
H12	O17	0.977158
O13	H14	0.963215
O15	H16	0.961052

Solvation input


CPCM Dielectric	-0.13055227Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21711473	Eh
Nuclear Repulsion	286.67652167	Eh
Electronic Energy	-743.89363640	Eh
One Electron Energy	-1212.20361108	Eh
Two Electron Energy	468.30997468	Eh
Potential Energy	-911.70024149	Eh
Kinetic Energy	454.48312676	Eh
Virial Ratio	2.00601560

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.32045	0.35963	0.68008
y	1.23422	0.12083	1.35505
z	-0.74052	0.30196	-0.43855
μ [Debye]			4.01169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21711473	Eh
Dispersion correction	-0.00596875	Eh
Final Single Point Energy	-457.18123753	Eh
CPCM Dielectric	-0.13055227	Eh
Nuclear Repulsion	286.67652167	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF49_orca
O	-0.533185	-0.068373	-1.104739
H	0.904882	0.609564	-1.088526
H	-0.861099	-0.015932	-2.006421
H	-0.925634	1.290235	-0.147513
H	0.218075	-1.492459	-0.824915
H	0.958782	-0.497267	1.587575
O	-2.521510	-1.019720	0.373346
H	-2.678275	-0.278933	0.965362
O	1.804436	1.046298	-0.958548
H	1.593523	1.979487	-0.856390
H	-1.786804	-0.693328	-0.209689
H	1.742411	0.549907	0.814901
O	0.702671	-2.326284	-0.581546
H	1.586524	-2.020059	-0.358542
O	-1.053885	2.008714	0.518733
H	-0.405113	1.790283	1.193558
O	1.557592	0.242340	1.723416

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	0.960889
H2	O9	1.008379
H4	O15	0.988202
H5	O13	0.994649
H6	O17	0.961272
O7	H8	0.961157
O7	H11	0.993103
O9	H10	0.962165
H12	O17	0.976809
O13	H14	0.961614
O15	H16	0.961252

Solvation input


CPCM Dielectric	-0.13026339Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21724630	Eh
Nuclear Repulsion	286.67465944	Eh
Electronic Energy	-743.89190574	Eh
One Electron Energy	-1212.19449287	Eh
Two Electron Energy	468.30258713	Eh
Potential Energy	-911.69928811	Eh
Kinetic Energy	454.48204181	Eh
Virial Ratio	2.00601829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35937	0.35958	0.71895
y	1.20656	0.11265	1.31921
z	-0.73669	0.30176	-0.43493
μ [Debye]			3.97560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2172463	Eh
Dispersion correction	-0.00597004	Eh
Final Single Point Energy	-457.18130433	Eh
CPCM Dielectric	-0.13026339	Eh
Nuclear Repulsion	286.67465944	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF49_orca
O	-0.528958	-0.056765	-1.108808
H	0.905105	0.616619	-1.094329
H	-0.858441	-0.005106	-2.010713
H	-0.923401	1.282476	-0.143073
H	0.209419	-1.496177	-0.809635
H	0.977386	-0.501213	1.575134
O	-2.545113	-1.017688	0.353797
H	-2.687502	-0.287360	0.961806
O	1.806224	1.053159	-0.966021
H	1.593552	1.985572	-0.862729
H	-1.800746	-0.696819	-0.218034
H	1.745252	0.557642	0.801471
O	0.705459	-2.325251	-0.568815
H	1.576107	-2.009348	-0.314050
O	-1.048100	1.994559	0.533029
H	-0.394740	1.767725	1.201252
O	1.571912	0.242474	1.709744

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	0.961593
H2	O9	1.009478
H4	O15	0.989811
H5	O13	0.995698
H6	O17	0.961588
O7	H8	0.960900
O7	H11	0.991983
O9	H10	0.961921
H12	O17	0.976902
O13	H14	0.960587
O15	H16	0.961694

Solvation input


CPCM Dielectric	-0.12995425Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21743192	Eh
Nuclear Repulsion	286.57139323	Eh
Electronic Energy	-743.78882515	Eh
One Electron Energy	-1211.96605852	Eh
Two Electron Energy	468.17723337	Eh
Potential Energy	-911.69217160	Eh
Kinetic Energy	454.47473968	Eh
Virial Ratio	2.00603486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.34676	0.35285	0.69962
y	1.18870	0.09420	1.28290
z	-0.69450	0.30316	-0.39134
μ [Debye]			3.84512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21743192	Eh
Dispersion correction	-0.00597103	Eh
Final Single Point Energy	-457.18138677	Eh
CPCM Dielectric	-0.12995425	Eh
Nuclear Repulsion	286.57139323	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF49_orca
O	-0.528275	-0.045666	-1.113716
H	0.900387	0.625625	-1.104641
H	-0.858830	0.008598	-2.015006
H	-0.913711	1.271935	-0.136242
H	0.219318	-1.485085	-0.801668
H	1.004874	-0.503331	1.560784
O	-2.571800	-1.018405	0.329584
H	-2.707799	-0.298068	0.949838
O	1.804066	1.060611	-0.976420
H	1.592648	1.993228	-0.871369
H	-1.822155	-0.698127	-0.231246
H	1.757714	0.566215	0.785731
O	0.696929	-2.317781	-0.541023
H	1.562506	-2.012046	-0.256796
O	-1.045831	1.970138	0.555660
H	-0.380488	1.741826	1.212010
O	1.593895	0.244873	1.694495

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	0.961527
H2	O9	1.011083
H4	O15	0.991802
H5	O13	0.994701
H6	O17	0.961579
O7	H8	0.960258
O7	H11	0.989483
O9	H10	0.962033
H12	O17	0.977727
O13	H14	0.960980
O15	H16	0.962083

Solvation input


CPCM Dielectric	-0.13009169Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21760683	Eh
Nuclear Repulsion	286.59025030	Eh
Electronic Energy	-743.80785713	Eh
One Electron Energy	-1212.00861297	Eh
Two Electron Energy	468.20075584	Eh
Potential Energy	-911.69030512	Eh
Kinetic Energy	454.47269829	Eh
Virial Ratio	2.00603977

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.37640	0.34586	0.72226
y	1.18092	0.07348	1.25440
z	-0.68420	0.30107	-0.38313
μ [Debye]			3.80588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21760683	Eh
Dispersion correction	-0.00596999	Eh
Final Single Point Energy	-457.18143307	Eh
CPCM Dielectric	-0.13009169	Eh
Nuclear Repulsion	286.5902503	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF49_orca
O	-0.526951	-0.042692	-1.114996
H	0.898984	0.628376	-1.108010
H	-0.856887	0.015441	-2.016244
H	-0.918933	1.257432	-0.124164
H	0.215696	-1.483515	-0.790655
H	1.022047	-0.500502	1.559234
O	-2.586411	-1.019236	0.313120
H	-2.720532	-0.303241	0.938190
O	1.802398	1.066137	-0.982191
H	1.590517	1.998593	-0.876352
H	-1.832923	-0.698935	-0.241276
H	1.770206	0.566052	0.776996
O	0.693212	-2.315106	-0.527026
H	1.553924	-2.006066	-0.236162
O	-1.033520	1.965311	0.560561
H	-0.376599	1.726573	1.220848
O	1.609241	0.249944	1.688064

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	0.961502
H2	O9	1.011742
H4	O15	0.991499
H5	O13	0.994518
H6	O17	0.961542
O7	H8	0.959870
O7	H11	0.988783
O9	H10	0.962065
H12	O17	0.977691
O13	H14	0.959652
O15	H16	0.961520

Solvation input


CPCM Dielectric	-0.12993655Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21764723	Eh
Nuclear Repulsion	286.55914700	Eh
Electronic Energy	-743.77679422	Eh
One Electron Energy	-1211.93921789	Eh
Two Electron Energy	468.16242367	Eh
Potential Energy	-911.69677197	Eh
Kinetic Energy	454.47912474	Eh
Virial Ratio	2.00602563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35503	0.34079	0.69582
y	1.15573	0.06648	1.22222
z	-0.65793	0.30167	-0.35626
μ [Debye]			3.68771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21764723	Eh
Dispersion correction	-0.00596773	Eh
Final Single Point Energy	-457.18144837	Eh
CPCM Dielectric	-0.12993655	Eh
Nuclear Repulsion	286.559147	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF49_orca
O	-0.526951	-0.042692	-1.114996
H	0.898984	0.628376	-1.108010
H	-0.856887	0.015441	-2.016244
H	-0.918933	1.257432	-0.124164
H	0.215696	-1.483515	-0.790655
H	1.022047	-0.500502	1.559234
O	-2.586411	-1.019236	0.313120
H	-2.720532	-0.303241	0.938190
O	1.802398	1.066137	-0.982191
H	1.590517	1.998593	-0.876352
H	-1.832923	-0.698935	-0.241276
H	1.770206	0.566052	0.776996
O	0.693212	-2.315106	-0.527026
H	1.553924	-2.006066	-0.236162
O	-1.033520	1.965311	0.560561
H	-0.376599	1.726573	1.220848
O	1.609241	0.249944	1.688064

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	0.961502
H2	O9	1.011742
H4	O15	0.991499
H5	O13	0.994518
H6	O17	0.961542
O7	H8	0.959870
O7	H11	0.988783
O9	H10	0.962065
H12	O17	0.977691
O13	H14	0.959652
O15	H16	0.961520

Solvation input


CPCM Dielectric	-0.12993673Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-457.21762496	Eh
Nuclear Repulsion	286.55914700	Eh
Electronic Energy	-743.77677195	Eh
One Electron Energy	-1211.93802702	Eh
Two Electron Energy	468.16125507	Eh
Potential Energy	-911.69523191	Eh
Kinetic Energy	454.47760695	Eh
Virial Ratio	2.00602894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35503	0.34056	0.69559
y	1.15573	0.06609	1.22182
z	-0.65793	0.30157	-0.35636
μ [Debye]			3.68665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.21762496	Eh
Dispersion correction	-0.00596773	Eh
Final Single Point Energy	-457.1814261	Eh
CPCM Dielectric	-0.12993673	Eh
Nuclear Repulsion	286.559147	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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