Ethiofencarb_CONF3_octanol

Title:	Ethiofencarb_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384253
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_CONF3_octanol
S	0.122367	2.153650	-0.550506
O	0.733594	-1.062903	-0.991044
O	1.770478	-0.755041	0.999374
N	2.878491	-0.522215	-0.966494
C	-1.424876	-0.177872	-0.568763
C	-1.091788	1.055429	-1.348451
C	-0.493009	-1.195650	-0.381194
C	-2.682979	-0.338013	0.004818
C	-0.790562	-2.332156	0.349414
C	-2.995509	-1.466535	0.749546
C	-0.760305	2.626804	0.968744
C	-2.048604	-2.465371	0.920428
C	-0.472942	1.743482	2.167992
C	1.803178	-0.759420	-0.210812
C	4.126685	-0.093215	-0.384395
H	-0.653409	0.808720	-2.317518
H	-2.000980	1.623669	-1.549701
H	-3.424902	0.439898	-0.130743
H	-0.049791	-3.113449	0.464669
H	-0.455960	3.653592	1.179181
H	-1.828598	2.663489	0.745351
H	-3.979351	-1.567437	1.188914
H	-2.284679	-3.351554	1.494876
H	-1.016868	2.116333	3.038815
H	-0.778931	0.711753	2.002852
H	0.588513	1.745823	2.414616
H	2.761503	-0.442495	-1.964168
H	4.425527	-0.748320	0.432014
H	4.078277	0.930820	-0.008482
H	4.897300	-0.140111	-1.149319

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	1.821257
S1	C11	1.819644
O2	C7	1.376261
O2	C14	1.358261
O3	C14	1.210636
N4	C14	1.335522
N4	H27	1.007668
N4	C15	1.442522
C5	C7	1.392634
C5	C8	1.391928
C5	C6	1.496627
C6	H16	1.091848
C6	H17	1.090884
C7	C9	1.383464
C8	H18	1.083500
C8	C10	1.387752
C9	C12	1.387974
C9	H19	1.082795
C10	H22	1.082206
C10	C12	1.386904
C11	H21	1.092017
C11	H20	1.091423
C11	C13	1.516915
C12	H23	1.082147
C13	H26	1.089732
C13	H25	1.088745
C13	H24	1.092340
C15	H30	1.086810
C15	H29	1.091926
C15	H28	1.088574

Solvation input


CPCM Dielectric	-0.02609944Eh
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	-1031.71375919	Eh
Nuclear Repulsion	1159.69206425	Eh
Electronic Energy	-2191.40582344	Eh
One Electron Energy	-3716.04393394	Eh
Two Electron Energy	1524.63811050	Eh
Potential Energy	-2059.94533387	Eh
Kinetic Energy	1028.23157469	Eh
Virial Ratio	2.00338658
Dispersion correction	-0.014600146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15105	-0.46526	-0.31421
y	5.08703	-4.88714	0.19989
z	5.36178	-6.41585	-1.05407
μ [Debye]			2.84152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71375919	Eh
Final Single Point Energy	-1031.72835933
CPCM Dielectric	-0.02609944	Eh
Nuclear Repulsion	1159.69206425	Eh
Dispersion correction	-0.014600146	Eh

Report data

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