thiobencarb_CONF18_water

Title:	thiobencarb_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365722
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_CONF18_water
Cl	4.731092	-1.579684	-0.479410
S	-1.300313	1.380974	1.098913
O	-1.928867	0.952809	-1.431512
N	-3.299771	-0.032794	0.074461
C	-4.073043	-0.659399	-0.996680
C	-3.586579	-0.419209	1.451091
C	-2.235145	0.706131	-0.275339
C	-3.457231	-1.932524	-1.552937
C	-2.817631	-1.633325	1.943486
C	0.088639	2.173911	0.228969
C	1.249853	1.248829	0.029029
C	1.357249	0.449433	-1.105940
C	2.246937	1.164954	0.996870
C	2.423896	-0.421012	-1.268522
C	3.322525	0.302979	0.849000
C	3.397069	-0.490005	-0.284659
H	-5.062327	-0.869124	-0.592263
H	-4.216648	0.066580	-1.796112
H	-3.413810	0.432903	2.111115
H	-4.657566	-0.610458	1.509087
H	-4.066433	-2.298510	-2.380018
H	-2.450407	-1.762807	-1.933618
H	-3.410894	-2.721703	-0.803762
H	-3.060689	-1.815762	2.990515
H	-3.078274	-2.529934	1.382769
H	-1.740259	-1.484985	1.872167
H	0.370144	3.007758	0.871768
H	-0.275216	2.593054	-0.707073
H	0.604887	0.500880	-1.880751
H	2.188454	1.784367	1.883632
H	2.492514	-1.035342	-2.155968
H	4.090068	0.254508	1.609478

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	1.733478
S2	C10	1.820643
S2	C7	1.793849
O3	C7	1.221226
N4	C5	1.462165
N4	C6	1.458316
N4	C7	1.342311
C5	H18	1.089385
C5	H17	1.089138
C5	C8	1.519702
C6	H19	1.091593
C6	H20	1.089474
C6	C9	1.519148
C8	H23	1.089134
C8	H21	1.090475
C8	H22	1.089686
C9	H26	1.089872
C9	H24	1.090243
C9	H25	1.089149
C10	H27	1.089833
C10	C11	1.498056
C10	H28	1.088231
C11	C13	1.392095
C11	C12	1.392380
C12	H29	1.081216
C12	C14	1.386306
C13	H30	1.083254
C13	C15	1.386274
C14	H31	1.081513
C14	C16	1.385573
C15	C16	1.385483
C15	H32	1.081572

Solvation input


CPCM Dielectric	-0.02295924Eh
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	-1455.38968116	Eh
Nuclear Repulsion	1309.64929798	Eh
Electronic Energy	-2765.03897914	Eh
One Electron Energy	-4598.41167376	Eh
Two Electron Energy	1833.37269462	Eh
Potential Energy	-2906.72662822	Eh
Kinetic Energy	1451.33694707	Eh
Virial Ratio	2.00279241
Dispersion correction	-0.014238036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.35410	28.82970	-1.52440
y	-4.12085	3.92408	-0.19677
z	2.52653	-1.30539	1.22114
μ [Debye]			4.98977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38968116	Eh
Final Single Point Energy	-1455.40391919
CPCM Dielectric	-0.02295924	Eh
Nuclear Repulsion	1309.64929798	Eh
Dispersion correction	-0.014238036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License