thiobencarb_CONF26_water

Title:	thiobencarb_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365717
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_CONF26_water
Cl	5.711630	-0.607379	-0.273678
S	-1.041736	-0.155511	-0.250168
O	-2.760383	1.746436	0.337158
N	-3.696896	-0.189576	-0.381309
C	-5.044159	0.342849	-0.181197
C	-3.550517	-1.604905	-0.699546
C	-2.656346	0.591791	-0.049807
C	-5.545411	0.278717	1.251676
C	-3.458758	-2.520853	0.508966
C	0.020384	1.256978	0.193270
C	1.441477	0.795635	0.076793
C	2.123379	0.899250	-1.131510
C	2.096084	0.237139	1.169938
C	3.436527	0.470457	-1.249109
C	3.408977	-0.196679	1.070860
C	4.068080	-0.074198	-0.142015
H	-5.069701	1.371161	-0.540320
H	-5.707369	-0.225120	-0.832747
H	-4.408292	-1.883437	-1.310841
H	-2.681307	-1.741507	-1.346241
H	-5.639000	-0.747918	1.603726
H	-4.889428	0.816710	1.935712
H	-6.532569	0.738554	1.310186
H	-4.372235	-2.499933	1.101711
H	-3.304515	-3.547311	0.175150
H	-2.624510	-2.254080	1.158034
H	-0.204634	1.573337	1.210396
H	-0.177747	2.084242	-0.486145
H	1.628597	1.326905	-1.994872
H	1.579688	0.145454	2.117560
H	3.956908	0.562667	-2.192708
H	3.908673	-0.621213	1.930863

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	1.732880
S2	C10	1.822049
S2	C7	1.790411
O3	C7	1.222199
N4	C5	1.462409
N4	C7	1.342823
N4	C6	1.458032
C5	H17	1.089517
C5	C8	1.519372
C5	H18	1.089474
C6	H20	1.091971
C6	H19	1.089513
C6	C9	1.519171
C8	H22	1.089796
C8	H23	1.090575
C8	H21	1.089347
C9	H26	1.090150
C9	H25	1.090339
C9	H24	1.089139
C10	H28	1.088681
C10	C11	1.498636
C10	H27	1.088697
C11	C12	1.391302
C11	C13	1.391184
C12	C14	1.386380
C12	H29	1.083094
C13	C15	1.386255
C13	H30	1.083078
C14	H31	1.081517
C14	C16	1.386061
C15	H32	1.081448
C15	C16	1.385815

Solvation input


CPCM Dielectric	-0.02520275Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1455.39037184	Eh
Nuclear Repulsion	1270.82619720	Eh
Electronic Energy	-2726.21656904	Eh
One Electron Energy	-4520.44774300	Eh
Two Electron Energy	1794.23117396	Eh
Potential Energy	-2906.72284820	Eh
Kinetic Energy	1451.33247637	Eh
Virial Ratio	2.00279598
Dispersion correction	-0.013230633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.80126	38.38032	-1.42094
y	-3.72986	2.60673	-1.12313
z	4.18998	-4.49136	-0.30139
μ [Debye]			4.66703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39037184	Eh
Final Single Point Energy	-1455.40360247
CPCM Dielectric	-0.02520275	Eh
Nuclear Repulsion	1270.8261972	Eh
Dispersion correction	-0.013230633	Eh

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