fenitrothion_CONF51_octanol

Title:	fenitrothion_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389761
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H12NO5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
fenitrothion_CONF51_octanol
S	-2.037705	-1.930009	0.917134
P	-2.362728	-0.278087	0.013982
O	-1.171824	0.217124	-0.985858
O	-3.593049	-0.184627	-0.987036
O	-2.617516	0.933272	1.002533
O	4.697234	-1.126189	0.449890
O	4.884606	0.993926	0.318207
N	4.230967	-0.022399	0.283697
C	2.073657	1.202527	0.395834
C	0.148964	0.148339	-0.630524
C	2.809771	0.079013	0.004584
C	0.720800	1.198677	0.067301
C	0.895531	-0.958115	-1.002332
C	2.234439	-0.989392	-0.672357
C	2.614669	2.375560	1.156969
C	-3.785586	-1.160415	-2.018172
C	-3.001987	2.244305	0.563141
H	0.108602	2.043442	0.358593
H	0.444414	-1.775936	-1.547061
H	2.830635	-1.843623	-0.960672
H	1.788212	2.969627	1.542939
H	3.230456	2.077159	2.004576
H	3.218345	3.024338	0.522671
H	-3.000620	-1.094085	-2.771799
H	-4.744701	-0.941306	-2.479881
H	-3.808668	-2.168977	-1.603985
H	-4.072350	2.277432	0.364116
H	-2.455728	2.559892	-0.325582
H	-2.768445	2.923732	1.379048

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	P2	1.910542
P2	O3	1.631921
P2	O4	1.588855
P2	O5	1.584153
O3	C10	1.369480
O4	C16	1.432646
O5	C17	1.435162
O6	N8	1.209701
O7	N8	1.208864
N8	C11	1.451891
C9	C15	1.499342
C9	C12	1.392182
C9	C11	1.399008
C10	C13	1.385584
C10	C12	1.384618
C11	C14	1.389513
C12	H18	1.083174
C13	C14	1.379325
C13	H19	1.081234
C14	H20	1.080873
C15	H22	1.089346
C15	H21	1.088540
C15	H23	1.089803
C16	H26	1.090542
C16	H24	1.090195
C16	H25	1.086778
C17	H29	1.087137
C17	H28	1.089873
C17	H27	1.089213

Solvation input


CPCM Dielectric	-0.02670012Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.71883097	Eh
Nuclear Repulsion	1543.19961788	Eh
Electronic Energy	-3063.91844886	Eh
One Electron Energy	-5156.74721207	Eh
Two Electron Energy	2092.82876322	Eh
Potential Energy	-3036.83603980	Eh
Kinetic Energy	1516.11720883	Eh
Virial Ratio	2.00303514
Dispersion correction	-0.013387612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55397	4.23767	-2.31631
y	9.65681	-7.89605	1.76076
z	-3.39187	1.80267	-1.58921
μ [Debye]			8.42680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71883097	Eh
Final Single Point Energy	-1520.73221858
CPCM Dielectric	-0.02670012	Eh
Nuclear Repulsion	1543.19961788	Eh
Dispersion correction	-0.013387612	Eh

Report data

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