vernolate_CONF109_gas

Title:	vernolate_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365658
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_CONF109_gas
S	-1.026184	-1.429487	-0.269971
O	-0.778905	0.859773	1.019040
N	1.092530	0.165720	-0.051587
C	1.758477	-0.770640	-0.940778
C	1.809285	1.369860	0.342401
C	2.345924	-1.996073	-0.246309
C	1.602940	2.532715	-0.620790
C	-0.202346	0.051934	0.327705
C	3.372867	-1.666834	0.826491
C	2.403867	3.758527	-0.205930
C	-2.689719	-1.130917	0.378240
C	-3.519693	-0.180017	-0.468772
C	-4.920863	-0.004818	0.101242
H	2.556399	-0.220755	-1.446015
H	1.072319	-1.084977	-1.731158
H	2.870595	1.119951	0.402981
H	1.498484	1.658155	1.346622
H	1.538517	-2.590828	0.185363
H	2.804031	-2.621245	-1.017611
H	1.891472	2.226436	-1.630740
H	0.539958	2.776938	-0.659778
H	4.209925	-1.094087	0.422284
H	2.932132	-1.088943	1.639155
H	3.782702	-2.577056	1.263661
H	2.253885	4.582958	-0.902166
H	2.108857	4.108443	0.784250
H	3.474244	3.547074	-0.174834
H	-2.600526	-0.772446	1.403543
H	-3.151771	-2.119858	0.415368
H	-3.017660	0.786623	-0.517896
H	-3.575888	-0.560365	-1.491109
H	-4.888517	0.410993	1.109081
H	-5.512377	0.672683	-0.514335
H	-5.456016	-0.954593	0.151213

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	1.810158
S1	C8	1.797369
O2	C8	1.209532
N3	C8	1.354073
N3	C4	1.452899
N3	C5	1.455650
C4	H14	1.092848
C4	C6	1.526128
C4	H15	1.092850
C5	H16	1.092018
C5	C7	1.523990
C5	H17	1.090033
C6	H18	1.091778
C6	H19	1.093439
C6	C9	1.521154
C7	C10	1.521909
C7	H20	1.094101
C7	H21	1.091373
C9	H22	1.091828
C9	H24	1.089764
C9	H23	1.090242
C10	H26	1.090838
C10	H27	1.091506
C10	H25	1.089461
C11	H28	1.089818
C11	H29	1.092188
C11	C12	1.520032
C12	C13	1.522790
C12	H31	1.092243
C12	H30	1.090341
C13	H33	1.089877
C13	H32	1.090727
C13	H34	1.091310

Total SCF energy

	Value	Units
Total Energy	-921.97936611	Eh
Nuclear Repulsion	970.68586362	Eh
Electronic Energy	-1892.66522973	Eh
One Electron Energy	-3187.05289473	Eh
Two Electron Energy	1294.38766500	Eh
Potential Energy	-1840.75837193	Eh
Kinetic Energy	918.77900582	Eh
Virial Ratio	2.00348328
Dispersion correction	-0.013462253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13525	-4.50291	0.63234
y	5.86791	-6.08417	-0.21625
z	-0.86768	0.36643	-0.50124
μ [Debye]			2.12337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97936611	Eh
Final Single Point Energy	-921.99282836
Nuclear Repulsion	970.68586362	Eh
Dispersion correction	-0.013462253	Eh

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