vernolate_CONF151_octanol

Title:	vernolate_CONF151_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365612
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_CONF151_octanol
S	-1.065090	-0.645767	-1.095948
O	-0.849858	1.100184	0.866982
N	1.120819	0.348461	0.045012
C	1.855746	-0.556878	-0.829017
C	1.871102	1.245819	0.921522
C	1.999762	-1.973201	-0.281846
C	1.927647	2.686171	0.423999
C	-0.221676	0.396133	0.095663
C	2.756938	-2.055450	1.034335
C	2.589952	2.844015	-0.935974
C	-2.789743	-0.366144	-0.616747
C	-3.234224	-1.196461	0.576581
C	-4.692377	-0.931792	0.922894
H	2.843315	-0.122588	-0.985764
H	1.391055	-0.580457	-1.817930
H	2.882596	0.847758	0.999189
H	1.448439	1.214054	1.926658
H	1.012481	-2.426410	-0.169559
H	2.521301	-2.560865	-1.041775
H	0.921655	3.109678	0.399002
H	2.481734	3.263005	1.169404
H	2.241368	-1.525675	1.836564
H	2.862852	-3.093394	1.352605
H	3.761542	-1.636425	0.947626
H	3.619077	2.479018	-0.926561
H	2.051240	2.305113	-1.717195
H	2.618787	3.893506	-1.232500
H	-3.362985	-0.638744	-1.505007
H	-2.944443	0.700072	-0.452421
H	-3.093162	-2.255725	0.348698
H	-2.604067	-0.973921	1.439707
H	-5.349211	-1.146519	0.077694
H	-5.015770	-1.555879	1.756836
H	-4.851031	0.109242	1.209820

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	C8	1.793555
S1	C11	1.811698
O2	C8	1.218702
N3	C8	1.344296
N3	C4	1.457286
N3	C5	1.461659
C4	C6	1.525158
C4	H14	1.090170
C4	H15	1.092906
C5	H17	1.090849
C5	H16	1.089773
C5	C7	1.524907
C6	H19	1.093089
C6	C9	1.520662
C6	H18	1.092122
C7	H21	1.093334
C7	C10	1.520884
C7	H20	1.091789
C9	H24	1.091938
C9	H23	1.090798
C9	H22	1.090892
C10	H25	1.091975
C10	H27	1.090959
C10	H26	1.091298
C11	H28	1.091752
C11	H29	1.089840
C11	C12	1.520204
C12	C13	1.521904
C12	H31	1.091608
C12	H30	1.092643
C13	H33	1.090654
C13	H32	1.091742
C13	H34	1.091444

Solvation input


CPCM Dielectric	-0.01565269Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-921.99341513	Eh
Nuclear Repulsion	982.18036641	Eh
Electronic Energy	-1904.17378154	Eh
One Electron Energy	-3210.35506296	Eh
Two Electron Energy	1306.18128142	Eh
Potential Energy	-1840.74462863	Eh
Kinetic Energy	918.75121350	Eh
Virial Ratio	2.00352892
Dispersion correction	-0.014258768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.29785	-4.21715	1.08070
y	-0.74297	0.13359	-0.60938
z	3.55642	-4.03375	-0.47734
μ [Debye]			3.37887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99341513	Eh
Final Single Point Energy	-922.0076739
CPCM Dielectric	-0.01565269	Eh
Nuclear Repulsion	982.18036641	Eh
Dispersion correction	-0.014258768	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License