thiobencarb_CONF13_water

Title:	thiobencarb_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365727
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_CONF13_water
Cl	4.750221	-0.832700	1.417609
S	-1.326098	0.355582	-1.713914
O	-1.898239	1.510053	0.590323
N	-3.349593	-0.100881	-0.054926
C	-4.131310	0.069479	1.169548
C	-3.664699	-1.228528	-0.923707
C	-2.247497	0.650920	-0.203581
C	-3.538735	-0.593165	2.400789
C	-2.954101	-2.520162	-0.558784
C	0.057936	1.519303	-1.512469
C	1.217539	0.936050	-0.765259
C	2.121466	0.106444	-1.424446
C	1.428178	1.209274	0.582546
C	3.207905	-0.441885	-0.763141
C	2.510602	0.667779	1.261552
C	3.391432	-0.155759	0.580995
H	-4.271676	1.135010	1.350102
H	-5.120329	-0.339990	0.968092
H	-4.743804	-1.371662	-0.880045
H	-3.455407	-0.958553	-1.960281
H	-2.552026	-0.200638	2.640052
H	-4.185280	-0.402022	3.257591
H	-3.458382	-1.672616	2.282157
H	-1.872174	-2.389779	-0.529077
H	-3.279929	-2.898540	0.409218
H	-3.176823	-3.283454	-1.304719
H	-0.310971	2.433765	-1.052394
H	0.347744	1.764853	-2.534669
H	1.981807	-0.113820	-2.475826
H	0.749908	1.860165	1.117292
H	3.903175	-1.079013	-1.292453
H	2.662377	0.893614	2.308351

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	1.733343
S2	C10	1.819444
S2	C7	1.793685
O3	C7	1.220809
N4	C7	1.342356
N4	C5	1.462683
N4	C6	1.457964
C5	H18	1.089224
C5	H17	1.089798
C5	C8	1.518617
C6	C9	1.518696
C6	H20	1.091410
C6	H19	1.089432
C8	H22	1.090259
C8	H23	1.088919
C8	H21	1.088540
C9	H24	1.090160
C9	H25	1.089202
C9	H26	1.090247
C10	C11	1.497727
C10	H28	1.090494
C10	H27	1.088119
C11	C13	1.391258
C11	C12	1.392788
C12	H29	1.083245
C12	C14	1.385041
C13	C15	1.387771
C13	H30	1.081509
C14	H31	1.081436
C14	C16	1.386453
C15	H32	1.081585
C15	C16	1.384642

Solvation input


CPCM Dielectric	-0.02344698Eh
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	-1455.38996936	Eh
Nuclear Repulsion	1307.53432492	Eh
Electronic Energy	-2762.92429428	Eh
One Electron Energy	-4594.27739710	Eh
Two Electron Energy	1831.35310281	Eh
Potential Energy	-2906.73118459	Eh
Kinetic Energy	1451.34121523	Eh
Virial Ratio	2.00278966
Dispersion correction	-0.014150957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.99950	29.38819	-1.61131
y	-5.11528	4.26761	-0.84767
z	0.08133	-1.00645	-0.92512
μ [Debye]			5.19094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.38996936	Eh
Final Single Point Energy	-1455.40412032
CPCM Dielectric	-0.02344698	Eh
Nuclear Repulsion	1307.53432492	Eh
Dispersion correction	-0.014150957	Eh

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