thiobencarb_CONF19_water

Title:	thiobencarb_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365721
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_CONF19_water
Cl	4.694240	-1.619532	-0.381107
S	-1.319178	1.469196	1.037379
O	-1.910843	0.881569	-1.469843
N	-3.286175	-0.029410	0.080016
C	-4.062568	-0.702889	-0.960614
C	-3.542186	-0.384029	1.471781
C	-2.225639	0.698146	-0.304241
C	-3.419232	-1.960009	-1.521126
C	-2.744192	-1.575716	1.972215
C	0.082490	2.201205	0.137616
C	1.230705	1.251137	-0.011631
C	1.444205	0.545688	-1.191673
C	2.109130	1.052235	1.051327
C	2.506589	-0.339210	-1.313094
C	3.174376	0.173078	0.947922
C	3.361940	-0.519308	-0.238783
H	-5.029960	-0.945434	-0.522198
H	-4.260521	0.006965	-1.764161
H	-3.367936	0.485392	2.108112
H	-4.609061	-0.587512	1.556967
H	-3.293763	-2.726945	-0.757363
H	-4.058066	-2.373762	-2.302481
H	-2.444983	-1.756593	-1.964968
H	-2.948373	-1.733593	3.031644
H	-3.012459	-2.489812	1.443789
H	-1.671444	-1.417029	1.859790
H	0.371803	3.060552	0.744193
H	-0.266895	2.584211	-0.819639
H	0.783909	0.687777	-2.037031
H	1.965654	1.595512	1.977838
H	2.661582	-0.876984	-2.238796
H	3.849641	0.035338	1.781730

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	1.733716
S2	C10	1.819364
S2	C7	1.793358
O3	C7	1.221216
N4	C5	1.462625
N4	C6	1.458872
N4	C7	1.342285
C5	H18	1.090305
C5	H17	1.089442
C5	C8	1.519344
C6	H19	1.091409
C6	H20	1.089442
C6	C9	1.518995
C8	H21	1.089618
C8	H22	1.090787
C8	H23	1.089741
C9	H26	1.090234
C9	H24	1.090415
C9	H25	1.089391
C10	H27	1.090924
C10	C11	1.497766
C10	H28	1.088623
C11	C13	1.393224
C11	C12	1.391309
C12	H29	1.082040
C12	C14	1.387965
C13	H30	1.083586
C13	C15	1.385048
C14	H31	1.081734
C14	C16	1.384993
C15	C16	1.386668
C15	H32	1.081754

Solvation input


CPCM Dielectric	-0.02345055Eh
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	-1455.38981086	Eh
Nuclear Repulsion	1311.63706863	Eh
Electronic Energy	-2767.02687949	Eh
One Electron Energy	-4602.43730875	Eh
Two Electron Energy	1835.41042926	Eh
Potential Energy	-2906.71692327	Eh
Kinetic Energy	1451.32711241	Eh
Virial Ratio	2.00279930
Dispersion correction	-0.014269112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.91265	28.41388	-1.49877
y	-4.02355	3.87139	-0.15216
z	2.43099	-1.19073	1.24026
μ [Debye]			4.95990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38981086	Eh
Final Single Point Energy	-1455.40407997
CPCM Dielectric	-0.02345055	Eh
Nuclear Repulsion	1311.63706863	Eh
Dispersion correction	-0.014269112	Eh

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