Ethiofencarb_CONF13_water

Title:	Ethiofencarb_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384232
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_CONF13_water
S	0.324013	2.055023	-0.428312
O	0.752868	-1.126915	-0.987422
O	1.725860	-0.891809	1.045677
N	2.931813	-0.742243	-0.870055
C	-1.373104	-0.155591	-0.545157
C	-0.984688	1.100181	-1.262089
C	-0.495371	-1.226839	-0.405478
C	-2.643193	-0.288443	0.010888
C	-0.858181	-2.392143	0.246764
C	-3.022349	-1.445901	0.676053
C	-0.401202	2.287524	1.216676
C	-2.130096	-2.501579	0.790397
C	-1.626972	3.177115	1.230878
C	1.810445	-0.899252	-0.165937
C	4.178747	-0.408241	-0.222904
H	-0.583844	0.885434	-2.254328
H	-1.863236	1.728568	-1.407241
H	-3.343494	0.532648	-0.082727
H	-0.155403	-3.212473	0.319713
H	-0.613198	1.310538	1.653587
H	0.398168	2.728703	1.813728
H	-4.015366	-1.523616	1.098152
H	-2.418254	-3.410196	1.301957
H	-2.439437	2.761443	0.634408
H	-1.997089	3.290188	2.251123
H	-1.398701	4.169543	0.844036
H	2.868732	-0.657038	-1.872240
H	4.160772	0.587834	0.219525
H	4.966968	-0.434978	-0.968308
H	4.427026	-1.129884	0.551741

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	1.812727
S1	C6	1.821978
O2	C14	1.358358
O2	C7	1.380849
O3	C14	1.214586
N4	H27	1.007777
N4	C14	1.333379
N4	C15	1.444024
C5	C8	1.392825
C5	C6	1.497271
C5	C7	1.391940
C6	H16	1.091481
C6	H17	1.089856
C7	C9	1.383830
C8	H18	1.083225
C8	C10	1.387773
C9	C12	1.387545
C9	H19	1.082663
C10	H22	1.081799
C10	C12	1.386956
C11	H21	1.090918
C11	C13	1.514624
C11	H20	1.091025
C12	H23	1.081810
C13	H26	1.089343
C13	H25	1.091179
C13	H24	1.090256
C15	H28	1.090061
C15	H29	1.085189
C15	H30	1.087422

Solvation input


CPCM Dielectric	-0.03184222Eh
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	-1031.70965688	Eh
Nuclear Repulsion	1150.77722360	Eh
Electronic Energy	-2182.48688048	Eh
One Electron Energy	-3698.25559456	Eh
Two Electron Energy	1515.76871408	Eh
Potential Energy	-2059.94030534	Eh
Kinetic Energy	1028.23064846	Eh
Virial Ratio	2.00338349
Dispersion correction	-0.013890008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.74229	1.50271	-0.23958
y	7.19866	-7.07019	0.12847
z	3.98241	-5.06085	-1.07844
μ [Debye]			2.82693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70965688	Eh
Final Single Point Energy	-1031.72354689
CPCM Dielectric	-0.03184222	Eh
Nuclear Repulsion	1150.7772236	Eh
Dispersion correction	-0.013890008	Eh

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