fenitrothion_CONF48_gas

Title:	fenitrothion_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389810
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_CONF48_gas
S	-2.445184	0.489110	2.147071
P	-2.409235	0.307521	0.256079
O	-1.181535	0.997247	-0.554019
O	-2.299652	-1.184232	-0.327533
O	-3.639284	0.989128	-0.485826
O	4.693858	0.283752	1.232324
O	4.800054	-0.907072	-0.533039
N	4.197305	-0.217674	0.253702
C	2.083037	-0.583007	-1.039734
C	0.123774	0.658721	-0.325239
C	2.778068	0.035483	0.008785
C	0.738473	-0.246476	-1.171297
C	0.822282	1.249706	0.713716
C	2.154709	0.930884	0.870700
C	2.642970	-1.572052	-2.021903
C	-2.817703	-2.304780	0.383273
C	-3.790509	0.980658	-1.903247
H	0.157245	-0.696915	-1.964806
H	0.334514	1.947524	1.379172
H	2.718751	1.382977	1.672084
H	3.434591	-1.140770	-2.630811
H	3.061424	-2.448706	-1.531154
H	1.849746	-1.907427	-2.687891
H	-2.458854	-2.319221	1.412344
H	-2.467518	-3.192560	-0.137546
H	-3.908619	-2.300783	0.389186
H	-3.669021	-0.020386	-2.319308
H	-3.079593	1.656828	-2.377433
H	-4.800645	1.325684	-2.108586

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	1.900031
P2	O4	1.605596
P2	O3	1.624570
P2	O5	1.589979
O3	C10	1.367762
O4	C16	1.424517
O5	C17	1.425490
O6	N8	1.206521
O7	N8	1.207285
N8	C11	1.462295
C9	C12	1.392269
C9	C15	1.502129
C9	C11	1.401781
C10	C13	1.384415
C10	C12	1.383131
C11	C14	1.390402
C12	H18	1.081840
C13	C14	1.379004
C13	H19	1.080601
C14	H20	1.079235
C15	H22	1.088329
C15	H21	1.087859
C15	H23	1.088678
C16	H24	1.089940
C16	H26	1.090939
C16	H25	1.087214
C17	H28	1.089706
C17	H29	1.087006
C17	H27	1.090851

Total SCF energy

	Value	Units
Total Energy	-1520.70203889	Eh
Nuclear Repulsion	1541.86800053	Eh
Electronic Energy	-3062.57003943	Eh
One Electron Energy	-5154.00440043	Eh
Two Electron Energy	2091.43436100	Eh
Potential Energy	-3036.86767686	Eh
Kinetic Energy	1516.16563797	Eh
Virial Ratio	2.00299202
Dispersion correction	-0.012864064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68960	3.98135	-1.70825
y	-7.78818	7.15462	-0.63356
z	-10.70926	9.14221	-1.56705
μ [Debye]			6.10834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70203889	Eh
Final Single Point Energy	-1520.71490295
Nuclear Repulsion	1541.86800053	Eh
Dispersion correction	-0.012864064	Eh

Report data

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