vernolate_CONF107_octanol

Title:	vernolate_CONF107_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365618
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_CONF107_octanol
S	-1.006868	-1.251432	-0.138685
O	-0.511353	0.690641	1.571197
N	1.146614	0.311709	0.083544
C	1.752908	-0.469954	-0.983258
C	1.934596	1.411858	0.634318
C	2.818037	-1.449866	-0.500364
C	1.437492	2.797250	0.232534
C	-0.059177	0.069337	0.625300
C	2.314814	-2.526264	0.447615
C	1.393057	3.031245	-1.269681
C	-2.583495	-1.068873	0.739462
C	-3.462093	0.061304	0.225184
C	-3.940710	-0.138747	-1.203541
H	2.202379	0.226767	-1.693298
H	0.980410	-0.999835	-1.541756
H	2.957213	1.279171	0.279419
H	1.973664	1.331066	1.722067
H	3.248681	-1.915659	-1.390306
H	3.633148	-0.895264	-0.027127
H	0.451956	2.979114	0.664156
H	2.110607	3.523752	0.695244
H	3.131564	-3.187550	0.738284
H	1.901323	-2.105066	1.364751
H	1.542283	-3.142233	-0.013686
H	2.377941	2.913007	-1.726454
H	0.707049	2.344934	-1.768919
H	1.050744	4.043188	-1.491373
H	-2.380114	-0.970644	1.804741
H	-3.079687	-2.031247	0.598563
H	-4.326320	0.128797	0.892514
H	-2.933687	1.012217	0.315412
H	-4.576130	0.688732	-1.520951
H	-3.106032	-0.196804	-1.904062
H	-4.522326	-1.057817	-1.302403

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	1.813897
S1	C8	1.796169
O2	C8	1.218689
N3	C5	1.461025
N3	C4	1.454873
N3	C8	1.343940
C4	H14	1.091605
C4	C6	1.525750
C4	H15	1.090618
C5	H16	1.090552
C5	H17	1.091445
C5	C7	1.525731
C6	H18	1.092893
C6	H19	1.093592
C6	C9	1.520043
C7	C10	1.520979
C7	H21	1.093156
C7	H20	1.091171
C9	H24	1.090422
C9	H22	1.090352
C9	H23	1.090652
C10	H25	1.092071
C10	H26	1.091269
C10	H27	1.091034
C11	C12	1.521091
C11	H28	1.088959
C11	H29	1.091890
C12	H31	1.091600
C12	H30	1.093971
C12	C13	1.519983
C13	H33	1.091232
C13	H34	1.092127
C13	H32	1.090518

Solvation input


CPCM Dielectric	-0.01550078Eh
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	-921.99244924	Eh
Nuclear Repulsion	994.33579231	Eh
Electronic Energy	-1916.32824155	Eh
One Electron Energy	-3234.72142443	Eh
Two Electron Energy	1318.39318288	Eh
Potential Energy	-1840.74100207	Eh
Kinetic Energy	918.74855283	Eh
Virial Ratio	2.00353078
Dispersion correction	-0.014716989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.33493	-2.44147	0.89345
y	3.77903	-3.97826	-0.19923
z	-5.32458	4.36241	-0.96217
μ [Debye]			3.37564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99244924	Eh
Final Single Point Energy	-922.00716623
CPCM Dielectric	-0.01550078	Eh
Nuclear Repulsion	994.33579231	Eh
Dispersion correction	-0.014716989	Eh

Report data

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