Ethiofencarb_CONF89_water

Title:	Ethiofencarb_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384214
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_CONF89_water
S	-0.047226	2.413694	-0.075980
O	1.047422	-0.708869	-0.721748
O	1.784544	-1.902339	1.052832
N	3.229404	-0.885761	-0.369723
C	-0.931714	-0.144754	0.505847
C	-0.272134	1.054465	1.111039
C	-0.262028	-0.988651	-0.376357
C	-2.266971	-0.430478	0.777898
C	-0.881001	-2.077901	-0.961183
C	-2.906519	-1.517426	0.197869
C	-1.774735	2.903103	-0.336693
C	-2.213514	-2.341948	-0.675359
C	-1.827901	4.088456	-1.281928
C	2.019339	-1.224559	0.071647
C	4.422198	-1.257495	0.357746
H	-0.861990	1.417779	1.954059
H	0.721303	0.830159	1.501989
H	-2.809324	0.212982	1.460010
H	-0.325429	-2.711523	-1.641040
H	-2.334126	2.063172	-0.751592
H	-2.222585	3.158333	0.625401
H	-3.945118	-1.715689	0.426651
H	-2.702229	-3.191587	-1.132873
H	-1.396177	3.847173	-2.253552
H	-2.863829	4.386132	-1.445214
H	-1.294573	4.949484	-0.878745
H	3.310517	-0.268219	-1.161722
H	4.516987	-2.339278	0.448846
H	4.446100	-0.820401	1.356882
H	5.283865	-0.890655	-0.192587

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	1.818544
S1	C11	1.814326
O2	C14	1.356479
O2	C7	1.382835
O3	C14	1.215417
N4	H27	1.007571
N4	C14	1.331859
N4	C15	1.445737
C5	C8	1.392322
C5	C6	1.496472
C5	C7	1.392453
C6	H16	1.091151
C6	H17	1.090904
C7	C9	1.382612
C8	H18	1.083266
C8	C10	1.388132
C9	C12	1.388167
C9	H19	1.082748
C10	H22	1.081821
C10	C12	1.386586
C11	H21	1.091484
C11	H20	1.091120
C11	C13	1.517023
C12	H23	1.081687
C13	H26	1.090121
C13	H24	1.090255
C13	H25	1.090147
C15	H28	1.089742
C15	H30	1.086236
C15	H29	1.090823

Solvation input


CPCM Dielectric	-0.03279707Eh
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	-1031.70909424	Eh
Nuclear Repulsion	1116.22596580	Eh
Electronic Energy	-2147.93506004	Eh
One Electron Energy	-3628.85941359	Eh
Two Electron Energy	1480.92435355	Eh
Potential Energy	-2059.92684538	Eh
Kinetic Energy	1028.21775115	Eh
Virial Ratio	2.00339553
Dispersion correction	-0.012300699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49472	2.45092	-0.04379
y	7.70445	-6.99581	0.70865
z	-0.86606	0.13605	-0.73001
μ [Debye]			2.58841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70909424	Eh
Final Single Point Energy	-1031.72139493
CPCM Dielectric	-0.03279707	Eh
Nuclear Repulsion	1116.2259658	Eh
Dispersion correction	-0.012300699	Eh

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