Ethiofencarb_CONF120_octanol

Title:	Ethiofencarb_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384266
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_CONF120_octanol
S	-0.938043	2.186951	-0.851406
O	0.881320	-0.777064	-0.716789
O	1.782708	-1.803277	1.084218
N	3.083080	-0.797534	-0.481265
C	-1.204853	-0.244341	0.311696
C	-0.740607	1.142787	0.630936
C	-0.382388	-1.165627	-0.329449
C	-2.505112	-0.640847	0.616769
C	-0.817220	-2.446057	-0.628681
C	-2.957901	-1.916905	0.320215
C	-0.086976	3.694659	-0.304197
C	-2.110805	-2.822728	-0.302619
C	-0.804087	4.453688	0.794616
C	1.922197	-1.179201	0.055953
C	4.342489	-1.055283	0.173563
H	-1.335730	1.545610	1.450349
H	0.305347	1.162183	0.942091
H	-3.166216	0.065085	1.105157
H	-0.149008	-3.139675	-1.124129
H	0.929884	3.433957	-0.002465
H	0.000533	4.312833	-1.199858
H	-3.970521	-2.202923	0.573079
H	-2.453972	-3.822071	-0.536472
H	-1.806586	4.747719	0.483798
H	-0.892369	3.863625	1.707181
H	-0.251297	5.361008	1.047534
H	3.074368	-0.233970	-1.316459
H	5.142685	-0.891586	-0.542963
H	4.403769	-2.087154	0.515038
H	4.507487	-0.396988	1.028325

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	1.823896
S1	C11	1.815747
O2	C14	1.357302
O2	C7	1.377669
O3	C14	1.210891
N4	C14	1.334887
N4	C15	1.442687
N4	H27	1.007586
C5	C6	1.497185
C5	C8	1.393183
C5	C7	1.391504
C6	H16	1.089897
C6	H17	1.091427
C7	C9	1.384962
C8	C10	1.386105
C8	H18	1.083476
C9	C12	1.386203
C9	H19	1.083089
C10	C12	1.387807
C10	H22	1.082195
C11	H20	1.092251
C11	H21	1.091790
C11	C13	1.515837
C12	H23	1.082191
C13	H26	1.092142
C13	H25	1.090295
C13	H24	1.089985
C15	H29	1.088631
C15	H28	1.086517
C15	H30	1.091419

Solvation input


CPCM Dielectric	-0.02822357Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.71399369	Eh
Nuclear Repulsion	1105.14008209	Eh
Electronic Energy	-2136.85407577	Eh
One Electron Energy	-3606.52395232	Eh
Two Electron Energy	1469.66987655	Eh
Potential Energy	-2059.93648456	Eh
Kinetic Energy	1028.22249087	Eh
Virial Ratio	2.00339567
Dispersion correction	-0.011701013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.40964	-3.33454	1.07511
y	10.68185	-9.62437	1.05748
z	4.39689	-4.74946	-0.35257
μ [Debye]			3.93644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71399369	Eh
Final Single Point Energy	-1031.7256947
CPCM Dielectric	-0.02822357	Eh
Nuclear Repulsion	1105.14008209	Eh
Dispersion correction	-0.011701013	Eh

Report data

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