vernolate_CONF207_octanol

Title:	vernolate_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365600
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_CONF207_octanol
S	-1.074076	-0.756359	-0.315462
O	-0.672640	1.346214	1.214833
N	1.196457	0.496955	0.261860
C	1.850619	-0.536877	-0.523996
C	2.037874	1.491142	0.921887
C	2.253069	-1.756520	0.295540
C	2.022115	2.858618	0.248999
C	-0.125810	0.523195	0.501253
C	2.956895	-2.796445	-0.561548
C	2.519014	2.847998	-1.188286
C	-2.750192	-0.318518	0.228368
C	-3.738056	-1.295489	-0.394244
C	-5.163499	-0.978851	0.033858
H	2.735832	-0.091619	-0.980480
H	1.211942	-0.831335	-1.360445
H	3.054406	1.095015	0.926759
H	1.739746	1.587728	1.966818
H	2.910312	-1.440275	1.110376
H	1.366115	-2.193900	0.760328
H	1.014671	3.277381	0.291399
H	2.652102	3.521080	0.848684
H	3.863221	-2.391604	-1.016214
H	3.247087	-3.664419	0.031001
H	2.312892	-3.150853	-1.368677
H	2.500928	3.853865	-1.610285
H	3.546608	2.484468	-1.255871
H	1.898778	2.219713	-1.830019
H	-2.973800	0.702026	-0.083235
H	-2.799922	-0.365108	1.316385
H	-3.664448	-1.253220	-1.483743
H	-3.486091	-2.317538	-0.100884
H	-5.456558	0.027532	-0.269752
H	-5.869445	-1.677412	-0.416715
H	-5.278619	-1.046299	1.116870

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	1.815715
S1	C8	1.789830
O2	C8	1.218844
N3	C8	1.344019
N3	C4	1.454065
N3	C5	1.460146
C4	C6	1.523527
C4	H14	1.090979
C4	H15	1.092822
C5	H17	1.090912
C5	H16	1.090998
C5	C7	1.524145
C6	H18	1.093589
C6	C9	1.520334
C6	H19	1.092711
C7	C10	1.520792
C7	H21	1.093326
C7	H20	1.091835
C9	H22	1.091808
C9	H24	1.091697
C9	H23	1.090277
C10	H25	1.090953
C10	H26	1.092095
C10	H27	1.091447
C11	H28	1.090233
C11	H29	1.090149
C11	C12	1.522496
C12	H31	1.092763
C12	H30	1.092800
C12	C13	1.521650
C13	H34	1.091200
C13	H33	1.090579
C13	H32	1.091270

Solvation input


CPCM Dielectric	-0.01661341Eh
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	-921.99430904	Eh
Nuclear Repulsion	962.12836194	Eh
Electronic Energy	-1884.12267098	Eh
One Electron Energy	-3170.12894715	Eh
Two Electron Energy	1286.00627617	Eh
Potential Energy	-1840.74243782	Eh
Kinetic Energy	918.74812878	Eh
Virial Ratio	2.00353326
Dispersion correction	-0.013111933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.42002	-3.45887	0.96115
y	-1.80249	1.12609	-0.67640
z	-3.58419	2.98360	-0.60059
μ [Debye]			3.35481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.99430904	Eh
Final Single Point Energy	-922.00742098
CPCM Dielectric	-0.01661341	Eh
Nuclear Repulsion	962.12836194	Eh
Dispersion correction	-0.013111933	Eh

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