thiobencarb_CONF14_water

Title:	thiobencarb_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365726
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_CONF14_water
Cl	4.702985	-0.805297	-1.588164
S	-1.420022	1.523576	0.619747
O	-1.669754	-0.839042	1.778808
N	-3.330627	-0.290898	0.341068
C	-3.818743	0.550797	-0.746310
C	-4.016208	-1.557667	0.595009
C	-2.170335	-0.065257	0.977269
C	-3.181200	0.267898	-2.095651
C	-3.483306	-2.738060	-0.198678
C	0.113528	1.421491	1.593093
C	1.259839	0.854723	0.813351
C	1.994133	1.674214	-0.040557
C	1.615071	-0.486714	0.915661
C	3.053304	1.174952	-0.781335
C	2.673117	-1.003786	0.181751
C	3.381651	-0.166938	-0.664476
H	-4.895448	0.397171	-0.805010
H	-3.694762	1.602205	-0.480130
H	-3.967889	-1.771427	1.662201
H	-5.069241	-1.397806	0.363165
H	-3.400208	-0.741814	-2.440190
H	-3.575185	0.963371	-2.837241
H	-2.098771	0.392108	-2.065457
H	-3.640765	-2.612876	-1.269534
H	-2.418631	-2.895714	-0.025131
H	-4.006766	-3.644743	0.106816
H	-0.082627	0.861054	2.505124
H	0.318732	2.452250	1.883385
H	1.741513	2.723921	-0.130371
H	1.070649	-1.144452	1.580197
H	3.614412	1.827416	-1.436680
H	2.939021	-2.047873	0.276059

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	1.733962
S2	C10	1.819230
S2	C7	1.793093
O3	C7	1.221388
N4	C7	1.342365
N4	C5	1.459143
N4	C6	1.462604
C5	H17	1.089192
C5	H18	1.091642
C5	C8	1.518952
C6	H19	1.089462
C6	H20	1.090039
C6	C9	1.518964
C8	H23	1.089951
C8	H22	1.090350
C8	H21	1.089123
C9	H26	1.090601
C9	H24	1.089586
C9	H25	1.090186
C10	H27	1.088286
C10	H28	1.090340
C10	C11	1.497749
C11	C13	1.391442
C11	C12	1.392807
C12	C14	1.385589
C12	H29	1.083406
C13	H30	1.081953
C13	C15	1.387605
C14	H31	1.081679
C14	C16	1.386411
C15	H32	1.081534
C15	C16	1.385076

Solvation input


CPCM Dielectric	-0.02350794Eh
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	-1455.38975584	Eh
Nuclear Repulsion	1306.29106118	Eh
Electronic Energy	-2761.68081703	Eh
One Electron Energy	-4591.74614249	Eh
Two Electron Energy	1830.06532546	Eh
Potential Energy	-2906.71918019	Eh
Kinetic Energy	1451.32942435	Eh
Virial Ratio	2.00279766
Dispersion correction	-0.014105549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.24337	29.49513	-1.74824
y	-3.53488	4.28825	0.75337
z	-0.79215	0.16957	-0.62258
μ [Debye]			5.09090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38975584	Eh
Final Single Point Energy	-1455.40386139
CPCM Dielectric	-0.02350794	Eh
Nuclear Repulsion	1306.29106118	Eh
Dispersion correction	-0.014105549	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License