thiobencarb_CONF10_octanol

Title:	thiobencarb_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365743
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_CONF10_octanol
Cl	5.096363	-0.336538	1.225782
S	-1.249322	-0.078030	-1.492546
O	-1.795672	1.212477	0.745468
N	-2.912094	-0.734594	0.475933
C	-3.673141	-0.503228	1.702176
C	-3.236736	-1.900544	-0.333056
C	-2.042585	0.214342	0.093158
C	-4.840673	0.458634	1.543120
C	-4.358977	-1.677151	-1.333673
C	-0.017839	1.260613	-1.502244
C	1.257510	0.881079	-0.814447
C	2.215443	0.126891	-1.488293
C	1.513000	1.256699	0.500653
C	3.397069	-0.250726	-0.871840
C	2.691022	0.887396	1.133800
C	3.622737	0.131862	0.441679
H	-4.037151	-1.475601	2.036139
H	-2.995073	-0.143905	2.477815
H	-2.336585	-2.248793	-0.842864
H	-3.507289	-2.702657	0.354548
H	-5.343329	0.584844	2.503869
H	-4.512233	1.445086	1.211368
H	-5.578061	0.085960	0.829962
H	-4.503616	-2.578486	-1.931003
H	-5.304212	-1.456611	-0.836869
H	-4.134486	-0.857468	-2.017780
H	-0.467148	2.156532	-1.076569
H	0.157923	1.457192	-2.560973
H	2.041820	-0.172525	-2.515341
H	0.790578	1.849297	1.045636
H	4.130922	-0.833671	-1.412297
H	2.874780	1.190220	2.156051

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	1.733721
S2	C10	1.818958
S2	C7	1.796999
O3	C7	1.217681
N4	C7	1.342774
N4	C5	1.461641
N4	C6	1.455780
C5	C8	1.521055
C5	H18	1.091103
C5	H17	1.090662
C6	H20	1.090589
C6	H19	1.091537
C6	C9	1.520054
C8	H21	1.091618
C8	H22	1.091339
C8	H23	1.091431
C9	H25	1.090377
C9	H26	1.090999
C9	H24	1.090930
C10	C11	1.497874
C10	H28	1.091074
C10	H27	1.088921
C11	C13	1.391350
C11	C12	1.393020
C12	H29	1.083800
C12	C14	1.385225
C13	C15	1.387442
C13	H30	1.081699
C14	H31	1.081877
C14	C16	1.386590
C15	H32	1.081881
C15	C16	1.384903

Solvation input


CPCM Dielectric	-0.01885303Eh
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	-1455.39958310	Eh
Nuclear Repulsion	1297.88038950	Eh
Electronic Energy	-2753.27997260	Eh
One Electron Energy	-4574.85231338	Eh
Two Electron Energy	1821.57234078	Eh
Potential Energy	-2906.71844166	Eh
Kinetic Energy	1451.31885856	Eh
Virial Ratio	2.00281174
Dispersion correction	-0.013956750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.35657	35.79627	-1.56029
y	-3.08800	2.10769	-0.98031
z	-2.26126	1.59929	-0.66196
μ [Debye]			4.97682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3995831	Eh
Final Single Point Energy	-1455.41353985
CPCM Dielectric	-0.01885303	Eh
Nuclear Repulsion	1297.8803895	Eh
Dispersion correction	-0.013956750	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License