/6H2O/6Agua-solo/acidity/water CONF24_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498876
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 CONF24_orca
O	0.065326	0.360159	-1.540078
H	-1.077696	1.076076	1.167079
H	0.047466	0.539449	-2.483270
H	-0.225586	1.574468	-0.682038
H	1.403380	-1.178051	0.900154
H	1.336741	-0.301104	-1.094935
O	-1.641890	-1.314439	-0.669189
H	-0.982815	-0.659900	-1.089459
O	-1.440956	0.290852	1.626011
H	-1.659362	-0.305053	0.882763
H	-1.080383	-2.010315	-0.313971
H	2.721902	-0.046532	-0.392028
O	0.994605	-1.330928	1.774387
H	0.211719	-0.758708	1.774137
O	-0.438239	2.310773	-0.005606
H	-1.267611	2.689084	-0.310857
O	2.159431	-0.764310	-0.696044

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	0.960247
H2	O9	0.979364
H4	O15	1.022217
H5	O13	0.977114
H6	O17	1.024935
O7	H11	0.962140
O7	H8	1.019523
O9	H10	0.977354
H12	O17	0.961252
O13	H14	0.969715
O15	H16	0.961330

Solvation input


CPCM Dielectric	-0.12735196Eh
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	-457.22885890	Eh
Nuclear Repulsion	292.15284954	Eh
Electronic Energy	-749.38170844	Eh
One Electron Energy	-1223.82293426	Eh
Two Electron Energy	474.44122582	Eh
Potential Energy	-911.69888106	Eh
Kinetic Energy	454.47002216	Eh
Virial Ratio	2.00607045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.01604	-0.08778	-0.10382
y	1.21034	-0.00578	1.20457
z	-2.13393	0.27998	-1.85396
μ [Debye]			5.62589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2288589	Eh
Dispersion correction	-0.00594622	Eh
Final Single Point Energy	-457.18694302	Eh
CPCM Dielectric	-0.12735196	Eh
Nuclear Repulsion	292.15284954	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF24_orca
O	0.063822	0.359152	-1.540654
H	-1.079493	1.076400	1.168668
H	0.046091	0.538469	-2.483816
H	-0.221199	1.573593	-0.680261
H	1.418368	-1.162221	0.911418
H	1.337456	-0.294750	-1.089717
O	-1.640280	-1.315780	-0.666680
H	-0.984317	-0.658663	-1.087617
O	-1.443652	0.291755	1.627710
H	-1.661331	-0.304443	0.884330
H	-1.075829	-2.009098	-0.311353
H	2.730635	-0.050533	-0.405575
O	0.979054	-1.343414	1.766571
H	0.204932	-0.759046	1.765563
O	-0.437867	2.309415	-0.004549
H	-1.266914	2.686303	-0.312426
O	2.156555	-0.765615	-0.694555

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	0.960221
H2	O9	0.979285
H4	O15	1.022236
H5	O13	0.978322
H6	O17	1.024104
O7	H11	0.962056
O7	H8	1.019450
O9	H10	0.977471
H12	O17	0.961467
O13	H14	0.969924
O15	H16	0.961328

Solvation input


CPCM Dielectric	-0.12745747Eh
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	-457.22889894	Eh
Nuclear Repulsion	292.26438782	Eh
Electronic Energy	-749.49328676	Eh
One Electron Energy	-1224.06075895	Eh
Two Electron Energy	474.56747219	Eh
Potential Energy	-911.69858775	Eh
Kinetic Energy	454.46968881	Eh
Virial Ratio	2.00607127

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.03311	-0.08482	-0.05172
y	1.24985	-0.00520	1.24465
z	-2.13003	0.27959	-1.85045
μ [Debye]			5.66996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22889894	Eh
Dispersion correction	-0.00594916	Eh
Final Single Point Energy	-457.18692797	Eh
CPCM Dielectric	-0.12745747	Eh
Nuclear Repulsion	292.26438782	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF24_orca
O	0.065775	0.359001	-1.540099
H	-1.079780	1.076557	1.169013
H	0.047546	0.538400	-2.483233
H	-0.222568	1.572637	-0.680060
H	1.411156	-1.161213	0.906747
H	1.337797	-0.300056	-1.089553
O	-1.638797	-1.315374	-0.665960
H	-0.981939	-0.659192	-1.087003
O	-1.444531	0.292243	1.628135
H	-1.662886	-0.303675	0.884699
H	-1.074950	-2.008150	-0.308639
H	2.732596	-0.045708	-0.412577
O	0.980523	-1.339929	1.765933
H	0.199758	-0.764544	1.766723
O	-0.436796	2.308871	-0.004143
H	-1.265855	2.686675	-0.310848
O	2.158985	-0.765023	-0.692080

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	0.960218
H2	O9	0.979278
H4	O15	1.022154
H5	O13	0.977540
H6	O17	1.023977
O7	H11	0.962050
O7	H8	1.019468
O9	H10	0.977494
H12	O17	0.961543
O13	H14	0.969878
O15	H16	0.961323

Solvation input


CPCM Dielectric	-0.12747667Eh
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	-457.22894135	Eh
Nuclear Repulsion	292.30512755	Eh
Electronic Energy	-749.53406890	Eh
One Electron Energy	-1224.14036996	Eh
Two Electron Energy	474.60630106	Eh
Potential Energy	-911.70012770	Eh
Kinetic Energy	454.47118635	Eh
Virial Ratio	2.00606805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.01519	-0.08412	-0.06893
y	1.23967	-0.00522	1.23444
z	-2.13942	0.27907	-1.86035
μ [Debye]			5.67767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22894135	Eh
Dispersion correction	-0.00595125	Eh
Final Single Point Energy	-457.18695144	Eh
CPCM Dielectric	-0.12747667	Eh
Nuclear Repulsion	292.30512755	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF24_orca
O	0.066786	0.358644	-1.539079
H	-1.080494	1.077010	1.169942
H	0.047927	0.537233	-2.482353
H	-0.222736	1.571969	-0.679623
H	1.405871	-1.165957	0.901727
H	1.340402	-0.300679	-1.089733
O	-1.636750	-1.315956	-0.663207
H	-0.978992	-0.661024	-1.085159
O	-1.447489	0.293677	1.629117
H	-1.665594	-0.302350	0.885725
H	-1.073100	-2.007460	-0.302981
H	2.736958	-0.041224	-0.417433
O	0.972533	-1.345747	1.759200
H	0.200515	-0.758390	1.764824
O	-0.436608	2.308099	-0.003515
H	-1.265564	2.685862	-0.310489
O	2.162369	-0.762187	-0.689908

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	0.960216
H2	O9	0.979356
H4	O15	1.022130
H5	O13	0.977428
H6	O17	1.023953
O7	H11	0.962103
O7	H8	1.019620
O9	H10	0.977471
H12	O17	0.961344
O13	H14	0.970068
O15	H16	0.961304

Solvation input


CPCM Dielectric	-0.12742754Eh
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	-457.22896085	Eh
Nuclear Repulsion	292.37455740	Eh
Electronic Energy	-749.60351825	Eh
One Electron Energy	-1224.28471882	Eh
Two Electron Energy	474.68120057	Eh
Potential Energy	-911.69965256	Eh
Kinetic Energy	454.47069171	Eh
Virial Ratio	2.00606919

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02547	-0.08192	-0.05645
y	1.24743	-0.00465	1.24278
z	-2.14138	0.27967	-1.86171
μ [Debye]			5.69138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22896085	Eh
Dispersion correction	-0.00595451	Eh
Final Single Point Energy	-457.18694231	Eh
CPCM Dielectric	-0.12742754	Eh
Nuclear Repulsion	292.3745574	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF24_orca
O	0.065961	0.357844	-1.538823
H	-1.082191	1.078306	1.170203
H	0.046972	0.536059	-2.482160
H	-0.221120	1.571669	-0.679298
H	1.405103	-1.165406	0.899722
H	1.342897	-0.295682	-1.089681
O	-1.636547	-1.316791	-0.660944
H	-0.980062	-0.660672	-1.083281
O	-1.448462	0.294755	1.629628
H	-1.666683	-0.301348	0.886362
H	-1.071501	-2.007404	-0.301151
H	2.740052	-0.043749	-0.416234
O	0.974126	-1.342699	1.758793
H	0.195238	-0.764865	1.760611
O	-0.436154	2.307750	-0.003405
H	-1.264879	2.685163	-0.311436
O	2.163285	-0.761415	-0.691855

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	0.960211
H2	O9	0.979376
H4	O15	1.022197
H5	O13	0.977332
H6	O17	1.023821
O7	H11	0.962120
O7	H8	1.019722
O9	H10	0.977447
H12	O17	0.961078
O13	H14	0.969826
O15	H16	0.961306

Solvation input


CPCM Dielectric	-0.12746635Eh
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	-457.22896701	Eh
Nuclear Repulsion	292.37915159	Eh
Electronic Energy	-749.60811860	Eh
One Electron Energy	-1224.29123217	Eh
Two Electron Energy	474.68311358	Eh
Potential Energy	-911.70024704	Eh
Kinetic Energy	454.47128003	Eh
Virial Ratio	2.00606790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02221	-0.08149	-0.05927
y	1.24049	-0.00475	1.23573
z	-2.14325	0.27978	-1.86347
μ [Debye]			5.68538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22896701	Eh
Dispersion correction	-0.00595496	Eh
Final Single Point Energy	-457.18694936	Eh
CPCM Dielectric	-0.12746635	Eh
Nuclear Repulsion	292.37915159	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF24_orca
O	0.065961	0.357844	-1.538823
H	-1.082191	1.078306	1.170203
H	0.046972	0.536059	-2.482160
H	-0.221120	1.571669	-0.679298
H	1.405103	-1.165406	0.899722
H	1.342897	-0.295682	-1.089681
O	-1.636547	-1.316791	-0.660944
H	-0.980062	-0.660672	-1.083281
O	-1.448462	0.294755	1.629628
H	-1.666683	-0.301348	0.886362
H	-1.071501	-2.007404	-0.301151
H	2.740052	-0.043749	-0.416234
O	0.974126	-1.342699	1.758793
H	0.195238	-0.764865	1.760611
O	-0.436154	2.307750	-0.003405
H	-1.264879	2.685163	-0.311436
O	2.163285	-0.761415	-0.691855

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	0.960211
H2	O9	0.979376
H4	O15	1.022197
H5	O13	0.977332
H6	O17	1.023821
O7	H11	0.962120
O7	H8	1.019722
O9	H10	0.977447
H12	O17	0.961078
O13	H14	0.969826
O15	H16	0.961306

Solvation input


CPCM Dielectric	-0.12746351Eh
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	-457.22897931	Eh
Nuclear Repulsion	292.37915159	Eh
Electronic Energy	-749.60813090	Eh
One Electron Energy	-1224.29131938	Eh
Two Electron Energy	474.68318848	Eh
Potential Energy	-911.70027085	Eh
Kinetic Energy	454.47129154	Eh
Virial Ratio	2.00606790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.02221	-0.08120	-0.05898
y	1.24049	-0.00464	1.23585
z	-2.14325	0.27999	-1.86326
μ [Debye]			5.68508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22897931	Eh
Dispersion correction	-0.00595496	Eh
Final Single Point Energy	-457.18696167	Eh
CPCM Dielectric	-0.12746351	Eh
Nuclear Repulsion	292.37915159	Eh

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