/6H2O/6Agua-solo/acidity/water CONF30_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498888
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF30_orca
O	0.382699	0.479406	-1.433681
H	1.556833	1.137098	-0.715603
H	0.301007	0.609171	-2.381116
H	-0.774613	1.031314	-0.572654
H	0.302265	-0.929212	-0.939375
H	0.835931	-0.923936	1.154447
O	-2.530615	-1.299984	0.208468
H	-1.688172	-1.723957	-0.008948
O	2.268374	1.527878	-0.100333
H	1.894180	2.361849	0.197169
H	-2.293380	-0.354156	0.201766
H	1.622163	0.372991	1.256494
O	0.212053	-1.824134	-0.442019
H	0.863783	-2.416530	-0.826575
O	-1.475817	1.322084	0.102751
H	-1.017113	1.238831	0.944970
O	1.183376	-0.297313	1.810325

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	0.959763
H2	O9	1.018605
H4	O15	1.016074
H5	O13	1.027807
H6	O17	0.971365
O7	H11	0.975149
O7	H8	0.967850
O9	H10	0.961268
H12	O17	0.973946
O13	H14	0.961025
O15	H16	0.962639

Solvation input


CPCM Dielectric	-0.12665973Eh
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	-457.22413001	Eh
Nuclear Repulsion	291.57863994	Eh
Electronic Energy	-748.80276995	Eh
One Electron Energy	-1222.64594328	Eh
Two Electron Energy	473.84317333	Eh
Potential Energy	-911.68711625	Eh
Kinetic Energy	454.46298625	Eh
Virial Ratio	2.00607562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28501	-0.02050	1.26451
y	0.48080	-0.13530	0.34550
z	-1.64359	0.26281	-1.38078
μ [Debye]			4.83938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22413001	Eh
Dispersion correction	-0.00600232	Eh
Final Single Point Energy	-457.18288621	Eh
CPCM Dielectric	-0.12665973	Eh
Nuclear Repulsion	291.57863994	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF30_orca
O	0.382818	0.474178	-1.434966
H	1.542626	1.155487	-0.716446
H	0.299494	0.602727	-2.382412
H	-0.765234	1.040225	-0.569805
H	0.294179	-0.932404	-0.939194
H	0.840618	-0.925681	1.156229
O	-2.525721	-1.302210	0.228779
H	-1.690233	-1.723927	-0.019701
O	2.266165	1.525634	-0.103015
H	1.906987	2.362687	0.204615
H	-2.299191	-0.354363	0.179603
H	1.629712	0.369180	1.257037
O	0.215475	-1.825093	-0.435796
H	0.861521	-2.417896	-0.829356
O	-1.474751	1.317511	0.102870
H	-1.019121	1.237481	0.946653
O	1.177593	-0.292120	1.810961

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	0.959751
H2	O9	1.018241
H4	O15	1.016265
H5	O13	1.027861
H6	O17	0.971404
O7	H11	0.975781
O7	H8	0.968312
O9	H10	0.961407
H12	O17	0.973941
O13	H14	0.961083
O15	H16	0.962275

Solvation input


CPCM Dielectric	-0.12682764Eh
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	-457.22409410	Eh
Nuclear Repulsion	291.68254880	Eh
Electronic Energy	-748.90664290	Eh
One Electron Energy	-1222.89129828	Eh
Two Electron Energy	473.98465539	Eh
Potential Energy	-911.68829195	Eh
Kinetic Energy	454.46419785	Eh
Virial Ratio	2.00607286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28141	-0.01905	1.26235
y	0.50471	-0.13482	0.36989
z	-1.69913	0.26454	-1.43459
μ [Debye]			4.94732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2240941	Eh
Dispersion correction	-0.00600024	Eh
Final Single Point Energy	-457.18282403	Eh
CPCM Dielectric	-0.12682764	Eh
Nuclear Repulsion	291.6825488	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF30_orca
O	0.382587	0.475976	-1.434300
H	1.546779	1.150321	-0.715812
H	0.299407	0.604057	-2.381834
H	-0.769875	1.034877	-0.571091
H	0.298626	-0.930971	-0.938151
H	0.839085	-0.924603	1.155772
O	-2.529039	-1.300490	0.213734
H	-1.688974	-1.723824	-0.013409
O	2.267089	1.526989	-0.102685
H	1.903164	2.362814	0.202264
H	-2.295890	-0.354271	0.191456
H	1.626881	0.371114	1.256829
O	0.214651	-1.824367	-0.436903
H	0.860093	-2.418627	-0.829239
O	-1.474968	1.319849	0.102792
H	-1.018286	1.237085	0.945731
O	1.181617	-0.294523	1.810920

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	0.959763
H2	O9	1.018160
H4	O15	1.016112
H5	O13	1.027841
H6	O17	0.971364
O7	H11	0.974774
O7	H8	0.967737
O9	H10	0.961269
H12	O17	0.973832
O13	H14	0.961076
O15	H16	0.962265

Solvation input


CPCM Dielectric	-0.12674678Eh
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	-457.22414500	Eh
Nuclear Repulsion	291.64297872	Eh
Electronic Energy	-748.86712372	Eh
One Electron Energy	-1222.79187656	Eh
Two Electron Energy	473.92475283	Eh
Potential Energy	-911.69056520	Eh
Kinetic Energy	454.46642020	Eh
Virial Ratio	2.00606805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.28056	-0.01885	1.26172
y	0.49152	-0.13515	0.35637
z	-1.66276	0.26439	-1.39836
μ [Debye]			4.87227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.224145	Eh
Dispersion correction	-0.00600098	Eh
Final Single Point Energy	-457.18289227	Eh
CPCM Dielectric	-0.12674678	Eh
Nuclear Repulsion	291.64297872	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF30_orca
O	0.381929	0.480916	-1.431793
H	1.560594	1.133743	-0.714019
H	0.298342	0.607914	-2.379467
H	-0.776890	1.029008	-0.572113
H	0.305842	-0.927102	-0.935166
H	0.840936	-0.924894	1.155681
O	-2.527789	-1.300456	0.219928
H	-1.690063	-1.723092	-0.018532
O	2.270793	1.530547	-0.101446
H	1.892841	2.362734	0.196153
H	-2.296809	-0.353346	0.188344
H	1.625176	0.373158	1.256397
O	0.214216	-1.821861	-0.437225
H	0.855962	-2.419368	-0.830725
O	-1.476400	1.323071	0.103568
H	-1.018853	1.234846	0.945682
O	1.183113	-0.294409	1.810799

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	0.959792
H2	O9	1.018372
H4	O15	1.016037
H5	O13	1.028073
H6	O17	0.971481
O7	H11	0.975380
O7	H8	0.968127
O9	H10	0.961222
H12	O17	0.973872
O13	H14	0.961090
O15	H16	0.962439

Solvation input


CPCM Dielectric	-0.12662224Eh
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	-457.22413670	Eh
Nuclear Repulsion	291.58219247	Eh
Electronic Energy	-748.80632918	Eh
One Electron Energy	-1222.65586234	Eh
Two Electron Energy	473.84953316	Eh
Potential Energy	-911.68675876	Eh
Kinetic Energy	454.46262206	Eh
Virial Ratio	2.00607644

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27122	-0.01796	1.25326
y	0.45731	-0.13605	0.32126
z	-1.68721	0.26358	-1.42363
μ [Debye]			4.88964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2241367	Eh
Dispersion correction	-0.0060022	Eh
Final Single Point Energy	-457.18287121	Eh
CPCM Dielectric	-0.12662224	Eh
Nuclear Repulsion	291.58219247	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF30_orca
O	0.382152	0.479012	-1.432438
H	1.556322	1.139738	-0.714885
H	0.298109	0.605694	-2.380100
H	-0.773393	1.032858	-0.571825
H	0.302168	-0.928300	-0.935532
H	0.841480	-0.924824	1.156017
O	-2.529076	-1.300806	0.213027
H	-1.688864	-1.723393	-0.015660
O	2.270172	1.529360	-0.102300
H	1.897401	2.362757	0.198458
H	-2.296103	-0.354243	0.192872
H	1.625767	0.373120	1.256998
O	0.215246	-1.822361	-0.435519
H	0.855531	-2.419490	-0.832010
O	-1.476775	1.321264	0.102325
H	-1.020607	1.235348	0.945406
O	1.183412	-0.294329	1.811240

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	0.959779
H2	O9	1.018159
H4	O15	1.016072
H5	O13	1.028063
H6	O17	0.971472
O7	H11	0.975020
O7	H8	0.967902
O9	H10	0.961231
H12	O17	0.973833
O13	H14	0.961110
O15	H16	0.962422

Solvation input


CPCM Dielectric	-0.12668867Eh
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	-457.22414646	Eh
Nuclear Repulsion	291.59161555	Eh
Electronic Energy	-748.81576201	Eh
One Electron Energy	-1222.68037290	Eh
Two Electron Energy	473.86461089	Eh
Potential Energy	-911.68857879	Eh
Kinetic Energy	454.46443233	Eh
Virial Ratio	2.00607245

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27295	-0.01762	1.25534
y	0.47080	-0.13512	0.33567
z	-1.66936	0.26346	-1.40591
μ [Debye]			4.86615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22414646	Eh
Dispersion correction	-0.00600081	Eh
Final Single Point Energy	-457.18288641	Eh
CPCM Dielectric	-0.12668867	Eh
Nuclear Repulsion	291.59161555	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF30_orca
O	0.382152	0.479012	-1.432438
H	1.556322	1.139738	-0.714885
H	0.298109	0.605694	-2.380100
H	-0.773393	1.032858	-0.571825
H	0.302168	-0.928300	-0.935532
H	0.841480	-0.924824	1.156017
O	-2.529076	-1.300806	0.213027
H	-1.688864	-1.723393	-0.015660
O	2.270172	1.529360	-0.102300
H	1.897401	2.362757	0.198458
H	-2.296103	-0.354243	0.192872
H	1.625767	0.373120	1.256998
O	0.215246	-1.822361	-0.435519
H	0.855531	-2.419490	-0.832010
O	-1.476775	1.321264	0.102325
H	-1.020607	1.235348	0.945406
O	1.183412	-0.294329	1.811240

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	0.959779
H2	O9	1.018159
H4	O15	1.016072
H5	O13	1.028063
H6	O17	0.971472
O7	H11	0.975020
O7	H8	0.967902
O9	H10	0.961231
H12	O17	0.973833
O13	H14	0.961110
O15	H16	0.962422

Solvation input


CPCM Dielectric	-0.12668526Eh
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	-457.22415432	Eh
Nuclear Repulsion	291.59161555	Eh
Electronic Energy	-748.81576987	Eh
One Electron Energy	-1222.68019353	Eh
Two Electron Energy	473.86442365	Eh
Potential Energy	-911.68837340	Eh
Kinetic Energy	454.46421908	Eh
Virial Ratio	2.00607294

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.27295	-0.01759	1.25537
y	0.47080	-0.13504	0.33576
z	-1.66936	0.26348	-1.40589
μ [Debye]			4.86619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22415432	Eh
Dispersion correction	-0.00600081	Eh
Final Single Point Energy	-457.18289428	Eh
CPCM Dielectric	-0.12668526	Eh
Nuclear Repulsion	291.59161555	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License