/6H2O/6Agua-solo/acidity/water CONF15

Title:	/6H2O/6Agua-solo/acidity/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498860
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 CONF15_orca
O	-0.162189	-0.177312	-0.832564
H	0.295159	2.371774	1.231723
H	-0.022758	0.080601	-1.749613
H	-0.811061	1.154872	-0.196048
H	0.317538	-1.820963	-0.948652
H	1.242417	-0.044034	-0.069689
O	-2.582687	-1.261998	-0.664482
H	-1.689444	-0.833788	-0.734232
O	1.163547	2.410205	1.671444
H	1.611263	1.623013	1.314166
H	-2.377933	-2.194461	-0.557552
H	1.964952	-0.573977	1.195374
O	0.649036	-2.750372	-0.999011
H	1.517404	-2.700915	-0.592970
O	-1.210502	1.978150	0.218652
H	-1.855561	1.634951	0.843248
O	2.096640	0.032122	0.458294

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	0.962777
H2	O9	0.974130
H4	O15	1.004647
H5	O13	0.988043
H6	O17	1.007106
O7	H11	0.960648
O7	H8	0.993032
O9	H10	0.973534
H12	O17	0.963320
O13	H14	0.959885
O15	H16	0.961253

Solvation input


CPCM Dielectric	-0.13027014Eh
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	-457.22111240	Eh
Nuclear Repulsion	275.96309507	Eh
Electronic Energy	-733.18420747	Eh
One Electron Energy	-1190.82251692	Eh
Two Electron Energy	457.63830945	Eh
Potential Energy	-911.70115444	Eh
Kinetic Energy	454.48004204	Eh
Virial Ratio	2.00603122

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23239	0.05101	0.28341
y	-1.45022	0.06280	-1.38742
z	0.00544	0.20085	0.20629
μ [Debye]			3.63735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2211124	Eh
Dispersion correction	-0.00542782	Eh
Final Single Point Energy	-457.18284798	Eh
CPCM Dielectric	-0.13027014	Eh
Nuclear Repulsion	275.96309507	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF15_orca
O	-0.161696	-0.180273	-0.827837
H	0.295045	2.373096	1.229938
H	-0.020597	0.079376	-1.743871
H	-0.815798	1.150619	-0.198215
H	0.317273	-1.819605	-0.947830
H	1.239706	-0.039407	-0.065649
O	-2.581723	-1.257887	-0.656994
H	-1.687330	-0.837949	-0.755443
O	1.160965	2.408415	1.674404
H	1.611041	1.624816	1.312757
H	-2.383245	-2.192111	-0.557356
H	1.975096	-0.578650	1.187601
O	0.649522	-2.748383	-1.000861
H	1.514088	-2.701658	-0.585581
O	-1.210469	1.975448	0.217542
H	-1.852114	1.635531	0.847740
O	2.096041	0.036496	0.457793

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	0.962520
H2	O9	0.973969
H4	O15	1.004471
H5	O13	0.987841
H6	O17	1.006510
O7	H11	0.960258
O7	H8	0.992965
O9	H10	0.973337
H12	O17	0.962108
O13	H14	0.960268
O15	H16	0.961458

Solvation input


CPCM Dielectric	-0.13035919Eh
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	-457.22114151	Eh
Nuclear Repulsion	276.13141669	Eh
Electronic Energy	-733.35255820	Eh
One Electron Energy	-1191.16800576	Eh
Two Electron Energy	457.81544756	Eh
Potential Energy	-911.70907937	Eh
Kinetic Energy	454.48793787	Eh
Virial Ratio	2.00601381

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23525	0.05181	0.28706
y	-1.45741	0.06336	-1.39405
z	-0.02240	0.19989	0.17749
μ [Debye]			3.64576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22114151	Eh
Dispersion correction	-0.00543042	Eh
Final Single Point Energy	-457.18283426	Eh
CPCM Dielectric	-0.13035919	Eh
Nuclear Repulsion	276.13141669	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF15_orca
O	-0.161807	-0.185631	-0.823129
H	0.292456	2.372050	1.229878
H	-0.020740	0.074916	-1.738583
H	-0.817739	1.145588	-0.200370
H	0.316816	-1.817534	-0.946638
H	1.236729	-0.036452	-0.063078
O	-2.583095	-1.256348	-0.685264
H	-1.687672	-0.833652	-0.743323
O	1.158707	2.410479	1.672869
H	1.608003	1.624190	1.316706
H	-2.388775	-2.187153	-0.553373
H	1.995772	-0.584811	1.172619
O	0.650817	-2.745434	-1.003487
H	1.508176	-2.702941	-0.571484
O	-1.211819	1.970989	0.214632
H	-1.845140	1.633327	0.854941
O	2.095286	0.046370	0.454463

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	0.962206
H2	O9	0.973709
H4	O15	1.004397
H5	O13	0.987819
H6	O17	1.005897
O7	H11	0.959976
O7	H8	0.991880
O9	H10	0.973124
H12	O17	0.961270
O13	H14	0.960987
O15	H16	0.961825

Solvation input


CPCM Dielectric	-0.13074909Eh
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	-457.22124432	Eh
Nuclear Repulsion	276.27624709	Eh
Electronic Energy	-733.49749142	Eh
One Electron Energy	-1191.45318373	Eh
Two Electron Energy	457.95569232	Eh
Potential Energy	-911.71798181	Eh
Kinetic Energy	454.49673749	Eh
Virial Ratio	2.00599456

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.24623	0.05114	0.29737
y	-1.47308	0.06513	-1.40795
z	0.05781	0.19667	0.25448
μ [Debye]			3.71442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22124432	Eh
Dispersion correction	-0.0054346	Eh
Final Single Point Energy	-457.18287356	Eh
CPCM Dielectric	-0.13074909	Eh
Nuclear Repulsion	276.27624709	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF15_orca
O	-0.162314	-0.185120	-0.823307
H	0.291748	2.372592	1.228672
H	-0.019900	0.075244	-1.738816
H	-0.814119	1.146810	-0.197006
H	0.317306	-1.816676	-0.946418
H	1.238704	-0.038812	-0.065573
O	-2.584642	-1.255101	-0.682664
H	-1.688418	-0.834432	-0.748846
O	1.156948	2.409622	1.674047
H	1.606581	1.623288	1.317582
H	-2.391896	-2.186980	-0.557169
H	2.001569	-0.583814	1.170194
O	0.649809	-2.745893	-0.999065
H	1.506891	-2.703194	-0.567662
O	-1.214379	1.970899	0.215116
H	-1.845224	1.630878	0.856229
O	2.097303	0.048639	0.452127

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	0.962407
H2	O9	0.973808
H4	O15	1.004577
H5	O13	0.988319
H6	O17	1.006406
O7	H11	0.959843
O7	H8	0.992250
O9	H10	0.973426
H12	O17	0.961656
O13	H14	0.960480
O15	H16	0.961564

Solvation input


CPCM Dielectric	-0.13079663Eh
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	-457.22118300	Eh
Nuclear Repulsion	276.23291521	Eh
Electronic Energy	-733.45409821	Eh
One Electron Energy	-1191.36711409	Eh
Two Electron Energy	457.91301587	Eh
Potential Energy	-911.71394283	Eh
Kinetic Energy	454.49275983	Eh
Virial Ratio	2.00600323

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25899	0.05199	0.31097
y	-1.47932	0.06511	-1.41421
z	0.04318	0.19553	0.23870
μ [Debye]			3.73018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.221183	Eh
Dispersion correction	-0.00543327	Eh
Final Single Point Energy	-457.18282307	Eh
CPCM Dielectric	-0.13079663	Eh
Nuclear Repulsion	276.23291521	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF15_orca
O	-0.161540	-0.184930	-0.822276
H	0.290180	2.370771	1.231260
H	-0.018340	0.074581	-1.738335
H	-0.818796	1.142498	-0.191227
H	0.315274	-1.816550	-0.933576
H	1.243748	-0.030889	-0.070171
O	-2.588260	-1.254082	-0.694650
H	-1.689728	-0.836204	-0.763443
O	1.155878	2.406513	1.676013
H	1.605886	1.621631	1.315012
H	-2.398390	-2.184955	-0.554326
H	2.012360	-0.583160	1.161161
O	0.652984	-2.744273	-1.000198
H	1.501752	-2.706494	-0.552812
O	-1.215728	1.969265	0.219285
H	-1.847079	1.632747	0.860856
O	2.105868	0.051535	0.444396

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	0.962817
H2	O9	0.973918
H4	O15	1.004798
H5	O13	0.989523
H6	O17	1.007385
O7	H11	0.960347
O7	H8	0.993335
O9	H10	0.974099
H12	O17	0.961943
O13	H14	0.960202
O15	H16	0.960969

Solvation input


CPCM Dielectric	-0.13093584Eh
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	-457.22124030	Eh
Nuclear Repulsion	276.09606251	Eh
Electronic Energy	-733.31730281	Eh
One Electron Energy	-1191.09080193	Eh
Two Electron Energy	457.77349912	Eh
Potential Energy	-911.70401497	Eh
Kinetic Energy	454.48277467	Eh
Virial Ratio	2.00602546

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.24366	0.05024	0.29390
y	-1.48161	0.06698	-1.41462
z	0.07535	0.19588	0.27123
μ [Debye]			3.73662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2212403	Eh
Dispersion correction	-0.0054295	Eh
Final Single Point Energy	-457.18289339	Eh
CPCM Dielectric	-0.13093584	Eh
Nuclear Repulsion	276.09606251	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF15_orca
O	-0.160878	-0.185668	-0.820496
H	0.289371	2.368966	1.233022
H	-0.018730	0.074928	-1.736416
H	-0.822759	1.139887	-0.190334
H	0.317834	-1.814819	-0.940173
H	1.246234	-0.028583	-0.072099
O	-2.589693	-1.253709	-0.704237
H	-1.690497	-0.835859	-0.766132
O	1.155452	2.405123	1.676961
H	1.606183	1.621472	1.314109
H	-2.400576	-2.183632	-0.555546
H	2.019650	-0.582866	1.155299
O	0.648295	-2.746332	-0.986725
H	1.500069	-2.705690	-0.546833
O	-1.216011	1.967584	0.221795
H	-1.847263	1.632586	0.864283
O	2.109398	0.054616	0.440501

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	0.962822
H2	O9	0.973902
H4	O15	1.004778
H5	O13	0.989489
H6	O17	1.007340
O7	H11	0.960537
O7	H8	0.993470
O9	H10	0.974130
H12	O17	0.961964
O13	H14	0.959518
O15	H16	0.960986

Solvation input


CPCM Dielectric	-0.13094855Eh
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	-457.22125825	Eh
Nuclear Repulsion	276.10432949	Eh
Electronic Energy	-733.32558774	Eh
One Electron Energy	-1191.11214469	Eh
Two Electron Energy	457.78655696	Eh
Potential Energy	-911.70714660	Eh
Kinetic Energy	454.48588835	Eh
Virial Ratio	2.00601860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.24994	0.04952	0.29946
y	-1.47586	0.06830	-1.40756
z	0.06291	0.19607	0.25898
μ [Debye]			3.71658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22125825	Eh
Dispersion correction	-0.00542893	Eh
Final Single Point Energy	-457.18290621	Eh
CPCM Dielectric	-0.13094855	Eh
Nuclear Repulsion	276.10432949	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF15_orca
O	-0.161736	-0.186397	-0.818979
H	0.288574	2.367904	1.231855
H	-0.019507	0.074548	-1.734515
H	-0.819646	1.142093	-0.191383
H	0.316717	-1.814050	-0.936435
H	1.246922	-0.033845	-0.073943
O	-2.590573	-1.252117	-0.709041
H	-1.691663	-0.834444	-0.765568
O	1.153424	2.404347	1.678115
H	1.606032	1.622229	1.315391
H	-2.402382	-2.181851	-0.561883
H	2.030868	-0.582038	1.147925
O	0.648577	-2.744379	-0.987313
H	1.494925	-2.707210	-0.534502
O	-1.218856	1.966010	0.222232
H	-1.844802	1.626049	0.868040
O	2.109268	0.061195	0.436687

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	0.962563
H2	O9	0.973880
H4	O15	1.004632
H5	O13	0.989056
H6	O17	1.006686
O7	H11	0.959936
O7	H8	0.992817
O9	H10	0.973720
H12	O17	0.962161
O13	H14	0.960585
O15	H16	0.961483

Solvation input


CPCM Dielectric	-0.13114071Eh
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	-457.22130140	Eh
Nuclear Repulsion	276.16671171	Eh
Electronic Energy	-733.38801312	Eh
One Electron Energy	-1191.23687503	Eh
Two Electron Energy	457.84886191	Eh
Potential Energy	-911.71079121	Eh
Kinetic Energy	454.48948981	Eh
Virial Ratio	2.00601073

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26537	0.05011	0.31549
y	-1.49260	0.06773	-1.42487
z	0.07718	0.19515	0.27233
μ [Debye]			3.77349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2213014	Eh
Dispersion correction	-0.00543065	Eh
Final Single Point Energy	-457.18292484	Eh
CPCM Dielectric	-0.13114071	Eh
Nuclear Repulsion	276.16671171	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF15_orca
O	-0.161736	-0.186397	-0.818979
H	0.288574	2.367904	1.231855
H	-0.019507	0.074548	-1.734515
H	-0.819646	1.142093	-0.191383
H	0.316717	-1.814050	-0.936435
H	1.246922	-0.033845	-0.073943
O	-2.590573	-1.252117	-0.709041
H	-1.691663	-0.834444	-0.765568
O	1.153424	2.404347	1.678115
H	1.606032	1.622229	1.315391
H	-2.402382	-2.181851	-0.561883
H	2.030868	-0.582038	1.147925
O	0.648577	-2.744379	-0.987313
H	1.494925	-2.707210	-0.534502
O	-1.218856	1.966010	0.222232
H	-1.844802	1.626049	0.868040
O	2.109268	0.061195	0.436687

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	0.962563
H2	O9	0.973880
H4	O15	1.004632
H5	O13	0.989056
H6	O17	1.006686
O7	H11	0.959936
O7	H8	0.992817
O9	H10	0.973720
H12	O17	0.962161
O13	H14	0.960585
O15	H16	0.961483

Solvation input


CPCM Dielectric	-0.13114031Eh
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	-457.22129801	Eh
Nuclear Repulsion	276.16671171	Eh
Electronic Energy	-733.38800973	Eh
One Electron Energy	-1191.23649042	Eh
Two Electron Energy	457.84848069	Eh
Potential Energy	-911.71051893	Eh
Kinetic Energy	454.48922092	Eh
Virial Ratio	2.00601131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26537	0.05007	0.31544
y	-1.49260	0.06776	-1.42484
z	0.07718	0.19502	0.27221
μ [Debye]			3.77332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22129801	Eh
Dispersion correction	-0.00543065	Eh
Final Single Point Energy	-457.18292145	Eh
CPCM Dielectric	-0.13114031	Eh
Nuclear Repulsion	276.16671171	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