Ethiofencarb_CONF46_water

Title:	Ethiofencarb_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384223
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_CONF46_water
S	-0.012812	2.430828	-0.543778
O	1.034848	-0.764996	-0.818953
O	1.853168	-1.738523	1.050342
N	3.230809	-0.901135	-0.547916
C	-0.882038	-0.022831	0.413112
C	-0.194867	1.241406	0.822930
C	-0.257114	-0.984847	-0.376902
C	-2.203917	-0.256643	0.783683
C	-0.905504	-2.140169	-0.773648
C	-2.872604	-1.407802	0.390855
C	-1.747783	2.797928	-0.925537
C	-2.223612	-2.350748	-0.391557
C	-2.491033	3.527220	0.174946
C	2.042763	-1.178344	-0.010979
C	4.458537	-1.155590	0.169208
H	-0.738044	1.709945	1.643571
H	0.817999	1.065415	1.188412
H	-2.712347	0.478485	1.395976
H	-0.384929	-2.866225	-1.385181
H	-1.706940	3.410567	-1.827764
H	-2.259472	1.873607	-1.200437
H	-3.899517	-1.563654	0.693573
H	-2.735611	-3.251171	-0.703401
H	-3.512098	3.741633	-0.144346
H	-2.555760	2.935341	1.087802
H	-2.008793	4.473221	0.419131
H	3.268163	-0.368299	-1.402488
H	4.586106	-0.484397	1.018157
H	5.289098	-1.003393	-0.511692
H	4.502347	-2.181335	0.526895

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	1.820923
S1	C11	1.814008
O2	C14	1.356308
O2	C7	1.383080
O3	C14	1.214969
N4	H27	1.007771
N4	C14	1.332891
N4	C15	1.444413
C5	C8	1.392607
C5	C6	1.496145
C5	C7	1.392884
C6	H16	1.089964
C6	H17	1.091076
C7	C9	1.382963
C8	H18	1.083428
C8	C10	1.388029
C9	C12	1.388433
C9	H19	1.082649
C10	H22	1.081886
C10	C12	1.386545
C11	H20	1.091333
C11	H21	1.091680
C11	C13	1.515041
C12	H23	1.081735
C13	H24	1.091098
C13	H26	1.089541
C13	H25	1.089870
C15	H30	1.087204
C15	H29	1.084721
C15	H28	1.089719

Solvation input


CPCM Dielectric	-0.03293679Eh
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	-1031.70917200	Eh
Nuclear Repulsion	1123.75972283	Eh
Electronic Energy	-2155.46889483	Eh
One Electron Energy	-3643.82950310	Eh
Two Electron Energy	1488.36060826	Eh
Potential Energy	-2059.93318118	Eh
Kinetic Energy	1028.22400918	Eh
Virial Ratio	2.00338950
Dispersion correction	-0.013030489	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71107	3.61644	-0.09463
y	6.73332	-6.13382	0.59950
z	1.84512	-2.65919	-0.81407
μ [Debye]			2.58098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.709172	Eh
Final Single Point Energy	-1031.72220249
CPCM Dielectric	-0.03293679	Eh
Nuclear Repulsion	1123.75972283	Eh
Dispersion correction	-0.013030489	Eh

Report data

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