thiobencarb_CONF13_octanol

Title:	thiobencarb_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365741
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_CONF13_octanol
Cl	4.732599	-0.831663	1.435336
S	-1.324482	0.358435	-1.730416
O	-1.890523	1.511548	0.576514
N	-3.320081	-0.126626	-0.041445
C	-4.110178	0.064787	1.172844
C	-3.659266	-1.232564	-0.925667
C	-2.235285	0.647207	-0.208409
C	-3.523866	-0.582236	2.416327
C	-2.973809	-2.542170	-0.574837
C	0.056748	1.524439	-1.520336
C	1.214086	0.942299	-0.768433
C	2.126590	0.119195	-1.424158
C	1.411669	1.207302	0.583134
C	3.208890	-0.429815	-0.756731
C	2.490581	0.665925	1.267649
C	3.380925	-0.150369	0.590343
H	-4.246891	1.133684	1.338918
H	-5.100026	-0.345385	0.973073
H	-4.741578	-1.356141	-0.884766
H	-3.442559	-0.955582	-1.959250
H	-2.534216	-0.190866	2.649555
H	-4.169425	-0.376303	3.271510
H	-3.448151	-1.664584	2.314089
H	-1.888268	-2.439668	-0.573874
H	-3.282505	-2.908722	0.403896
H	-3.235630	-3.304202	-1.310034
H	-0.317446	2.436419	-1.058556
H	0.350687	1.776037	-2.540412
H	1.997938	-0.095673	-2.478421
H	0.725105	1.851437	1.115813
H	3.910514	-1.062133	-1.284108
H	2.631395	0.885167	2.317647

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	1.733550
S2	C10	1.819751
S2	C7	1.797069
O3	C7	1.217395
N4	C7	1.342936
N4	C5	1.461297
N4	C6	1.456020
C5	H18	1.089931
C5	H17	1.090326
C5	C8	1.519424
C6	C9	1.519211
C6	H20	1.091776
C6	H19	1.090112
C8	H22	1.091097
C8	H23	1.089799
C8	H21	1.089483
C9	H24	1.090370
C9	H25	1.089758
C9	H26	1.090760
C10	C11	1.497891
C10	H28	1.090989
C10	H27	1.088563
C11	C13	1.391402
C11	C12	1.392889
C12	H29	1.083601
C12	C14	1.385007
C13	C15	1.387696
C13	H30	1.081678
C14	H31	1.081771
C14	C16	1.386468
C15	H32	1.081846
C15	C16	1.384844

Solvation input


CPCM Dielectric	-0.01881925Eh
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	-1455.39956064	Eh
Nuclear Repulsion	1307.59277590	Eh
Electronic Energy	-2762.99233654	Eh
One Electron Energy	-4594.28677191	Eh
Two Electron Energy	1831.29443537	Eh
Potential Energy	-2906.73092029	Eh
Kinetic Energy	1451.33135965	Eh
Virial Ratio	2.00280308
Dispersion correction	-0.014132650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.97450	29.39662	-1.57788
y	-5.10944	4.35542	-0.75402
z	0.04207	-0.87484	-0.83276
μ [Debye]			4.92331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39956064	Eh
Final Single Point Energy	-1455.41369329
CPCM Dielectric	-0.01881925	Eh
Nuclear Repulsion	1307.5927759	Eh
Dispersion correction	-0.014132650	Eh

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