Ethiofencarb_CONF74_water

Title:	Ethiofencarb_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384217
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Ethiofencarb_CONF74_water
S	0.084023	2.010212	-0.476365
O	0.707308	-1.190572	-0.997389
O	1.680472	-0.894896	1.028206
N	2.854102	-0.651045	-0.896688
C	-1.456663	-0.303652	-0.582086
C	-1.110475	0.942152	-1.336914
C	-0.535305	-1.333250	-0.411726
C	-2.720309	-0.469172	-0.021569
C	-0.850253	-2.492645	0.274407
C	-3.051541	-1.620385	0.679466
C	-0.877723	2.443961	0.999594
C	-2.117097	-2.635399	0.823226
C	-0.081307	3.408317	1.858489
C	1.754412	-0.894615	-0.183536
C	4.076524	-0.216620	-0.261207
H	-0.652732	0.711913	-2.300246
H	-2.015066	1.515805	-1.543057
H	-3.451927	0.320832	-0.139990
H	-0.117012	-3.283376	0.370480
H	-1.821563	2.895416	0.688715
H	-1.110056	1.538978	1.562660
H	-4.039665	-1.724763	1.107320
H	-2.368293	-3.539340	1.361842
H	0.139982	4.333715	1.326826
H	-0.651238	3.665853	2.751228
H	0.862131	2.969445	2.183668
H	2.781642	-0.584040	-1.899497
H	4.385964	-0.909406	0.519548
H	3.983176	0.780339	0.172880
H	4.860346	-0.188054	-1.012681

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.818824
S1	C11	1.814263
O2	C7	1.381103
O2	C14	1.358813
O3	C14	1.213996
N4	C15	1.444603
N4	C14	1.333128
N4	H27	1.007654
C5	C7	1.392119
C5	C8	1.392256
C5	C6	1.497210
C6	H16	1.091122
C6	H17	1.090806
C7	C9	1.383534
C8	H18	1.083233
C8	C10	1.387968
C9	C12	1.387975
C9	H19	1.082649
C10	H22	1.081824
C10	C12	1.387121
C11	H20	1.091463
C11	H21	1.090879
C11	C13	1.517222
C12	H23	1.081811
C13	H24	1.089952
C13	H26	1.090149
C13	H25	1.090013
C15	H29	1.091363
C15	H30	1.086235
C15	H28	1.088707

Solvation input


CPCM Dielectric	-0.03249119Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.70955673	Eh
Nuclear Repulsion	1142.40056838	Eh
Electronic Energy	-2174.11012511	Eh
One Electron Energy	-3681.59032163	Eh
Two Electron Energy	1507.48019652	Eh
Potential Energy	-2059.93045838	Eh
Kinetic Energy	1028.22090165	Eh
Virial Ratio	2.00339290
Dispersion correction	-0.013048045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.91370	-1.22567	-0.31197
y	8.35717	-8.09872	0.25845
z	4.84502	-5.99950	-1.15448
μ [Debye]			3.10989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70955673	Eh
Final Single Point Energy	-1031.72260478
CPCM Dielectric	-0.03249119	Eh
Nuclear Repulsion	1142.40056838	Eh
Dispersion correction	-0.013048045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License