esprocarb_CONF111_octanol

Title:	esprocarb_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368065
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF111_octanol
S	-0.459487	2.000982	0.094311
O	0.360776	0.146202	1.760636
N	1.744955	0.500041	-0.009720
C	2.650845	-0.584457	0.405256
C	2.392364	-1.906317	-0.347441
C	4.111037	-0.155161	0.367718
C	0.973066	-2.425035	-0.139506
C	2.721077	-1.885780	-1.837397
C	2.065663	1.297644	-1.188574
C	0.641838	0.725987	0.727811
C	2.679184	2.654804	-0.880353
C	-1.966251	1.594252	1.027640
C	-2.637914	0.350040	0.527489
C	-3.232762	0.332504	-0.733742
C	-2.674366	-0.806238	1.300533
C	-3.841059	-0.816137	-1.214187
C	-3.281474	-1.960138	0.819363
C	-3.862087	-1.970644	-0.440015
H	2.420275	-0.782977	1.451437
H	3.074448	-2.622499	0.125386
H	4.730672	-0.973477	0.737144
H	4.474810	0.098208	-0.627947
H	4.282953	0.702055	1.018923
H	0.229067	-1.771998	-0.602033
H	0.859622	-3.409992	-0.596501
H	0.721350	-2.525964	0.916728
H	3.721776	-1.504341	-2.046329
H	2.677942	-2.899864	-2.239431
H	2.004697	-1.290562	-2.406813
H	2.758194	0.726509	-1.800787
H	1.169494	1.415139	-1.801766
H	2.027311	3.278687	-0.268439
H	3.631511	2.555662	-0.360278
H	2.864653	3.190450	-1.812496
H	-2.604380	2.467934	0.880740
H	-1.735535	1.539619	2.090084
H	-3.216635	1.225737	-1.348007
H	-2.226613	-0.808260	2.286016
H	-4.299179	-0.811805	-2.195203
H	-3.297716	-2.852527	1.432278
H	-4.332808	-2.869943	-0.816432

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	C10	1.799959
S1	C12	1.818480
O2	C10	1.217322
N3	C9	1.459014
N3	C4	1.472745
N3	C10	1.346057
C4	C6	1.522454
C4	H19	1.089526
C4	C5	1.542945
C5	C7	1.525356
C5	H20	1.096230
C5	C8	1.525924
C6	H22	1.089897
C6	H21	1.090901
C6	H23	1.090157
C7	H26	1.090494
C7	H24	1.092668
C7	H25	1.091721
C8	H28	1.091723
C8	H27	1.091122
C8	H29	1.091659
C9	C11	1.520951
C9	H30	1.086554
C9	H31	1.092213
C11	H33	1.089603
C11	H32	1.090233
C11	H34	1.090966
C12	H36	1.088578
C12	H35	1.091837
C12	C13	1.499782
C13	C15	1.391368
C13	C14	1.394581
C14	H37	1.084180
C14	C16	1.385723
C15	H38	1.082434
C15	C17	1.389816
C16	C18	1.390205
C16	H39	1.082721
C17	C18	1.386815
C17	H40	1.082722
C18	H41	1.082593

Solvation input


CPCM Dielectric	-0.01974198Eh
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	-1113.73570766	Eh
Nuclear Repulsion	1532.58496440	Eh
Electronic Energy	-2646.32067206	Eh
One Electron Energy	-4565.96522605	Eh
Two Electron Energy	1919.64455398	Eh
Potential Energy	-2223.37832676	Eh
Kinetic Energy	1109.64261910	Eh
Virial Ratio	2.00368865
Dispersion correction	-0.021344878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.02324	-18.13062	0.89262
y	-7.38897	7.46116	0.07219
z	-7.76967	6.59291	-1.17676
μ [Debye]			3.75873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.73570766	Eh
Final Single Point Energy	-1113.75705254
CPCM Dielectric	-0.01974198	Eh
Nuclear Repulsion	1532.5849644	Eh
Dispersion correction	-0.021344878	Eh

Report data

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