Ethiofencarb_CONF137_water

Title:	Ethiofencarb_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384231
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_CONF137_water
S	-0.115257	1.730107	0.790778
O	0.713298	-1.008895	-0.957196
O	1.579751	-1.444764	1.090689
N	2.818003	-0.463337	-0.540028
C	-1.485171	-0.312526	-0.388396
C	-1.102140	1.116683	-0.617281
C	-0.558938	-1.341949	-0.538379
C	-2.782516	-0.657643	-0.021309
C	-0.901526	-2.668571	-0.345369
C	-3.142430	-1.981948	0.183907
C	0.745709	3.118072	0.000072
C	-2.202208	-2.988483	0.017282
C	-0.165256	4.260622	-0.401734
C	1.705091	-0.991984	-0.028018
C	3.984007	-0.233709	0.281912
H	-0.501399	1.224604	-1.522245
H	-1.998260	1.723780	-0.739617
H	-3.518780	0.127373	0.100613
H	-0.162391	-3.445963	-0.490874
H	1.482685	3.453135	0.731820
H	1.301419	2.735256	-0.858547
H	-4.157908	-2.226940	0.465129
H	-2.477088	-4.023915	0.167479
H	-0.685870	4.672616	0.462661
H	0.416602	5.063050	-0.859115
H	-0.914202	3.945661	-1.128904
H	2.763615	0.001530	-1.432881
H	4.803924	0.068887	-0.363204
H	4.284215	-1.142321	0.800627
H	3.821340	0.552944	1.020849

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	C11	1.814642
S1	C6	1.825611
O2	C14	1.359158
O2	C7	1.380187
O3	C14	1.213353
N4	C14	1.334239
N4	H27	1.008090
N4	C15	1.444950
C5	C6	1.497244
C5	C8	1.391748
C5	C7	1.392880
C6	H17	1.089295
C6	H16	1.091557
C7	C9	1.383671
C8	C10	1.387601
C8	H18	1.083143
C9	H19	1.082511
C9	C12	1.387672
C10	C12	1.387405
C10	H22	1.081805
C11	H20	1.091263
C11	H21	1.092057
C11	C13	1.515495
C12	H23	1.081775
C13	H24	1.089934
C13	H26	1.090365
C13	H25	1.091626
C15	H28	1.086279
C15	H29	1.088470
C15	H30	1.091472

Solvation input


CPCM Dielectric	-0.03668510Eh
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	-1031.70830992	Eh
Nuclear Repulsion	1133.67441965	Eh
Electronic Energy	-2165.38272957	Eh
One Electron Energy	-3663.89852318	Eh
Two Electron Energy	1498.51579361	Eh
Potential Energy	-2059.92634327	Eh
Kinetic Energy	1028.21803335	Eh
Virial Ratio	2.00339449
Dispersion correction	-0.012886266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.85844	-3.31712	0.54132
y	12.45703	-11.04286	1.41417
z	-3.06603	1.02425	-2.04178
μ [Debye]			6.46124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70830992	Eh
Final Single Point Energy	-1031.72119619
CPCM Dielectric	-0.0366851	Eh
Nuclear Repulsion	1133.67441965	Eh
Dispersion correction	-0.012886266	Eh

Report data

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