thiobencarb_CONF12_octanol

Title:	thiobencarb_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365742
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_CONF12_octanol
Cl	4.803179	-1.481434	0.406613
S	-1.350781	1.678660	0.326845
O	-1.885998	0.077755	-1.705091
N	-3.323619	-0.071123	0.036798
C	-4.156795	-1.031380	-0.681891
C	-3.611709	0.180498	1.443126
C	-2.235623	0.410183	-0.587672
C	-3.714763	-2.477976	-0.541388
C	-2.801750	-0.673858	2.403926
C	0.047813	1.997839	-0.791224
C	1.230606	1.122645	-0.509798
C	2.128819	1.470961	0.495444
C	1.459262	-0.047241	-1.227881
C	3.227508	0.678650	0.785195
C	2.554210	-0.853074	-0.950719
C	3.429813	-0.482813	0.056309
H	-5.173996	-0.913116	-0.307575
H	-4.179692	-0.750664	-1.733779
H	-3.472117	1.240297	1.667207
H	-4.675643	-0.006872	1.586285
H	-2.679301	-2.614182	-0.853151
H	-3.815545	-2.838280	0.481762
H	-4.337097	-3.112584	-1.174509
H	-3.006530	-1.735302	2.268461
H	-1.730514	-0.515331	2.281767
H	-3.060119	-0.416255	3.431840
H	0.297909	3.046142	-0.622395
H	-0.296307	1.908693	-1.819622
H	1.974225	2.379159	1.065796
H	0.782347	-0.340615	-2.019250
H	3.916829	0.968118	1.566961
H	2.719409	-1.757264	-1.521171

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	1.733808
S2	C10	1.818796
S2	C7	1.796753
O3	C7	1.217116
N4	C6	1.457418
N4	C7	1.343634
N4	C5	1.460407
C5	C8	1.519136
C5	H18	1.088942
C5	H17	1.090320
C6	C9	1.519570
C6	H19	1.092187
C6	H20	1.089751
C8	H22	1.089409
C8	H21	1.089922
C8	H23	1.091270
C9	H25	1.089771
C9	H26	1.090743
C9	H24	1.089472
C10	C11	1.498054
C10	H27	1.090867
C10	H28	1.088103
C11	C12	1.392344
C11	C13	1.391603
C12	H29	1.083524
C12	C14	1.385218
C13	C15	1.387479
C13	H30	1.081918
C14	H31	1.081718
C14	C16	1.386073
C15	C16	1.384875
C15	H32	1.081788

Solvation input


CPCM Dielectric	-0.01879031Eh
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	-1455.39907437	Eh
Nuclear Repulsion	1306.61536646	Eh
Electronic Energy	-2762.01444083	Eh
One Electron Energy	-4592.27728383	Eh
Two Electron Energy	1830.26284300	Eh
Potential Energy	-2906.73897954	Eh
Kinetic Energy	1451.33990517	Eh
Virial Ratio	2.00279684
Dispersion correction	-0.014094117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.21736	29.64205	-1.57532
y	-3.15776	3.52822	0.37046
z	3.38995	-2.40073	0.98922
μ [Debye]			4.82099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39907437	Eh
Final Single Point Energy	-1455.41316848
CPCM Dielectric	-0.01879031	Eh
Nuclear Repulsion	1306.61536646	Eh
Dispersion correction	-0.014094117	Eh

Report data

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