vernolate_CONF99_octanol

Title:	vernolate_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365575
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_CONF99_octanol
S	-1.064343	-1.333648	1.023760
O	-0.966169	1.289562	0.721672
N	1.044539	0.266041	0.693335
C	1.878134	-0.926236	0.710373
C	1.723957	1.550096	0.548780
C	2.479551	-1.282277	-0.643803
C	1.687123	2.147729	-0.852824
C	-0.297642	0.272305	0.774964
C	1.449354	-1.546306	-1.729249
C	2.430747	3.473841	-0.896154
C	-2.829043	-0.919588	0.935565
C	-3.449880	-1.172106	-0.430254
C	-2.883453	-0.326985	-1.557423
H	1.308203	-1.773478	1.090422
H	2.679302	-0.761426	1.434728
H	2.761147	1.392359	0.849697
H	1.301340	2.260673	1.262086
H	3.166372	-0.493498	-0.962048
H	3.096720	-2.172209	-0.495024
H	2.135379	1.452094	-1.565636
H	0.652480	2.296040	-1.167636
H	0.792293	-2.376015	-1.465179
H	0.820749	-0.673827	-1.914616
H	1.937269	-1.798239	-2.671886
H	2.403708	3.908259	-1.895829
H	1.990662	4.200859	-0.210941
H	3.480037	3.353916	-0.619122
H	-2.960946	0.112469	1.258633
H	-3.304120	-1.553102	1.686118
H	-3.353455	-2.231853	-0.678740
H	-4.522620	-0.979530	-0.333805
H	-1.820195	-0.519428	-1.711145
H	-3.390745	-0.554072	-2.496087
H	-3.008216	0.739199	-1.365665

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	1.814770
S1	C8	1.796890
O2	C8	1.218433
N3	C8	1.344676
N3	C4	1.454887
N3	C5	1.459898
C4	H15	1.092576
C4	H14	1.089531
C4	C6	1.523896
C5	H17	1.091939
C5	H16	1.091419
C5	C7	1.524144
C6	H19	1.093166
C6	H18	1.093241
C6	C9	1.519609
C7	H20	1.092219
C7	C10	1.520995
C7	H21	1.091599
C9	H24	1.090915
C9	H22	1.090816
C9	H23	1.091203
C10	H25	1.090321
C10	H26	1.091672
C10	H27	1.091851
C11	H29	1.091040
C11	C12	1.521402
C11	H28	1.089455
C12	H31	1.094148
C12	H30	1.092752
C12	C13	1.518413
C13	H33	1.090873
C13	H32	1.091413
C13	H34	1.090452

Solvation input


CPCM Dielectric	-0.01556856Eh
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	-921.99248678	Eh
Nuclear Repulsion	999.22054927	Eh
Electronic Energy	-1921.21303605	Eh
One Electron Energy	-3244.48353585	Eh
Two Electron Energy	1323.27049980	Eh
Potential Energy	-1840.74417429	Eh
Kinetic Energy	918.75168751	Eh
Virial Ratio	2.00352739
Dispersion correction	-0.015496547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.04324	-4.94808	1.09516
y	3.58179	-4.34069	-0.75890
z	-11.66284	11.42432	-0.23852
μ [Debye]			3.44055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99248678	Eh
Final Single Point Energy	-922.00798333
CPCM Dielectric	-0.01556856	Eh
Nuclear Repulsion	999.22054927	Eh
Dispersion correction	-0.015496547	Eh

Report data

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