vernolate_CONF39_octanol

Title:	vernolate_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365590
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_CONF39_octanol
S	-1.011179	-0.601115	1.199294
O	-0.892913	1.272228	-0.652941
N	1.108403	0.378003	-0.084570
C	1.909116	-0.629918	0.593244
C	1.848095	1.337188	-0.898596
C	2.392171	-1.743447	-0.329941
C	2.485357	2.453783	-0.078626
C	-0.230635	0.483951	-0.001929
C	1.277826	-2.524004	-1.006628
C	1.497915	3.288126	0.720822
C	-2.771352	-0.265401	0.913987
C	-3.449514	-1.285785	0.012476
C	-2.922107	-1.330164	-1.410367
H	1.352133	-1.057549	1.426050
H	2.770003	-0.132503	1.045797
H	1.182809	1.754115	-1.652153
H	2.625385	0.795209	-1.441068
H	3.065252	-1.332144	-1.087101
H	3.003485	-2.417936	0.275178
H	3.240821	2.035928	0.592892
H	3.030600	3.094566	-0.776818
H	0.620321	-3.002009	-0.279313
H	0.662829	-1.885219	-1.642729
H	1.690006	-3.308333	-1.643519
H	2.014514	4.084390	1.259014
H	0.751189	3.756863	0.078081
H	0.969713	2.690585	1.465660
H	-2.874873	0.748903	0.529776
H	-3.225022	-0.280133	1.906345
H	-3.371385	-2.276426	0.466709
H	-4.516186	-1.041891	-0.000789
H	-1.865164	-1.600130	-1.441054
H	-3.461826	-2.075995	-1.995379
H	-3.038783	-0.370031	-1.914528

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	1.814473
S1	C8	1.797096
O2	C8	1.218117
N3	C4	1.454812
N3	C5	1.459390
N3	C8	1.345763
C4	H15	1.092407
C4	H14	1.089341
C4	C6	1.524979
C5	H17	1.091878
C5	C7	1.524873
C5	H16	1.088247
C6	H19	1.093073
C6	H18	1.093389
C6	C9	1.519519
C7	H20	1.093739
C7	C10	1.519963
C7	H21	1.093327
C9	H24	1.091189
C9	H22	1.090774
C9	H23	1.091280
C10	H25	1.091129
C10	H27	1.091254
C10	H26	1.091068
C11	H28	1.089563
C11	H29	1.091241
C11	C12	1.521121
C12	H30	1.092612
C12	H31	1.094280
C12	C13	1.518094
C13	H32	1.091307
C13	H33	1.090779
C13	H34	1.090709

Solvation input


CPCM Dielectric	-0.01574541Eh
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	-921.99192452	Eh
Nuclear Repulsion	1004.04152634	Eh
Electronic Energy	-1926.03345087	Eh
One Electron Energy	-3254.20999042	Eh
Two Electron Energy	1328.17653956	Eh
Potential Energy	-1840.74394435	Eh
Kinetic Energy	918.75201983	Eh
Virial Ratio	2.00352642
Dispersion correction	-0.015628257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56064	-3.42488	1.13576
y	-1.85804	1.15781	-0.70023
z	-4.97307	5.29985	0.32678
μ [Debye]			3.49167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99192452	Eh
Final Single Point Energy	-922.00755278
CPCM Dielectric	-0.01574541	Eh
Nuclear Repulsion	1004.04152634	Eh
Dispersion correction	-0.015628257	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License