fenitrothion_CONF4_octanol

Title:	fenitrothion_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389774
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_CONF4_octanol
S	-2.334911	-1.545126	1.021619
P	-2.369691	-0.012011	-0.127591
O	-1.176138	1.067643	0.070605
O	-2.262897	-0.269664	-1.691848
O	-3.630029	0.949766	-0.028997
O	4.941483	-0.046015	0.705303
O	4.652786	-0.405064	-1.375931
N	4.237996	-0.127012	-0.274157
C	2.151891	-0.089129	1.075594
C	0.149369	0.728300	-0.011769
C	2.818433	0.142873	-0.132522
C	0.793495	0.215209	1.099786
C	0.826371	0.946852	-1.200626
C	2.170576	0.644453	-1.255156
C	2.765901	-0.663367	2.317045
C	-2.972294	-1.339993	-2.326922
C	-4.205454	1.322783	1.227931
H	0.232284	0.050394	2.010149
H	0.319729	1.357082	-2.063479
H	2.713847	0.815344	-2.173582
H	3.382416	0.069034	2.837629
H	1.977761	-0.974459	3.000261
H	3.388220	-1.533831	2.114706
H	-2.769669	-2.292627	-1.838110
H	-2.617575	-1.381104	-3.353158
H	-4.045379	-1.150024	-2.324252
H	-4.380983	0.451064	1.858279
H	-5.155935	1.800749	1.006147
H	-3.562046	2.028644	1.752881

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	1.916334
P2	O4	1.588927
P2	O3	1.621574
P2	O5	1.588454
O3	C10	1.370733
O4	C16	1.432539
O5	C17	1.431825
O6	N8	1.208634
O7	N8	1.209657
N8	C11	1.451915
C9	C15	1.499319
C9	C11	1.399160
C9	C12	1.392281
C10	C13	1.385452
C10	C12	1.383371
C11	C14	1.389823
C12	H18	1.082073
C13	C14	1.378878
C13	H19	1.081430
C14	H20	1.080673
C15	H21	1.089729
C15	H23	1.089004
C15	H22	1.088452
C16	H24	1.089727
C16	H25	1.086589
C16	H26	1.089774
C17	H27	1.089974
C17	H28	1.086763
C17	H29	1.089856

Solvation input


CPCM Dielectric	-0.02196280Eh
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	-1520.71826570	Eh
Nuclear Repulsion	1537.80362030	Eh
Electronic Energy	-3058.52188600	Eh
One Electron Energy	-5146.22348178	Eh
Two Electron Energy	2087.70159579	Eh
Potential Energy	-3036.85069615	Eh
Kinetic Energy	1516.13243045	Eh
Virial Ratio	2.00302469
Dispersion correction	-0.012597763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43120	4.91579	-2.51540
y	-0.30854	1.01962	0.71108
z	2.69343	-2.77817	-0.08474
μ [Debye]			6.64769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.7182657	Eh
Final Single Point Energy	-1520.73086346
CPCM Dielectric	-0.0219628	Eh
Nuclear Repulsion	1537.8036203	Eh
Dispersion correction	-0.012597763	Eh

Report data

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