Ethiofencarb_CONF27_water

Title:	Ethiofencarb_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384226
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_CONF27_water
S	-0.109187	2.528592	-0.497591
O	1.126480	-0.582799	-0.619404
O	1.897585	-2.022552	0.949798
N	3.310688	-0.825224	-0.359082
C	-0.933322	0.037867	0.399932
C	-0.350291	1.336194	0.859364
C	-0.182350	-0.893694	-0.311248
C	-2.272750	-0.261223	0.638480
C	-0.726614	-2.085530	-0.757212
C	-2.835960	-1.450476	0.198161
C	-1.811873	2.753325	-1.078623
C	-2.061501	-2.364160	-0.501175
C	-2.725041	3.453707	-0.092870
C	2.110162	-1.213389	0.068723
C	4.524498	-1.344045	0.227089
H	-0.983161	1.779100	1.628333
H	0.638153	1.204361	1.302390
H	-2.877736	0.451987	1.185339
H	-0.114674	-2.786424	-1.311059
H	-1.716342	3.341447	-1.992941
H	-2.220846	1.785316	-1.374197
H	-3.878404	-1.659676	0.397911
H	-2.490781	-3.293866	-0.849622
H	-2.854393	2.878709	0.824346
H	-2.338242	4.436323	0.175971
H	-3.714330	3.590082	-0.533315
H	3.374675	-0.113559	-1.069096
H	5.366552	-0.918926	-0.309050
H	4.581017	-2.428017	0.139081
H	4.619250	-1.073652	1.278261

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	1.822435
S1	C11	1.813075
O2	C7	1.380091
O2	C14	1.356021
O3	C14	1.215001
N4	H27	1.007314
N4	C14	1.332273
N4	C15	1.444336
C5	C8	1.392992
C5	C7	1.391956
C5	C6	1.495545
C6	H17	1.091180
C6	H16	1.089956
C7	C9	1.384045
C8	H18	1.083389
C8	C10	1.387591
C9	H19	1.082806
C9	C12	1.387484
C10	H22	1.081829
C10	C12	1.386966
C11	H20	1.091325
C11	H21	1.091634
C11	C13	1.515295
C12	H23	1.081688
C13	H26	1.091459
C13	H25	1.089689
C13	H24	1.090248
C15	H29	1.089006
C15	H30	1.089520
C15	H28	1.085001

Solvation input


CPCM Dielectric	-0.03309424Eh
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	-1031.70901102	Eh
Nuclear Repulsion	1118.76414097	Eh
Electronic Energy	-2150.47315199	Eh
One Electron Energy	-3633.75246540	Eh
Two Electron Energy	1483.27931341	Eh
Potential Energy	-2059.93512086	Eh
Kinetic Energy	1028.22610983	Eh
Virial Ratio	2.00338729
Dispersion correction	-0.012855626	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.21743	4.16978	-0.04764
y	5.96510	-5.22606	0.73904
z	0.81608	-1.56790	-0.75182
μ [Debye]			2.68239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70901102	Eh
Final Single Point Energy	-1031.72186665
CPCM Dielectric	-0.03309424	Eh
Nuclear Repulsion	1118.76414097	Eh
Dispersion correction	-0.012855626	Eh

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