/6H2O/6Agua-solo/acidity/water CONF1

Title:	/6H2O/6Agua-solo/acidity/water CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498852
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 CONF1_orca
O	0.666626	0.260750	-1.473487
H	0.741296	0.657443	1.607496
H	1.041111	0.313483	-2.355678
H	-0.586691	1.083174	-1.206523
H	0.339347	-1.157765	-1.017760
H	1.660134	0.470789	-0.344447
O	-2.090342	-0.717617	0.566111
H	-2.017872	0.091529	0.021711
O	-0.044858	0.684556	2.185983
H	-0.720804	0.186236	1.699333
H	-1.395235	-1.293976	0.187765
H	2.505414	-0.329621	0.699039
O	0.081588	-2.046783	-0.587745
H	0.626460	-2.084644	0.204134
O	-1.439934	1.565780	-0.924717
H	-1.175117	2.074845	-0.152661
O	2.225653	0.567564	0.498359

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	0.959834
H2	O9	0.976433
H4	O15	1.019974
H5	O13	1.020640
H6	O17	1.019558
O7	H11	0.979035
O7	H8	0.977927
O9	H10	0.970595
H12	O17	0.960978
O13	H14	0.961973
O15	H16	0.961949

Solvation input


CPCM Dielectric	-0.12745897Eh
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	-457.22903247	Eh
Nuclear Repulsion	294.92015287	Eh
Electronic Energy	-752.14918533	Eh
One Electron Energy	-1228.97418199	Eh
Two Electron Energy	476.82499666	Eh
Potential Energy	-911.68626743	Eh
Kinetic Energy	454.45723496	Eh
Virial Ratio	2.00609914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.78152	-0.17319	1.60833
y	-0.47440	-0.08560	-0.56000
z	-0.95994	0.26650	-0.69344
μ [Debye]			4.67385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22903247	Eh
Dispersion correction	-0.0062053	Eh
Final Single Point Energy	-457.18715369	Eh
CPCM Dielectric	-0.12745897	Eh
Nuclear Repulsion	294.92015287	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF1_orca
O	0.664919	0.259354	-1.474373
H	0.749895	0.648228	1.620341
H	1.041632	0.312667	-2.355728
H	-0.589492	1.082543	-1.213696
H	0.337790	-1.157551	-1.016135
H	1.652602	0.474170	-0.342525
O	-2.087381	-0.715281	0.566538
H	-2.016594	0.093734	0.021565
O	-0.045507	0.690408	2.184104
H	-0.713155	0.181613	1.699755
H	-1.396938	-1.293609	0.183232
H	2.502654	-0.326694	0.698524
O	0.080580	-2.047082	-0.586535
H	0.628044	-2.086529	0.203615
O	-1.439873	1.568594	-0.928834
H	-1.172041	2.070583	-0.153046
O	2.219642	0.570596	0.500109

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	0.959970
H2	O9	0.975844
H4	O15	1.020069
H5	O13	1.020774
H6	O17	1.020228
O7	H11	0.978825
O7	H8	0.978014
O9	H10	0.969134
H12	O17	0.961558
O13	H14	0.962086
O15	H16	0.962068

Solvation input


CPCM Dielectric	-0.12751730Eh
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	-457.22911252	Eh
Nuclear Repulsion	294.99891991	Eh
Electronic Energy	-752.22803243	Eh
One Electron Energy	-1229.13889919	Eh
Two Electron Energy	476.91086677	Eh
Potential Energy	-911.68901194	Eh
Kinetic Energy	454.45989942	Eh
Virial Ratio	2.00609342

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.79665	-0.17078	1.62586
y	-0.50377	-0.08621	-0.58998
z	-0.95162	0.26451	-0.68711
μ [Debye]			4.73050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22911252	Eh
Dispersion correction	-0.00620633	Eh
Final Single Point Energy	-457.18719327	Eh
CPCM Dielectric	-0.1275173	Eh
Nuclear Repulsion	294.99891991	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF1_orca
O	0.663394	0.256514	-1.475630
H	0.749597	0.651942	1.614996
H	1.042246	0.310970	-2.356138
H	-0.588258	1.085478	-1.219780
H	0.336395	-1.158184	-1.015052
H	1.644585	0.475494	-0.340971
O	-2.085803	-0.713245	0.564597
H	-2.013284	0.095972	0.020256
O	-0.033230	0.671666	2.195156
H	-0.711630	0.186061	1.705258
H	-1.393747	-1.291292	0.184407
H	2.498304	-0.321936	0.701394
O	0.078929	-2.048084	-0.585901
H	0.628660	-2.089554	0.202741
O	-1.438919	1.571141	-0.935293
H	-1.171821	2.068110	-0.155864
O	2.211358	0.574689	0.502731

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	0.960098
H2	O9	0.974573
H4	O15	1.020013
H5	O13	1.020971
H6	O17	1.021227
O7	H11	0.978583
O7	H8	0.977956
O9	H10	0.967491
H12	O17	0.962155
O13	H14	0.962227
O15	H16	0.962200

Solvation input


CPCM Dielectric	-0.12752256Eh
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	-457.22912470	Eh
Nuclear Repulsion	295.02255777	Eh
Electronic Energy	-752.25168247	Eh
One Electron Energy	-1229.17212830	Eh
Two Electron Energy	476.92044584	Eh
Potential Energy	-911.69334704	Eh
Kinetic Energy	454.46422234	Eh
Virial Ratio	2.00608387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.78867	-0.16680	1.62188
y	-0.47067	-0.08461	-0.55527
z	-0.96269	0.25778	-0.70491
μ [Debye]			4.71140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2291247	Eh
Dispersion correction	-0.00620725	Eh
Final Single Point Energy	-457.18720883	Eh
CPCM Dielectric	-0.12752256	Eh
Nuclear Repulsion	295.02255777	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF1_orca
O	0.662809	0.255538	-1.475924
H	0.751976	0.650871	1.617225
H	1.042490	0.310614	-2.355957
H	-0.587438	1.085979	-1.218355
H	0.336579	-1.159325	-1.016407
H	1.644041	0.473685	-0.342592
O	-2.087075	-0.712799	0.563446
H	-2.013702	0.095316	0.017915
O	-0.033486	0.672937	2.195097
H	-0.709652	0.182140	1.706278
H	-1.392389	-1.290632	0.187227
H	2.498149	-0.318523	0.702566
O	0.078007	-2.048517	-0.586265
H	0.627864	-2.090186	0.202199
O	-1.438263	1.572134	-0.935407
H	-1.171219	2.070007	-0.156680
O	2.208085	0.576501	0.502544

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	0.960026
H2	O9	0.975384
H4	O15	1.019956
H5	O13	1.021050
H6	O17	1.021260
O7	H11	0.978785
O7	H8	0.977772
O9	H10	0.968001
H12	O17	0.961880
O13	H14	0.962161
O15	H16	0.962084

Solvation input


CPCM Dielectric	-0.12761518Eh
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	-457.22908856	Eh
Nuclear Repulsion	295.03307957	Eh
Electronic Energy	-752.26216812	Eh
One Electron Energy	-1229.19835447	Eh
Two Electron Energy	476.93618635	Eh
Potential Energy	-911.69228570	Eh
Kinetic Energy	454.46319715	Eh
Virial Ratio	2.00608606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80213	-0.16561	1.63651
y	-0.47808	-0.08458	-0.56265
z	-0.95753	0.25664	-0.70089
μ [Debye]			4.74575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22908856	Eh
Dispersion correction	-0.00620648	Eh
Final Single Point Energy	-457.18717589	Eh
CPCM Dielectric	-0.12761518	Eh
Nuclear Repulsion	295.03307957	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF1_orca
O	0.662524	0.252834	-1.475025
H	0.757512	0.647447	1.620325
H	1.045218	0.307539	-2.353663
H	-0.589175	1.082684	-1.219475
H	0.335768	-1.161833	-1.017069
H	1.639316	0.481225	-0.342755
O	-2.084798	-0.711630	0.564239
H	-2.015184	0.096694	0.018995
O	-0.030136	0.670371	2.198246
H	-0.707319	0.180704	1.707450
H	-1.396514	-1.291635	0.178682
H	2.492879	-0.313851	0.700084
O	0.078036	-2.050609	-0.585099
H	0.627360	-2.090595	0.203620
O	-1.436729	1.574537	-0.936467
H	-1.165713	2.070446	-0.157992
O	2.203733	0.581414	0.502813

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	0.959923
H2	O9	0.977194
H4	O15	1.019981
H5	O13	1.021248
H6	O17	1.021562
O7	H11	0.979181
O7	H8	0.977509
O9	H10	0.969139
H12	O17	0.961260
O13	H14	0.961994
O15	H16	0.961976

Solvation input


CPCM Dielectric	-0.12745252Eh
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	-457.22911121	Eh
Nuclear Repulsion	295.05113371	Eh
Electronic Energy	-752.28024492	Eh
One Electron Energy	-1229.23715001	Eh
Two Electron Energy	476.95690509	Eh
Potential Energy	-911.68964295	Eh
Kinetic Energy	454.46053174	Eh
Virial Ratio	2.00609201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.79605	-0.16569	1.63036
y	-0.48075	-0.08466	-0.56541
z	-0.96994	0.25301	-0.71693
μ [Debye]			4.74966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22911121	Eh
Dispersion correction	-0.00620683	Eh
Final Single Point Energy	-457.18717055	Eh
CPCM Dielectric	-0.12745252	Eh
Nuclear Repulsion	295.05113371	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF1_orca
O	0.662714	0.252563	-1.475411
H	0.756151	0.647806	1.618012
H	1.044852	0.307054	-2.354332
H	-0.586899	1.085057	-1.218752
H	0.335794	-1.161594	-1.016152
H	1.638948	0.480311	-0.342818
O	-2.086866	-0.712467	0.562736
H	-2.013775	0.097014	0.019608
O	-0.030429	0.670063	2.196882
H	-0.707600	0.180177	1.706977
H	-1.394762	-1.290890	0.182074
H	2.493438	-0.312917	0.701075
O	0.077117	-2.050575	-0.585251
H	0.627398	-2.092537	0.202785
O	-1.435864	1.574555	-0.936332
H	-1.167177	2.070023	-0.156682
O	2.203734	0.582098	0.502489

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	0.959948
H2	O9	0.976880
H4	O15	1.019858
H5	O13	1.021213
H6	O17	1.021708
O7	H11	0.979022
O7	H8	0.977543
O9	H10	0.968791
H12	O17	0.961466
O13	H14	0.962066
O15	H16	0.962047

Solvation input


CPCM Dielectric	-0.12758384Eh
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	-457.22914564	Eh
Nuclear Repulsion	295.05536824	Eh
Electronic Energy	-752.28451388	Eh
One Electron Energy	-1229.24158386	Eh
Two Electron Energy	476.95706998	Eh
Potential Energy	-911.69045520	Eh
Kinetic Energy	454.46130955	Eh
Virial Ratio	2.00609037

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80134	-0.16475	1.63659
y	-0.47914	-0.08412	-0.56326
z	-0.96139	0.25251	-0.70888
μ [Debye]			4.75404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22914564	Eh
Dispersion correction	-0.0062076	Eh
Final Single Point Energy	-457.18721792	Eh
CPCM Dielectric	-0.12758384	Eh
Nuclear Repulsion	295.05536824	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF1_orca
O	0.661854	0.252214	-1.476254
H	0.754535	0.650208	1.615783
H	1.045056	0.308276	-2.354716
H	-0.587549	1.085366	-1.219288
H	0.335797	-1.162032	-1.016451
H	1.637658	0.474819	-0.343345
O	-2.084661	-0.711518	0.564639
H	-2.015046	0.094761	0.016249
O	-0.030672	0.669666	2.195470
H	-0.705852	0.177709	1.706564
H	-1.394402	-1.291703	0.183687
H	2.497781	-0.308823	0.703679
O	0.076321	-2.051247	-0.586478
H	0.624715	-2.092919	0.202990
O	-1.434857	1.575961	-0.934082
H	-1.163136	2.071367	-0.155346
O	2.199232	0.583639	0.503808

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	0.960043
H2	O9	0.976200
H4	O15	1.019783
H5	O13	1.021229
H6	O17	1.022191
O7	H11	0.978875
O7	H8	0.977581
O9	H10	0.967946
H12	O17	0.962065
O13	H14	0.962150
O15	H16	0.962127

Solvation input


CPCM Dielectric	-0.12758056Eh
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	-457.22920710	Eh
Nuclear Repulsion	295.14818014	Eh
Electronic Energy	-752.37738723	Eh
One Electron Energy	-1229.43939457	Eh
Two Electron Energy	477.06200734	Eh
Potential Energy	-911.69324295	Eh
Kinetic Energy	454.46403585	Eh
Virial Ratio	2.00608447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80894	-0.16495	1.64399
y	-0.48503	-0.08437	-0.56940
z	-0.96613	0.25091	-0.71522
μ [Debye]			4.78132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2292071	Eh
Dispersion correction	-0.00620943	Eh
Final Single Point Energy	-457.18723648	Eh
CPCM Dielectric	-0.12758056	Eh
Nuclear Repulsion	295.14818014	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF1_orca
O	0.661854	0.252214	-1.476254
H	0.754535	0.650208	1.615783
H	1.045056	0.308276	-2.354716
H	-0.587549	1.085366	-1.219288
H	0.335797	-1.162032	-1.016451
H	1.637658	0.474819	-0.343345
O	-2.084661	-0.711518	0.564639
H	-2.015046	0.094761	0.016249
O	-0.030672	0.669666	2.195470
H	-0.705852	0.177709	1.706564
H	-1.394402	-1.291703	0.183687
H	2.497781	-0.308823	0.703679
O	0.076321	-2.051247	-0.586478
H	0.624715	-2.092919	0.202990
O	-1.434857	1.575961	-0.934082
H	-1.163136	2.071367	-0.155346
O	2.199232	0.583639	0.503808

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	0.960043
H2	O9	0.976200
H4	O15	1.019783
H5	O13	1.021229
H6	O17	1.022191
O7	H11	0.978875
O7	H8	0.977581
O9	H10	0.967946
H12	O17	0.962065
O13	H14	0.962150
O15	H16	0.962127

Solvation input


CPCM Dielectric	-0.12758366Eh
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	-457.22917331	Eh
Nuclear Repulsion	295.14818014	Eh
Electronic Energy	-752.37735345	Eh
One Electron Energy	-1229.43837900	Eh
Two Electron Energy	477.06102555	Eh
Potential Energy	-911.69235324	Eh
Kinetic Energy	454.46317993	Eh
Virial Ratio	2.00608629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80894	-0.16521	1.64372
y	-0.48503	-0.08453	-0.56957
z	-0.96613	0.25065	-0.71548
μ [Debye]			4.78110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22917331	Eh
Dispersion correction	-0.00620943	Eh
Final Single Point Energy	-457.1872027	Eh
CPCM Dielectric	-0.12758366	Eh
Nuclear Repulsion	295.14818014	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