thiobencarb_CONF9_water

Title:	thiobencarb_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365711
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_CONF9_water
Cl	5.147531	0.007426	1.422914
S	-1.160840	-0.464240	-1.393106
O	-2.028099	1.519919	0.132249
N	-3.250416	-0.382613	0.225155
C	-4.240418	0.217088	1.115694
C	-3.470460	-1.773893	-0.148133
C	-2.226795	0.363463	-0.209514
C	-3.912887	0.021114	2.583824
C	-4.332222	-1.939114	-1.386242
C	0.087764	0.818446	-1.717248
C	1.343335	0.626563	-0.923902
C	2.439511	-0.007287	-1.499590
C	1.442878	1.062923	0.395045
C	3.612212	-0.205148	-0.785962
C	2.607462	0.875715	1.122412
C	3.684820	0.240895	0.522795
H	-4.340371	1.275760	0.883485
H	-5.202820	-0.239660	0.881241
H	-2.512868	-2.282098	-0.270048
H	-3.946580	-2.260340	0.704053
H	-4.697498	0.459615	3.200934
H	-3.843188	-1.037138	2.839100
H	-2.969825	0.499655	2.848066
H	-5.312002	-1.480023	-1.249167
H	-3.865860	-1.492001	-2.264004
H	-4.486960	-2.998547	-1.590726
H	-0.367040	1.791465	-1.539115
H	0.296148	0.747332	-2.784578
H	2.383460	-0.352251	-2.524780
H	0.605760	1.560355	0.867348
H	4.455958	-0.697034	-1.250464
H	2.672060	1.225285	2.143879

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	1.733276
S2	C10	1.819166
S2	C7	1.795061
O3	C7	1.222159
N4	C5	1.460413
N4	C7	1.339166
N4	C6	1.457197
C5	C8	1.516934
C5	H17	1.088438
C5	H18	1.090782
C6	H19	1.090925
C6	H20	1.090661
C6	C9	1.517513
C8	H23	1.090042
C8	H21	1.090285
C8	H22	1.090835
C9	H25	1.089894
C9	H24	1.090653
C9	H26	1.090026
C10	C11	1.497557
C10	H28	1.089805
C10	H27	1.088735
C11	C13	1.392817
C11	C12	1.390965
C12	H29	1.083123
C12	C14	1.386954
C13	C15	1.385773
C13	H30	1.082255
C14	H31	1.081490
C14	C16	1.384583
C15	H32	1.081558
C15	C16	1.386808

Solvation input


CPCM Dielectric	-0.02347074Eh
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	-1455.39051807	Eh
Nuclear Repulsion	1288.56530272	Eh
Electronic Energy	-2743.95582079	Eh
One Electron Energy	-4556.16818972	Eh
Two Electron Energy	1812.21236893	Eh
Potential Energy	-2906.72541730	Eh
Kinetic Energy	1451.33489923	Eh
Virial Ratio	2.00279441
Dispersion correction	-0.013504166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.14683	34.48686	-1.65997
y	-5.06865	3.82330	-1.24535
z	-1.06753	0.55113	-0.51641
μ [Debye]			5.43558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39051807	Eh
Final Single Point Energy	-1455.40402223
CPCM Dielectric	-0.02347074	Eh
Nuclear Repulsion	1288.56530272	Eh
Dispersion correction	-0.013504166	Eh

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