/6H2O/6Agua-solo/water CONF15_orca

Title:	/6H2O/6Agua-solo/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498726
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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]

18
/6H2O/6Agua-solo/water CONF15_orca
O	-1.216030	-0.256274	1.995895
H	-2.005849	0.227136	2.264013
H	-1.403244	-0.544570	1.077710
H	-0.008018	0.978151	1.739927
H	-0.871419	1.879700	-1.474986
H	0.089993	-1.836065	-0.483858
O	-1.508428	-0.994064	-0.618964
H	-1.250249	-0.208248	-1.163502
O	1.813542	0.593988	-0.704398
H	1.645493	-0.361509	-0.589720
H	-2.284513	-1.378686	-1.037737
H	1.482401	0.993762	0.129495
O	-0.540797	1.113098	-1.955740
H	0.367065	0.973966	-1.590814
O	0.666404	1.665811	1.541486
H	1.281473	1.629339	2.281320
O	1.023540	-2.091887	-0.351139
H	1.105711	-2.186188	0.602569

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980422
O1	H2	0.964047
H4	O15	0.983412
H5	O13	0.963387
H6	O17	0.977021
O7	H8	0.990295
O7	H11	0.962088
O9	H10	0.976917
O9	H12	0.982268
O13	H14	0.988303
O15	H16	0.962805
O17	H18	0.961875

Solvation input


CPCM Dielectric	-0.05805544Eh
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	-457.71822486	Eh
Nuclear Repulsion	299.74359887	Eh
Electronic Energy	-757.46182373	Eh
One Electron Energy	-1227.67814060	Eh
Two Electron Energy	470.21631687	Eh
Potential Energy	-912.58227754	Eh
Kinetic Energy	454.86405268	Eh
Virial Ratio	2.00627478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93742	-0.31169	-2.24910
y	0.08777	-0.11190	-0.02414
z	1.61490	0.03387	1.64876
μ [Debye]			7.08860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71822486	Eh
Dispersion correction	-0.00605272	Eh
Final Single Point Energy	-457.67602366	Eh
CPCM Dielectric	-0.05805544	Eh
Nuclear Repulsion	299.74359887	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF15_orca
O	-1.219538	-0.252058	1.996659
H	-2.008218	0.231521	2.261105
H	-1.404989	-0.543703	1.079688
H	-0.007740	0.979654	1.741737
H	-0.874374	1.879360	-1.479053
H	0.092380	-1.837492	-0.485337
O	-1.508396	-0.996123	-0.619244
H	-1.251272	-0.211023	-1.164467
O	1.813082	0.595872	-0.703875
H	1.646558	-0.360204	-0.591847
H	-2.285200	-1.380475	-1.036736
H	1.482678	0.992620	0.131402
O	-0.541464	1.113112	-1.957651
H	0.365009	0.975767	-1.590702
O	0.668656	1.666264	1.546497
H	1.286117	1.619335	2.282268
O	1.025602	-2.093388	-0.351696
H	1.108184	-2.181582	0.602811

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.979941
O1	H2	0.962183
H4	O15	0.983394
H5	O13	0.962819
H6	O17	0.976855
O7	H8	0.989830
O7	H11	0.962003
O9	H10	0.976914
O9	H12	0.981969
O13	H14	0.987526
O15	H16	0.961675
O17	H18	0.962123

Solvation input


CPCM Dielectric	-0.05811697Eh
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	-457.71811460	Eh
Nuclear Repulsion	299.58574107	Eh
Electronic Energy	-757.30385567	Eh
One Electron Energy	-1227.34986663	Eh
Two Electron Energy	470.04601096	Eh
Potential Energy	-912.59100013	Eh
Kinetic Energy	454.87288553	Eh
Virial Ratio	2.00625500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93670	-0.31177	-2.24846
y	0.08026	-0.11232	-0.03206
z	1.60603	0.03442	1.64045
μ [Debye]			7.07502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7181146	Eh
Dispersion correction	-0.00604666	Eh
Final Single Point Energy	-457.67600438	Eh
CPCM Dielectric	-0.05811697	Eh
Nuclear Repulsion	299.58574107	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF15_orca
O	-1.228169	-0.245257	1.997727
H	-2.013321	0.242864	2.259290
H	-1.411826	-0.535050	1.080767
H	-0.005076	0.977922	1.749396
H	-0.878835	1.879085	-1.486291
H	0.096981	-1.840946	-0.486091
O	-1.508909	-1.001779	-0.620607
H	-1.254527	-0.216881	-1.165699
O	1.813464	0.599739	-0.704399
H	1.648711	-0.356019	-0.590198
H	-2.286722	-1.385683	-1.036472
H	1.484024	0.997738	0.130035
O	-0.544475	1.112904	-1.962935
H	0.360605	0.976088	-1.595170
O	0.674408	1.661827	1.556599
H	1.295019	1.602876	2.287852
O	1.030999	-2.093063	-0.353525
H	1.114722	-2.178916	0.601278

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.979043
O1	H2	0.960802
H4	O15	0.983156
H5	O13	0.962299
H6	O17	0.976487
O7	H8	0.988888
O7	H11	0.961935
O9	H10	0.976555
O9	H12	0.981435
O13	H14	0.986478
O15	H16	0.960918
O17	H18	0.962304

Solvation input


CPCM Dielectric	-0.05822330Eh
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	-457.71796977	Eh
Nuclear Repulsion	299.22369905	Eh
Electronic Energy	-756.94166881	Eh
One Electron Energy	-1226.62030415	Eh
Two Electron Energy	469.67863534	Eh
Potential Energy	-912.59877685	Eh
Kinetic Energy	454.88080708	Eh
Virial Ratio	2.00623716

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93514	-0.31328	-2.24842
y	0.07852	-0.11432	-0.03580
z	1.60061	0.03608	1.63669
μ [Debye]			7.06940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71796977	Eh
Dispersion correction	-0.00603044	Eh
Final Single Point Energy	-457.67602968	Eh
CPCM Dielectric	-0.0582233	Eh
Nuclear Repulsion	299.22369905	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF15_orca
O	-1.234858	-0.237051	1.998819
H	-2.020537	0.253321	2.255658
H	-1.416045	-0.533292	1.083741
H	-0.003785	0.979175	1.754883
H	-0.884895	1.878327	-1.493424
H	0.101827	-1.841736	-0.487358
O	-1.509846	-1.005847	-0.620751
H	-1.256528	-0.222235	-1.167001
O	1.814045	0.603674	-0.704455
H	1.650499	-0.352907	-0.596602
H	-2.287914	-1.390155	-1.035842
H	1.485015	0.995450	0.132742
O	-0.546775	1.112203	-1.967577
H	0.357527	0.979069	-1.597882
O	0.680751	1.658801	1.565361
H	1.303198	1.588680	2.294466
O	1.035882	-2.092685	-0.354144
H	1.119513	-2.175350	0.600920

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.978752
O1	H2	0.961105
H4	O15	0.983056
H5	O13	0.962337
H6	O17	0.976309
O7	H8	0.988234
O7	H11	0.961968
O9	H10	0.976436
O9	H12	0.981146
O13	H14	0.985982
O15	H16	0.961224
O17	H18	0.962276

Solvation input


CPCM Dielectric	-0.05830459Eh
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	-457.71786069	Eh
Nuclear Repulsion	298.89128409	Eh
Electronic Energy	-756.60914478	Eh
One Electron Energy	-1225.95431392	Eh
Two Electron Energy	469.34516915	Eh
Potential Energy	-912.59511647	Eh
Kinetic Energy	454.87725578	Eh
Virial Ratio	2.00624477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93984	-0.31475	-2.25459
y	0.06672	-0.11598	-0.04926
z	1.58964	0.03788	1.62752
μ [Debye]			7.06894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71786069	Eh
Dispersion correction	-0.0060164	Eh
Final Single Point Energy	-457.6760527	Eh
CPCM Dielectric	-0.05830459	Eh
Nuclear Repulsion	298.89128409	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF15_orca
O	-1.242889	-0.229955	1.999564
H	-2.027766	0.266627	2.251762
H	-1.421344	-0.527919	1.084455
H	-0.001807	0.978087	1.759969
H	-0.891707	1.876552	-1.501212
H	0.106326	-1.842949	-0.487762
O	-1.510116	-1.009949	-0.620829
H	-1.258738	-0.226927	-1.168090
O	1.812867	0.607436	-0.705498
H	1.652633	-0.349371	-0.595778
H	-2.288226	-1.395433	-1.034973
H	1.484608	0.999110	0.132102
O	-0.549917	1.110430	-1.973432
H	0.353693	0.980843	-1.601056
O	0.687853	1.654217	1.576211
H	1.314222	1.568926	2.301529
O	1.040880	-2.091869	-0.355264
H	1.126498	-2.170424	0.599855

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.978802
O1	H2	0.962408
H4	O15	0.983133
H5	O13	0.962681
H6	O17	0.976170
O7	H8	0.987830
O7	H11	0.962065
O9	H10	0.976316
O9	H12	0.981191
O13	H14	0.985884
O15	H16	0.962132
O17	H18	0.962161

Solvation input


CPCM Dielectric	-0.05846335Eh
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	-457.71777712	Eh
Nuclear Repulsion	298.56376985	Eh
Electronic Energy	-756.28154697	Eh
One Electron Energy	-1225.29885383	Eh
Two Electron Energy	469.01730686	Eh
Potential Energy	-912.58708165	Eh
Kinetic Energy	454.86930453	Eh
Virial Ratio	2.00626218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93854	-0.31499	-2.25353
y	0.06368	-0.11816	-0.05448
z	1.58090	0.03821	1.61911
μ [Debye]			7.05452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71777712	Eh
Dispersion correction	-0.00600362	Eh
Final Single Point Energy	-457.67607259	Eh
CPCM Dielectric	-0.05846335	Eh
Nuclear Repulsion	298.56376985	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF15_orca
O	-1.242889	-0.229955	1.999564
H	-2.027766	0.266627	2.251762
H	-1.421344	-0.527919	1.084455
H	-0.001807	0.978087	1.759969
H	-0.891707	1.876552	-1.501212
H	0.106326	-1.842949	-0.487762
O	-1.510116	-1.009949	-0.620829
H	-1.258738	-0.226927	-1.168090
O	1.812867	0.607436	-0.705498
H	1.652633	-0.349371	-0.595778
H	-2.288226	-1.395433	-1.034973
H	1.484608	0.999110	0.132102
O	-0.549917	1.110430	-1.973432
H	0.353693	0.980843	-1.601056
O	0.687853	1.654217	1.576211
H	1.314222	1.568926	2.301529
O	1.040880	-2.091869	-0.355264
H	1.126498	-2.170424	0.599855

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.978802
O1	H2	0.962408
H4	O15	0.983133
H5	O13	0.962681
H6	O17	0.976170
O7	H8	0.987830
O7	H11	0.962065
O9	H10	0.976316
O9	H12	0.981191
O13	H14	0.985884
O15	H16	0.962132
O17	H18	0.962161

Solvation input


CPCM Dielectric	-0.05846209Eh
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	-457.71780012	Eh
Nuclear Repulsion	298.56376985	Eh
Electronic Energy	-756.28156997	Eh
One Electron Energy	-1225.29994975	Eh
Two Electron Energy	469.01837978	Eh
Potential Energy	-912.58845910	Eh
Kinetic Energy	454.87065897	Eh
Virial Ratio	2.00625923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93854	-0.31504	-2.25358
y	0.06368	-0.11829	-0.05461
z	1.58090	0.03812	1.61902
μ [Debye]			7.05450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71780012	Eh
Dispersion correction	-0.00600362	Eh
Final Single Point Energy	-457.6760956	Eh
CPCM Dielectric	-0.05846209	Eh
Nuclear Repulsion	298.56376985	Eh

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