Ethiofencarb_CONF3_water

Title:	Ethiofencarb_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384225
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_water
S	0.114873	2.166067	-0.533703
O	0.740506	-1.064745	-0.998932
O	1.768514	-0.706278	0.989153
N	2.892805	-0.547974	-0.975749
C	-1.417242	-0.168264	-0.570222
C	-1.084336	1.064535	-1.349821
C	-0.489142	-1.188849	-0.383029
C	-2.673964	-0.324096	0.008035
C	-0.786332	-2.323775	0.349770
C	-2.987566	-1.451105	0.754672
C	-0.785692	2.616154	0.982205
C	-2.043179	-2.452820	0.924641
C	-0.496094	1.726790	2.176654
C	1.810590	-0.750913	-0.223532
C	4.138216	-0.100636	-0.397915
H	-0.634341	0.821155	-2.313814
H	-1.994461	1.628487	-1.556620
H	-3.412765	0.456575	-0.126496
H	-0.046714	-3.106238	0.462961
H	-0.497854	3.644900	1.203276
H	-1.852089	2.637126	0.749336
H	-3.969776	-1.548164	1.197678
H	-2.279810	-3.336643	1.501815
H	-1.043618	2.090528	3.048405
H	-0.796552	0.694810	2.002784
H	0.564823	1.734357	2.424563
H	2.783634	-0.498724	-1.976611
H	4.407698	-0.704146	0.466083
H	4.099841	0.946846	-0.094300
H	4.922060	-0.213118	-1.141302

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	1.821407
S1	C11	1.819773
O2	C14	1.358240
O2	C7	1.380859
O3	C14	1.214235
N4	H27	1.008002
N4	C14	1.333493
N4	C15	1.443971
C5	C8	1.392126
C5	C6	1.496126
C5	C7	1.392122
C6	H16	1.091335
C6	H17	1.090475
C7	C9	1.383247
C8	H18	1.083223
C8	C10	1.387790
C9	C12	1.388090
C9	H19	1.082634
C10	H22	1.081855
C10	C12	1.387151
C11	H20	1.090890
C11	H21	1.091728
C11	C13	1.517084
C12	H23	1.081789
C13	H26	1.089523
C13	H25	1.088801
C13	H24	1.091805
C15	H29	1.091271
C15	H30	1.086134
C15	H28	1.087813

Solvation input


CPCM Dielectric	-0.03238903Eh
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	-1031.70858443	Eh
Nuclear Repulsion	1159.78050342	Eh
Electronic Energy	-2191.48908785	Eh
One Electron Energy	-3716.41421742	Eh
Two Electron Energy	1524.92512957	Eh
Potential Energy	-2059.93381262	Eh
Kinetic Energy	1028.22522820	Eh
Virial Ratio	2.00338774
Dispersion correction	-0.014619702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11284	-0.46618	-0.35334
y	4.92818	-4.76813	0.16005
z	5.35602	-6.51754	-1.16152
μ [Debye]			3.11263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70858443	Eh
Final Single Point Energy	-1031.72320413
CPCM Dielectric	-0.03238903	Eh
Nuclear Repulsion	1159.78050342	Eh
Dispersion correction	-0.014619702	Eh

Report data

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