Ethiofencarb_CONF81_water

Title:	Ethiofencarb_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384216
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_CONF81_water
S	-0.164832	2.436430	-0.042313
O	1.097694	-0.613239	-0.600696
O	1.836791	-2.103368	0.934783
N	3.273741	-0.793754	-0.234596
C	-0.979679	-0.158786	0.479955
C	-0.410878	1.064136	1.127470
C	-0.213113	-0.970698	-0.351145
C	-2.317676	-0.500955	0.658781
C	-0.740536	-2.088758	-0.971824
C	-2.865940	-1.615642	0.039996
C	-1.888977	2.814625	-0.464139
C	-2.076306	-2.411126	-0.776943
C	-1.932269	3.977187	-1.437840
C	2.067307	-1.243073	0.108049
C	4.471451	-1.288760	0.402541
H	-1.065873	1.400301	1.932737
H	0.566580	0.875063	1.573933
H	-2.934429	0.118825	1.298329
H	-0.114089	-2.696691	-1.612493
H	-2.355935	1.934257	-0.908227
H	-2.436452	3.057034	0.448371
H	-3.908613	-1.859367	0.194349
H	-2.494011	-3.282412	-1.263217
H	-1.394315	3.748968	-2.358230
H	-2.966012	4.197481	-1.704952
H	-1.500714	4.880692	-1.007053
H	3.348787	-0.045214	-0.904733
H	5.326580	-0.818828	-0.073001
H	4.571594	-2.366949	0.286648
H	4.499321	-1.047363	1.465112

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	1.819924
S1	C11	1.814840
O2	C14	1.356156
O2	C7	1.381401
O3	C14	1.215210
N4	H27	1.007486
N4	C14	1.332207
N4	C15	1.444120
C5	C8	1.392585
C5	C6	1.496111
C5	C7	1.391960
C6	H17	1.091101
C6	H16	1.091091
C7	C9	1.383284
C8	H18	1.083297
C8	C10	1.387810
C9	H19	1.082809
C9	C12	1.387869
C10	H22	1.081847
C10	C12	1.386977
C11	H20	1.091014
C11	H21	1.091405
C11	C13	1.517076
C12	H23	1.081702
C13	H26	1.090018
C13	H24	1.090228
C13	H25	1.090185
C15	H28	1.085459
C15	H29	1.089014
C15	H30	1.090003

Solvation input


CPCM Dielectric	-0.03294599Eh
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	-1031.70908828	Eh
Nuclear Repulsion	1113.47642396	Eh
Electronic Energy	-2145.18551224	Eh
One Electron Energy	-3623.28719088	Eh
Two Electron Energy	1478.10167864	Eh
Potential Energy	-2059.93157350	Eh
Kinetic Energy	1028.22248523	Eh
Virial Ratio	2.00339090
Dispersion correction	-0.012216212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73494	2.68555	-0.04940
y	7.31758	-6.47155	0.84603
z	-1.45344	0.80903	-0.64441
μ [Debye]			2.70611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70908828	Eh
Final Single Point Energy	-1031.72130449
CPCM Dielectric	-0.03294599	Eh
Nuclear Repulsion	1113.47642396	Eh
Dispersion correction	-0.012216212	Eh

Report data

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