thiobencarb_CONF15_water

Title:	thiobencarb_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365725
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_CONF15_water
Cl	5.151100	-0.481673	1.115325
S	-1.235203	-0.028197	-1.440143
O	-1.837099	1.288791	0.769822
N	-2.909660	-0.686793	0.511844
C	-3.683944	-0.459647	1.731290
C	-3.269188	-1.818099	-0.333880
C	-2.056935	0.275197	0.125037
C	-4.905146	0.427004	1.551262
C	-4.330069	-1.518092	-1.380378
C	0.011288	1.298291	-1.443400
C	1.296028	0.882158	-0.795375
C	2.288391	0.266526	-1.553382
C	1.523644	1.078712	0.563897
C	3.477033	-0.153430	-0.977430
C	2.706387	0.663867	1.156994
C	3.672963	0.046045	0.379815
H	-3.987545	-1.438782	2.099786
H	-3.025247	-0.037565	2.489082
H	-2.368827	-2.213048	-0.808015
H	-3.617432	-2.609389	0.328816
H	-5.381314	0.586131	2.519344
H	-4.641401	1.404091	1.147677
H	-5.643818	-0.026930	0.892153
H	-4.505480	-2.408353	-1.984568
H	-5.277877	-1.236831	-0.923710
H	-4.024728	-0.716039	-2.052471
H	-0.417108	2.188374	-0.985889
H	0.168713	1.518309	-2.499355
H	2.134944	0.111452	-2.614528
H	0.775836	1.563717	1.176475
H	4.238004	-0.626702	-1.582852
H	2.868689	0.824046	2.214256

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	1.733306
S2	C10	1.820253
S2	C7	1.793622
O3	C7	1.221249
N4	C7	1.342455
N4	C5	1.462245
N4	C6	1.457519
C5	C8	1.519834
C5	H18	1.089167
C5	H17	1.089343
C6	H19	1.091530
C6	H20	1.089302
C6	C9	1.520076
C8	H21	1.090523
C8	H22	1.089560
C8	H23	1.089090
C9	H26	1.090060
C9	H25	1.089033
C9	H24	1.090128
C10	C11	1.497885
C10	H28	1.090060
C10	H27	1.088617
C11	C13	1.392143
C11	C12	1.392251
C12	H29	1.083340
C12	C14	1.385985
C13	C15	1.386630
C13	H30	1.081526
C14	C16	1.385746
C14	H31	1.081480
C15	H32	1.081574
C15	C16	1.385634

Solvation input


CPCM Dielectric	-0.02318000Eh
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	-1455.38962590	Eh
Nuclear Repulsion	1296.72203780	Eh
Electronic Energy	-2752.11166370	Eh
One Electron Energy	-4572.57217597	Eh
Two Electron Energy	1820.46051227	Eh
Potential Energy	-2906.72834117	Eh
Kinetic Energy	1451.33871527	Eh
Virial Ratio	2.00279115
Dispersion correction	-0.013933620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.63772	36.04712	-1.59060
y	-2.35489	1.30433	-1.05057
z	-2.01799	1.30146	-0.71653
μ [Debye]			5.17623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.3896259	Eh
Final Single Point Energy	-1455.40355952
CPCM Dielectric	-0.02318	Eh
Nuclear Repulsion	1296.7220378	Eh
Dispersion correction	-0.013933620	Eh

Report data

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