/6H2O/6Agua-solo/acidity/water CONF41_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498904
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF41_orca
O	0.738894	0.058507	-1.378540
H	1.438209	0.517712	1.466798
H	0.817697	0.004227	-2.332872
H	-0.365951	0.960758	-0.848833
H	0.242571	-1.209867	-0.580764
H	1.928171	0.560383	-0.582642
O	-2.874481	-0.611861	-0.268808
H	-2.293343	0.181237	-0.293934
O	0.735626	0.184050	2.057375
H	0.376201	-0.562529	1.559410
H	-2.850064	-0.940560	-1.173911
H	3.212820	0.123202	0.201956
O	-0.130166	-1.903776	0.046328
H	-1.070449	-1.683688	0.076716
O	-1.086700	1.490490	-0.354507
H	-0.789756	1.454169	0.562203
O	2.633164	0.881221	0.080429

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	0.959117
H2	O9	0.976593
H4	O15	1.021985
H5	O13	1.006820
H6	O17	1.019615
O7	H8	0.983543
O7	H11	0.963250
O9	H10	0.966714
H12	O17	0.961958
O13	H14	0.966175
O15	H16	0.964288

Solvation input


CPCM Dielectric	-0.12483036Eh
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	-457.22501959	Eh
Nuclear Repulsion	290.65924763	Eh
Electronic Energy	-747.88426722	Eh
One Electron Energy	-1220.72375488	Eh
Two Electron Energy	472.83948766	Eh
Potential Energy	-911.67257335	Eh
Kinetic Energy	454.44755376	Eh
Virial Ratio	2.00611174

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.51769	-0.34976	0.16793
y	-0.65181	0.04854	-0.60326
z	-1.91569	0.32307	-1.59262
μ [Debye]			4.34980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22501959	Eh
Dispersion correction	-0.00603152	Eh
Final Single Point Energy	-457.18418655	Eh
CPCM Dielectric	-0.12483036	Eh
Nuclear Repulsion	290.65924763	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF41_orca
O	0.741762	0.060914	-1.377388
H	1.441311	0.514554	1.470125
H	0.821475	0.007960	-2.332210
H	-0.372316	0.951656	-0.851874
H	0.243352	-1.205720	-0.576511
H	1.930477	0.560727	-0.582865
O	-2.872659	-0.608599	-0.266670
H	-2.287739	0.180564	-0.297754
O	0.741721	0.173000	2.059102
H	0.373165	-0.561128	1.545885
H	-2.861523	-0.936271	-1.170858
H	3.214528	0.125842	0.204009
O	-0.129302	-1.900216	0.051109
H	-1.069165	-1.678461	0.082169
O	-1.093298	1.483376	-0.359134
H	-0.792983	1.453073	0.556023
O	2.633629	0.882389	0.083302

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	0.959606
H2	O9	0.976207
H4	O15	1.022416
H5	O13	1.007523
H6	O17	1.020621
O7	H8	0.982790
O7	H11	0.961795
O9	H10	0.968591
H12	O17	0.961445
O13	H14	0.966169
O15	H16	0.963649

Solvation input


CPCM Dielectric	-0.12495250Eh
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	-457.22519427	Eh
Nuclear Repulsion	290.79989034	Eh
Electronic Energy	-748.02508462	Eh
One Electron Energy	-1220.99259187	Eh
Two Electron Energy	472.96750725	Eh
Potential Energy	-911.67595597	Eh
Kinetic Energy	454.45076170	Eh
Virial Ratio	2.00610502

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.50455	-0.35095	0.15360
y	-0.63333	0.04799	-0.58534
z	-1.93479	0.31559	-1.61920
μ [Debye]			4.39372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22519427	Eh
Dispersion correction	-0.0060368	Eh
Final Single Point Energy	-457.18421912	Eh
CPCM Dielectric	-0.1249525	Eh
Nuclear Repulsion	290.79989034	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF41_orca
O	0.747118	0.063978	-1.375029
H	1.453586	0.498045	1.476051
H	0.827351	0.012905	-2.330507
H	-0.370655	0.947382	-0.855505
H	0.244241	-1.198080	-0.569004
H	1.933142	0.563709	-0.582691
O	-2.874210	-0.603460	-0.263895
H	-2.282878	0.180581	-0.298797
O	0.734053	0.169067	2.047488
H	0.383969	-0.576923	1.534547
H	-2.876321	-0.929791	-1.166787
H	3.217597	0.129666	0.205400
O	-0.128308	-1.888015	0.065070
H	-1.069010	-1.668380	0.088728
O	-1.106791	1.466923	-0.369854
H	-0.806724	1.450637	0.545086
O	2.636265	0.885397	0.086270

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	0.960200
H2	O9	0.975958
H4	O15	1.023560
H5	O13	1.008391
H6	O17	1.022435
O7	H8	0.982656
O7	H11	0.960057
O9	H10	0.970654
H12	O17	0.960868
O13	H14	0.966292
O15	H16	0.963027

Solvation input


CPCM Dielectric	-0.12487090Eh
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	-457.22561394	Eh
Nuclear Repulsion	291.25880115	Eh
Electronic Energy	-748.48441508	Eh
One Electron Energy	-1221.94194155	Eh
Two Electron Energy	473.45752647	Eh
Potential Energy	-911.68145863	Eh
Kinetic Energy	454.45584469	Eh
Virial Ratio	2.00609469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.53722	-0.34987	0.18736
y	-0.64055	0.04497	-0.59558
z	-1.93405	0.30212	-1.63193
μ [Debye]			4.44124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22561394	Eh
Dispersion correction	-0.00604614	Eh
Final Single Point Energy	-457.18425809	Eh
CPCM Dielectric	-0.1248709	Eh
Nuclear Repulsion	291.25880115	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF41_orca
O	0.752355	0.066665	-1.371733
H	1.446548	0.498155	1.468813
H	0.833761	0.015435	-2.327051
H	-0.370767	0.943013	-0.860693
H	0.247110	-1.192951	-0.563691
H	1.935024	0.567433	-0.579548
O	-2.874090	-0.602224	-0.259591
H	-2.282692	0.183496	-0.301033
O	0.743720	0.150273	2.049216
H	0.387246	-0.586550	1.526151
H	-2.890044	-0.927439	-1.163208
H	3.221321	0.129835	0.205599
O	-0.127547	-1.876322	0.076429
H	-1.069232	-1.658503	0.091377
O	-1.114529	1.458119	-0.379473
H	-0.817096	1.448174	0.536618
O	2.641327	0.887020	0.088458

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	0.960148
H2	O9	0.975631
H4	O15	1.024738
H5	O13	1.008522
H6	O17	1.023343
O7	H8	0.984289
O7	H11	0.960491
O9	H10	0.971380
H12	O17	0.960960
O13	H14	0.966664
O15	H16	0.963218

Solvation input


CPCM Dielectric	-0.12492792Eh
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	-457.22588506	Eh
Nuclear Repulsion	291.43092003	Eh
Electronic Energy	-748.65680509	Eh
One Electron Energy	-1222.28551381	Eh
Two Electron Energy	473.62870872	Eh
Potential Energy	-911.68149148	Eh
Kinetic Energy	454.45560642	Eh
Virial Ratio	2.00609582

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.50600	-0.35368	0.15232
y	-0.61590	0.04181	-0.57409
z	-1.96555	0.28782	-1.67773
μ [Debye]			4.52380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22588506	Eh
Dispersion correction	-0.00605118	Eh
Final Single Point Energy	-457.18430688	Eh
CPCM Dielectric	-0.12492792	Eh
Nuclear Repulsion	291.43092003	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF41_orca
O	0.756426	0.070804	-1.368483
H	1.449002	0.489162	1.470366
H	0.840330	0.017973	-2.323093
H	-0.378744	0.932546	-0.868298
H	0.252147	-1.188339	-0.558284
H	1.937873	0.567927	-0.576508
O	-2.871170	-0.604209	-0.252697
H	-2.282766	0.186224	-0.307408
O	0.746274	0.136034	2.048302
H	0.389080	-0.595969	1.519109
H	-2.908292	-0.928432	-1.157922
H	3.227077	0.134944	0.206831
O	-0.128858	-1.867712	0.081789
H	-1.069682	-1.644550	0.094324
O	-1.118286	1.456892	-0.388841
H	-0.822731	1.449451	0.528302
O	2.644721	0.890865	0.089256

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	0.959745
H2	O9	0.975980
H4	O15	1.025544
H5	O13	1.008170
H6	O17	1.023311
O7	H8	0.986913
O7	H11	0.962253
O9	H10	0.971319
H12	O17	0.961446
O13	H14	0.967010
O15	H16	0.963618

Solvation input


CPCM Dielectric	-0.12521302Eh
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	-457.22609700	Eh
Nuclear Repulsion	291.54712403	Eh
Electronic Energy	-748.77322103	Eh
One Electron Energy	-1222.53191220	Eh
Two Electron Energy	473.75869116	Eh
Potential Energy	-911.67706581	Eh
Kinetic Energy	454.45096881	Eh
Virial Ratio	2.00610655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.48725	-0.36009	0.12716
y	-0.61388	0.03771	-0.57617
z	-1.97979	0.27904	-1.70075
μ [Debye]			4.57573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.226097	Eh
Dispersion correction	-0.00605284	Eh
Final Single Point Energy	-457.18432702	Eh
CPCM Dielectric	-0.12521302	Eh
Nuclear Repulsion	291.54712403	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF41_orca
O	0.758069	0.071107	-1.368182
H	1.450996	0.484543	1.474290
H	0.843160	0.017314	-2.322458
H	-0.371810	0.937347	-0.869804
H	0.250840	-1.187344	-0.557996
H	1.939225	0.569857	-0.576430
O	-2.871086	-0.608318	-0.249554
H	-2.282889	0.182799	-0.307030
O	0.749806	0.126815	2.051345
H	0.386451	-0.597326	1.515250
H	-2.914888	-0.930320	-1.155299
H	3.229212	0.137572	0.206105
O	-0.131147	-1.865203	0.082507
H	-1.071609	-1.639944	0.096207
O	-1.120165	1.454955	-0.395075
H	-0.827293	1.456939	0.523388
O	2.645523	0.892811	0.089502

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	0.959571
H2	O9	0.976027
H4	O15	1.026314
H5	O13	1.007795
H6	O17	1.023045
O7	H8	0.987494
O7	H11	0.962277
O9	H10	0.971496
H12	O17	0.961600
O13	H14	0.967160
O15	H16	0.964029

Solvation input


CPCM Dielectric	-0.12525112Eh
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	-457.22610138	Eh
Nuclear Repulsion	291.47956739	Eh
Electronic Energy	-748.70566877	Eh
One Electron Energy	-1222.39943734	Eh
Two Electron Energy	473.69376857	Eh
Potential Energy	-911.67182889	Eh
Kinetic Energy	454.44572751	Eh
Virial Ratio	2.00611816

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.48275	-0.36451	0.11824
y	-0.58887	0.03586	-0.55301
z	-1.98267	0.27535	-1.70732
μ [Debye]			4.57153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22610138	Eh
Dispersion correction	-0.00604837	Eh
Final Single Point Energy	-457.18434592	Eh
CPCM Dielectric	-0.12525112	Eh
Nuclear Repulsion	291.47956739	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF41_orca
O	0.758069	0.071107	-1.368182
H	1.450996	0.484543	1.474290
H	0.843160	0.017314	-2.322458
H	-0.371810	0.937347	-0.869804
H	0.250840	-1.187344	-0.557996
H	1.939225	0.569857	-0.576430
O	-2.871086	-0.608318	-0.249554
H	-2.282889	0.182799	-0.307030
O	0.749806	0.126815	2.051345
H	0.386451	-0.597326	1.515250
H	-2.914888	-0.930320	-1.155299
H	3.229212	0.137572	0.206105
O	-0.131147	-1.865203	0.082507
H	-1.071609	-1.639944	0.096207
O	-1.120165	1.454955	-0.395075
H	-0.827293	1.456939	0.523388
O	2.645523	0.892811	0.089502

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	0.959571
H2	O9	0.976027
H4	O15	1.026314
H5	O13	1.007795
H6	O17	1.023045
O7	H8	0.987494
O7	H11	0.962277
O9	H10	0.971496
H12	O17	0.961600
O13	H14	0.967160
O15	H16	0.964029

Solvation input


CPCM Dielectric	-0.12525263Eh
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	-457.22612502	Eh
Nuclear Repulsion	291.47956739	Eh
Electronic Energy	-748.70569241	Eh
One Electron Energy	-1222.40077994	Eh
Two Electron Energy	473.69508753	Eh
Potential Energy	-911.67336701	Eh
Kinetic Energy	454.44724199	Eh
Virial Ratio	2.00611486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.48275	-0.36453	0.11822
y	-0.58887	0.03545	-0.55342
z	-1.98267	0.27513	-1.70755
μ [Debye]			4.57238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22612502	Eh
Dispersion correction	-0.00604837	Eh
Final Single Point Energy	-457.18436956	Eh
CPCM Dielectric	-0.12525263	Eh
Nuclear Repulsion	291.47956739	Eh

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