vernolate_CONF82_octanol

Title:	vernolate_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365578
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_CONF82_octanol
S	-0.976555	-1.444915	0.081596
O	-0.914046	1.171291	-0.225002
N	0.982028	0.288316	0.625989
C	1.771341	-0.836021	1.104854
C	1.609011	1.606725	0.658490
C	2.904125	-1.250717	0.174176
C	2.112434	2.106889	-0.690931
C	-0.271583	0.204515	0.147174
C	2.447046	-1.709924	-1.199676
C	2.729115	3.491606	-0.567544
C	-2.642982	-1.067363	-0.521817
C	-3.601932	-0.588190	0.555136
C	-4.980919	-0.301133	-0.020562
H	1.119639	-1.688708	1.298186
H	2.185407	-0.557396	2.076982
H	2.444380	1.542287	1.358153
H	0.907348	2.328558	1.082836
H	3.619571	-0.429663	0.076501
H	3.445586	-2.059060	0.672819
H	2.851600	1.408957	-1.091283
H	1.289982	2.135957	-1.407916
H	3.301705	-1.991271	-1.816623
H	1.789520	-2.577824	-1.132914
H	1.905829	-0.927037	-1.733688
H	2.006098	4.219340	-0.193685
H	3.581279	3.493376	0.115273
H	3.084392	3.851117	-1.533772
H	-2.991452	-2.009579	-0.950966
H	-2.567004	-0.355245	-1.343715
H	-3.675976	-1.348498	1.336063
H	-3.207692	0.311286	1.030988
H	-4.940998	0.484135	-0.777814
H	-5.413198	-1.188302	-0.487571
H	-5.669944	0.028824	0.757855

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	1.812079
S1	C8	1.794967
O2	C8	1.218987
N3	C5	1.460262
N3	C8	1.344555
N3	C4	1.454806
C4	C6	1.523592
C4	H15	1.092756
C4	H14	1.090490
C5	H16	1.091569
C5	C7	1.524643
C5	H17	1.092448
C6	H18	1.093404
C6	H19	1.093272
C6	C9	1.518967
C7	C10	1.520842
C7	H20	1.092592
C7	H21	1.091485
C9	H22	1.090973
C9	H24	1.091328
C9	H23	1.090893
C10	H26	1.091982
C10	H25	1.091843
C10	H27	1.090443
C11	H29	1.090138
C11	H28	1.092415
C11	C12	1.519546
C12	C13	1.521655
C12	H30	1.092427
C12	H31	1.091292
C13	H32	1.091636
C13	H34	1.090670
C13	H33	1.091802

Solvation input


CPCM Dielectric	-0.01572454Eh
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	-921.99420712	Eh
Nuclear Repulsion	976.61385694	Eh
Electronic Energy	-1898.60806406	Eh
One Electron Energy	-3199.26354750	Eh
Two Electron Energy	1300.65548344	Eh
Potential Energy	-1840.73835977	Eh
Kinetic Energy	918.74415266	Eh
Virial Ratio	2.00353750
Dispersion correction	-0.014202862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98024	-3.89137	1.08888
y	4.34079	-4.97347	-0.63268
z	-2.57604	3.05690	0.48086
μ [Debye]			3.42639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99420712	Eh
Final Single Point Energy	-922.00840998
CPCM Dielectric	-0.01572454	Eh
Nuclear Repulsion	976.61385694	Eh
Dispersion correction	-0.014202862	Eh

Report data

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