thiobencarb_CONF6_water

Title:	thiobencarb_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365714
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_CONF6_water
Cl	5.021562	-0.079562	1.446074
S	-1.241073	-0.547517	-1.446013
O	-1.989487	1.617319	-0.119456
N	-3.207439	-0.241199	0.297908
C	-4.114041	0.484362	1.185780
C	-3.448847	-1.670647	0.146855
C	-2.214134	0.429395	-0.299454
C	-3.605924	0.566624	2.612612
C	-4.428460	-2.006928	-0.961639
C	0.074588	0.626300	-1.895253
C	1.305059	0.465540	-1.056385
C	1.478672	1.185153	0.122695
C	2.302089	-0.424190	-1.445534
C	2.617715	1.023426	0.897241
C	3.446698	-0.599434	-0.683261
C	3.592713	0.128395	0.486358
H	-4.296620	1.479560	0.783045
H	-5.071074	-0.037036	1.158200
H	-2.502772	-2.192681	-0.000805
H	-3.831763	-2.030812	1.102642
H	-4.345901	1.063248	3.241233
H	-3.429709	-0.426208	3.029052
H	-2.677239	1.133829	2.676246
H	-4.053980	-1.702649	-1.939089
H	-4.599348	-3.083305	-0.988257
H	-5.391517	-1.521461	-0.798646
H	-0.328405	1.636068	-1.845027
H	0.293201	0.414528	-2.941839
H	0.721597	1.887470	0.446389
H	2.191071	-0.990563	-2.362200
H	2.740009	1.593853	1.807996
H	4.213762	-1.291527	-1.003302

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	1.733756
S2	C10	1.819513
S2	C7	1.793266
O3	C7	1.222305
N4	C5	1.461740
N4	C7	1.339101
N4	C6	1.457538
C5	C8	1.516839
C5	H17	1.089013
C5	H18	1.090197
C6	H19	1.090587
C6	H20	1.090813
C6	C9	1.517065
C8	H23	1.090058
C8	H21	1.090580
C8	H22	1.090958
C9	H24	1.090059
C9	H26	1.090745
C9	H25	1.090183
C10	H28	1.089946
C10	C11	1.497866
C10	H27	1.088374
C11	C12	1.392198
C11	C13	1.391806
C12	C14	1.386902
C12	H29	1.082215
C13	H30	1.083227
C13	C15	1.386326
C14	H31	1.081581
C14	C16	1.385831
C15	H32	1.081576
C15	C16	1.385303

Solvation input


CPCM Dielectric	-0.02364942Eh
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	-1455.39061812	Eh
Nuclear Repulsion	1292.95338708	Eh
Electronic Energy	-2748.34400520	Eh
One Electron Energy	-4564.97364123	Eh
Two Electron Energy	1816.62963603	Eh
Potential Energy	-2906.72090911	Eh
Kinetic Energy	1451.33029099	Eh
Virial Ratio	2.00279766
Dispersion correction	-0.013618767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.97277	33.39462	-1.57815
y	-3.69858	2.43066	-1.26792
z	0.38033	-0.62791	-0.24758
μ [Debye]			5.18394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39061812	Eh
Final Single Point Energy	-1455.40423689
CPCM Dielectric	-0.02364942	Eh
Nuclear Repulsion	1292.95338708	Eh
Dispersion correction	-0.013618767	Eh

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