Ethiofencarb_CONF14_octanol

Title:	Ethiofencarb_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384261
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_CONF14_octanol
S	0.368189	2.035888	0.417290
O	0.848823	-1.156428	0.861609
O	1.643476	-0.936720	-1.247866
N	3.004444	-0.760904	0.557874
C	-1.303473	-0.180502	0.670504
C	-0.829997	1.052571	1.375254
C	-0.445726	-1.244794	0.404612
C	-2.626179	-0.296995	0.251282
C	-0.878365	-2.387665	-0.245206
C	-3.075067	-1.431804	-0.409334
C	-0.564992	2.355293	-1.104337
C	-2.200648	-2.479753	-0.655335
C	-1.770190	3.254049	-0.917709
C	1.829082	-0.934211	-0.051617
C	4.194214	-0.433173	-0.189179
H	-1.681730	1.675354	1.649903
H	-0.310122	0.808119	2.303720
H	-3.312942	0.517841	0.446548
H	-0.190615	-3.205517	-0.419838
H	0.156401	2.818004	-1.780598
H	-0.845617	1.402422	-1.557242
H	-4.107526	-1.497643	-0.726843
H	-2.542476	-3.370557	-1.165960
H	-2.260617	3.429507	-1.877390
H	-2.511398	2.811065	-0.251707
H	-1.483559	4.221495	-0.505144
H	3.025159	-0.675135	1.561494
H	5.040754	-0.447307	0.492177
H	4.138188	0.557865	-0.643943
H	4.383534	-1.164595	-0.973767

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	1.813338
S1	C6	1.822157
O2	C14	1.358039
O2	C7	1.375686
O3	C14	1.210565
N4	H27	1.007491
N4	C14	1.335287
N4	C15	1.442584
C5	C8	1.392433
C5	C6	1.497104
C5	C7	1.392532
C6	H16	1.090293
C6	H17	1.091822
C7	C9	1.384050
C8	H18	1.083388
C8	C10	1.387698
C9	C12	1.387486
C9	H19	1.082764
C10	H22	1.082182
C10	C12	1.386839
C11	H20	1.091713
C11	C13	1.514957
C11	H21	1.091713
C12	H23	1.082181
C13	H26	1.090100
C13	H24	1.091921
C13	H25	1.090497
C15	H29	1.091836
C15	H28	1.086773
C15	H30	1.089219

Solvation input


CPCM Dielectric	-0.02602478Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.71481027	Eh
Nuclear Repulsion	1148.90644340	Eh
Electronic Energy	-2180.62125367	Eh
One Electron Energy	-3694.32515058	Eh
Two Electron Energy	1513.70389691	Eh
Potential Energy	-2059.94605100	Eh
Kinetic Energy	1028.23124073	Eh
Virial Ratio	2.00338792
Dispersion correction	-0.013797681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24878	2.11984	-0.12894
y	7.52991	-7.37845	0.15146
z	-3.31723	4.34829	1.03106
μ [Debye]			2.66908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.71481027	Eh
Final Single Point Energy	-1031.72860796
CPCM Dielectric	-0.02602478	Eh
Nuclear Repulsion	1148.9064434	Eh
Dispersion correction	-0.013797681	Eh

Report data

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