thiobencarb_CONF20_octanol

Title:	thiobencarb_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365737
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_CONF20_octanol
Cl	4.716230	-0.646338	1.447041
S	-1.365223	0.020256	-1.781701
O	-1.866032	1.750365	0.149743
N	-3.242705	-0.046431	0.093752
C	-3.973918	0.430645	1.264809
C	-3.560050	-1.366713	-0.434876
C	-2.207962	0.690432	-0.343042
C	-3.305594	0.105038	2.591420
C	-2.742474	-2.495824	0.171575
C	0.056204	1.149064	-1.903291
C	1.216833	0.717462	-1.059783
C	1.406673	1.215007	0.226273
C	2.132131	-0.207690	-1.555459
C	2.479037	0.800325	1.002039
C	3.209560	-0.632056	-0.794703
C	3.372200	-0.123523	0.484602
H	-4.119784	1.506852	1.174617
H	-4.965427	-0.019569	1.227514
H	-4.621398	-1.536922	-0.254608
H	-3.453722	-1.362981	-1.521719
H	-3.242496	-0.969841	2.759652
H	-2.298845	0.518911	2.648461
H	-3.886488	0.532954	3.409688
H	-3.007110	-3.439344	-0.307326
H	-1.673326	-2.338186	0.028976
H	-2.932277	-2.602238	1.239099
H	-0.271577	2.160273	-1.671900
H	0.323476	1.128382	-2.959983
H	0.716551	1.940375	0.635548
H	2.008105	-0.605097	-2.555976
H	2.613612	1.199306	1.998608
H	3.912806	-1.347773	-1.199055

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	1.733794
S2	C10	1.819188
S2	C7	1.796965
O3	C7	1.217872
N4	C6	1.457155
N4	C5	1.460701
N4	C7	1.343298
C5	H18	1.089575
C5	C8	1.520715
C5	H17	1.089786
C6	H20	1.092038
C6	H19	1.089921
C6	C9	1.520232
C8	H22	1.089995
C8	H23	1.090923
C8	H21	1.089793
C9	H25	1.090074
C9	H26	1.089475
C9	H24	1.090692
C10	C11	1.498281
C10	H28	1.090165
C10	H27	1.087900
C11	C12	1.391952
C11	C13	1.392613
C12	C14	1.386989
C12	H29	1.081634
C13	H30	1.083674
C13	C15	1.385529
C14	H31	1.081872
C14	C16	1.385271
C15	H32	1.081807
C15	C16	1.386246

Solvation input


CPCM Dielectric	-0.01872530Eh
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	-1455.39928757	Eh
Nuclear Repulsion	1312.59368461	Eh
Electronic Energy	-2767.99297218	Eh
One Electron Energy	-4604.22360286	Eh
Two Electron Energy	1836.23063068	Eh
Potential Energy	-2906.72963902	Eh
Kinetic Energy	1451.33035145	Eh
Virial Ratio	2.00280359
Dispersion correction	-0.014297741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.69650	28.20949	-1.48701
y	-4.18831	3.20534	-0.98296
z	2.56251	-3.03672	-0.47420
μ [Debye]			4.68841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39928757	Eh
Final Single Point Energy	-1455.41358531
CPCM Dielectric	-0.0187253	Eh
Nuclear Repulsion	1312.59368461	Eh
Dispersion correction	-0.014297741	Eh

Report data

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