thiobencarb_CONF4_water

Title:	thiobencarb_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365715
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_CONF4_water
Cl	4.943697	-1.348306	-0.837142
S	-1.204210	0.936119	1.299505
O	-1.914455	1.064312	-1.245341
N	-3.150654	-0.332879	0.034668
C	-4.003711	-0.714772	-1.087347
C	-3.448375	-0.953625	1.319536
C	-2.160289	0.545231	-0.166863
C	-5.238313	0.158508	-1.209487
C	-2.691806	-2.248652	1.544779
C	0.129168	1.954933	0.594679
C	1.331378	1.145048	0.216598
C	1.447473	0.557945	-1.040898
C	2.357098	0.951607	1.137212
C	2.554149	-0.208771	-1.371920
C	3.471816	0.189207	0.823005
C	3.557541	-0.388939	-0.432874
H	-3.423479	-0.689720	-2.007764
H	-4.292055	-1.755507	-0.933247
H	-3.265261	-0.248108	2.131101
H	-4.522651	-1.140000	1.341205
H	-4.970968	1.202425	-1.374631
H	-5.845491	-0.170304	-2.053284
H	-5.857077	0.101475	-0.312953
H	-1.614286	-2.086448	1.555925
H	-2.977584	-2.683124	2.502749
H	-2.919989	-2.977974	0.766877
H	0.378475	2.665925	1.382280
H	-0.268158	2.523075	-0.243738
H	0.670813	0.697385	-1.780549
H	2.291606	1.405367	2.118568
H	2.628910	-0.656837	-2.353473
H	4.260878	0.052961	1.549881

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	1.733565
S2	C10	1.820071
S2	C7	1.793632
O3	C7	1.221881
N4	C7	1.338848
N4	C6	1.457686
N4	C5	1.460297
C5	H17	1.088331
C5	H18	1.090880
C5	C8	1.517161
C6	H20	1.090538
C6	C9	1.516650
C6	H19	1.090836
C8	H23	1.090823
C8	H21	1.090187
C8	H22	1.090310
C9	H24	1.089717
C9	H25	1.090019
C9	H26	1.090463
C10	C11	1.498055
C10	H28	1.087932
C10	H27	1.089944
C11	C13	1.391780
C11	C12	1.392646
C12	H29	1.081540
C12	C14	1.386420
C13	H30	1.083165
C13	C15	1.386570
C14	H31	1.081572
C14	C16	1.386024
C15	C16	1.385220
C15	H32	1.081448

Solvation input


CPCM Dielectric	-0.02345853Eh
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	-1455.39071379	Eh
Nuclear Repulsion	1297.56008040	Eh
Electronic Energy	-2752.95079418	Eh
One Electron Energy	-4574.19704636	Eh
Two Electron Energy	1821.24625217	Eh
Potential Energy	-2906.72930637	Eh
Kinetic Energy	1451.33859258	Eh
Virial Ratio	2.00279199
Dispersion correction	-0.013723987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.51260	32.92909	-1.58351
y	-1.87089	1.38229	-0.48860
z	3.28027	-2.08316	1.19711
μ [Debye]			5.19629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1455.39071379	Eh
Final Single Point Energy	-1455.40443777
CPCM Dielectric	-0.02345853	Eh
Nuclear Repulsion	1297.5600804	Eh
Dispersion correction	-0.013723987	Eh

Report data

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