vernolate_CONF89_water

Title:	vernolate_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365524
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF89_water
S	-1.162325	-1.137931	-1.012374
O	-0.895298	1.457572	-0.654799
N	1.056187	0.326556	-0.788571
C	1.812528	-0.916195	-0.859130
C	1.817367	1.556792	-0.581273
C	2.415162	-1.361577	0.466814
C	1.855846	2.063870	0.855946
C	-0.284144	0.405237	-0.775516
C	1.392677	-1.616706	1.561706
C	2.673043	3.342900	0.955084
C	-2.872632	-0.583906	-0.768575
C	-3.266162	-0.392889	0.687846
C	-3.212314	-1.672189	1.505471
H	2.609744	-0.773080	-1.591103
H	1.183773	-1.709461	-1.263030
H	1.422323	2.335716	-1.236799
H	2.833774	1.357113	-0.924091
H	2.979098	-2.276004	0.267172
H	3.150125	-0.625778	0.802485
H	0.842839	2.247515	1.217860
H	2.287461	1.301751	1.507542
H	0.806923	-0.724408	1.788839
H	0.694169	-2.405527	1.280284
H	1.885963	-1.923923	2.484366
H	3.703599	3.184045	0.632554
H	2.251129	4.134900	0.333827
H	2.703283	3.710944	1.980692
H	-3.473762	-1.374164	-1.223375
H	-3.039889	0.317792	-1.355806
H	-2.637981	0.372496	1.146581
H	-4.285374	0.003579	0.696888
H	-2.201664	-2.081973	1.545796
H	-3.532836	-1.491521	2.531758
H	-3.866004	-2.438789	1.085233

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	1.814258
S1	C8	1.791276
O2	C8	1.222903
N3	C8	1.342702
N3	C4	1.456523
N3	C5	1.461454
C4	H15	1.089834
C4	H14	1.091705
C4	C6	1.523043
C5	H17	1.091091
C5	H16	1.092015
C5	C7	1.524535
C6	H19	1.092816
C6	H18	1.092729
C6	C9	1.519656
C7	C10	1.521038
C7	H21	1.091647
C7	H20	1.091279
C9	H24	1.090420
C9	H22	1.091280
C9	H23	1.090573
C10	H25	1.091470
C10	H27	1.090065
C10	H26	1.091437
C11	C12	1.520696
C11	H29	1.088979
C11	H28	1.092112
C12	H30	1.091267
C12	H31	1.093646
C12	C13	1.519216
C13	H32	1.091312
C13	H33	1.090248
C13	H34	1.091598

Solvation input


CPCM Dielectric	-0.02012145Eh
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	-921.98407315	Eh
Nuclear Repulsion	996.15674297	Eh
Electronic Energy	-1918.14081612	Eh
One Electron Energy	-3238.38385641	Eh
Two Electron Energy	1320.24304029	Eh
Potential Energy	-1840.74188098	Eh
Kinetic Energy	918.75780783	Eh
Virial Ratio	2.00351155
Dispersion correction	-0.015171381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.18722	-5.01260	1.17462
y	0.88726	-1.79964	-0.91239
z	11.53790	-11.30493	0.23297
μ [Debye]			3.82661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98407315	Eh
Final Single Point Energy	-921.99924453
CPCM Dielectric	-0.02012145	Eh
Nuclear Repulsion	996.15674297	Eh
Dispersion correction	-0.015171381	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License