vernolate_CONF120_water

Title:	vernolate_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/257256
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

34
vernolate_CONF120_water
S	-1.224774	-0.297030	-1.077815
O	-0.706183	1.285972	0.966899
N	1.109299	0.307302	0.020182
C	1.675033	-0.651258	-0.923180
C	2.052061	1.076263	0.828822
C	1.635054	-2.097166	-0.444446
C	2.652723	2.260284	0.082348
C	-0.207314	0.543166	0.133616
C	2.443154	-2.360625	0.816288
C	1.643238	3.314901	-0.341766
C	-2.883236	0.126378	-0.479668
C	-3.370662	-0.746813	0.664902
C	-3.537607	-2.207563	0.283321
H	2.710286	-0.354060	-1.097389
H	1.184880	-0.559063	-1.894885
H	2.849536	0.401719	1.142124
H	1.556771	1.411884	1.738185
H	0.598623	-2.407011	-0.293016
H	2.020749	-2.714314	-1.259822
H	3.399847	2.709388	0.741595
H	3.200789	1.899294	-0.792624
H	2.056504	-1.811147	1.675403
H	2.415748	-3.419535	1.075401
H	3.490387	-2.081457	0.686842
H	2.144558	4.150394	-0.831493
H	0.912961	2.922193	-1.050836
H	1.097366	3.715314	0.513688
H	-3.524132	-0.000476	-1.354804
H	-2.905829	1.184192	-0.222880
H	-2.694607	-0.652716	1.517148
H	-4.332932	-0.343306	0.992170
H	-4.238898	-2.319627	-0.545718
H	-2.590814	-2.656432	-0.020269
H	-3.921453	-2.789952	1.121186

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.813160
S1	C8	1.791290
O2	C8	1.222698
N3	C5	1.460822
N3	C4	1.459049
N3	C8	1.342374
C4	C6	1.523625
C4	H15	1.092227
C4	H14	1.091066
C5	C7	1.523130
C5	H16	1.090474
C5	H17	1.088529
C6	C9	1.520489
C6	H19	1.092918
C6	H18	1.092302
C7	C10	1.520247
C7	H21	1.093740
C7	H20	1.092930
C9	H24	1.091507
C9	H22	1.090643
C9	H23	1.090496
C10	H26	1.091011
C10	H27	1.090921
C10	H25	1.090506
C11	C12	1.519897
C11	H28	1.092109
C11	H29	1.088770
C12	C13	1.518968
C12	H31	1.093566
C12	H30	1.091892
C13	H32	1.091638
C13	H33	1.090902
C13	H34	1.090198

Solvation input


CPCM Dielectric	-0.02046975Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.98282356	Eh
Nuclear Repulsion	993.73297670	Eh
Electronic Energy	-1915.71580026	Eh
One Electron Energy	-3233.59453796	Eh
Two Electron Energy	1317.87873771	Eh
Potential Energy	-1840.74507913	Eh
Kinetic Energy	918.76225557	Eh
Virial Ratio	2.00350533
Dispersion correction	-0.014627251	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.54220	-4.47252	1.06968
y	-3.71666	2.88251	-0.83415
z	2.69173	-3.35535	-0.66362
μ [Debye]			3.83838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98282356	Eh
CPCM Dielectric	-0.02046975	Eh
Nuclear Repulsion	993.7329767	Eh
Dispersion correction	-0.014627251	Eh

Report data

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