thiobencarb_CONF7_octanol

Title:	thiobencarb_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365731
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16ClNOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
thiobencarb_CONF7_octanol
Cl	4.803022	0.223312	-1.892851
S	-1.317995	0.985696	1.224464
O	-1.466635	-1.651838	1.091390
N	-3.079280	-0.540688	-0.039967
C	-3.681593	0.702801	-0.499159
C	-3.713991	-1.780720	-0.475820
C	-1.981623	-0.610039	0.726599
C	-3.114735	1.180684	-1.823101
C	-4.749792	-2.286033	0.511644
C	0.240523	0.479820	2.015304
C	1.379810	0.399592	1.046143
C	2.090724	1.548492	0.708259
C	1.747119	-0.805684	0.455428
C	3.140222	1.505090	-0.195078
C	2.795897	-0.867724	-0.450492
C	3.485571	0.290964	-0.767751
H	-4.753916	0.525011	-0.592624
H	-3.587488	1.475546	0.265540
H	-4.180183	-1.583040	-1.442139
H	-2.951003	-2.537603	-0.651748
H	-2.050728	1.404101	-1.744217
H	-3.247564	0.430269	-2.603837
H	-3.626190	2.088557	-2.144932
H	-4.298360	-2.527691	1.474108
H	-5.535171	-1.547508	0.679276
H	-5.222866	-3.191059	0.128098
H	0.079461	-0.458516	2.543539
H	0.427158	1.247484	2.767249
H	1.826229	2.498428	1.157575
H	1.215868	-1.715201	0.702623
H	3.683257	2.407384	-0.442561
H	3.070269	-1.813913	-0.897460

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.733812
S2	C10	1.819428
S2	C7	1.798511
O3	C7	1.218044
N4	C5	1.455989
N4	C6	1.459625
N4	C7	1.340628
C5	H18	1.091217
C5	H17	1.090973
C5	C8	1.517407
C6	C9	1.517666
C6	H20	1.089024
C6	H19	1.090956
C8	H21	1.090068
C8	H22	1.091016
C8	H23	1.090594
C9	H24	1.090196
C9	H25	1.091027
C9	H26	1.090861
C10	C11	1.497893
C10	H28	1.090670
C10	H27	1.088783
C11	C12	1.392672
C11	C13	1.391600
C12	H29	1.083615
C12	C14	1.385405
C13	C15	1.387255
C13	H30	1.081922
C14	H31	1.081790
C14	C16	1.386118
C15	C16	1.385230
C15	H32	1.081820

Solvation input


CPCM Dielectric	-0.01905582Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.40074865	Eh
Nuclear Repulsion	1299.82917137	Eh
Electronic Energy	-2755.22992002	Eh
One Electron Energy	-4578.69396072	Eh
Two Electron Energy	1823.46404070	Eh
Potential Energy	-2906.73041731	Eh
Kinetic Energy	1451.32966866	Eh
Virial Ratio	2.00280507
Dispersion correction	-0.013784882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.99102	32.25312	-1.73790
y	-3.41126	4.20227	0.79102
z	1.59530	-1.78925	-0.19395
μ [Debye]			4.87842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.40074865	Eh
Final Single Point Energy	-1455.41453353
CPCM Dielectric	-0.01905582	Eh
Nuclear Repulsion	1299.82917137	Eh
Dispersion correction	-0.013784882	Eh

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