fenitrothion_CONF12_gas

Title:	fenitrothion_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389844
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_CONF12_gas
S	-2.329321	0.322775	1.937565
P	-2.344261	0.130980	0.037563
O	-1.135325	0.847489	-0.769974
O	-2.246606	-1.343402	-0.558250
O	-3.599523	0.720675	-0.744970
O	4.813784	0.781068	0.899817
O	4.710557	-1.214770	0.142557
N	4.224526	-0.135651	0.381166
C	2.186863	-0.677724	-0.953825
C	0.175055	0.585079	-0.468634
C	2.821299	0.075859	0.039236
C	0.845803	-0.388155	-1.187822
C	0.819516	1.316593	0.514261
C	2.154352	1.063429	0.752395
C	2.831132	-1.746027	-1.790056
C	-2.938598	-2.430773	0.048263
C	-4.201724	1.955059	-0.370204
H	0.313169	-0.930666	-1.957641
H	0.287826	2.068778	1.079032
H	2.679749	1.631384	1.505614
H	3.773468	-1.423342	-2.228562
H	3.039954	-2.640238	-1.205848
H	2.163019	-2.023125	-2.603638
H	-2.795894	-2.436606	1.129349
H	-2.525171	-3.341815	-0.376297
H	-4.004933	-2.383306	-0.174387
H	-5.162140	2.002303	-0.876826
H	-3.588311	2.798501	-0.689061
H	-4.356247	2.009278	0.708091

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	1.909716
P2	O4	1.593214
P2	O5	1.592414
P2	O3	1.620811
O3	C10	1.369949
O4	C16	1.424460
O5	C17	1.423657
O6	N8	1.206896
O7	N8	1.207335
N8	C11	1.459691
C9	C12	1.391778
C9	C15	1.501878
C9	C11	1.398773
C10	C12	1.383589
C10	C13	1.384386
C11	C14	1.388780
C12	H18	1.081960
C13	H19	1.080483
C13	C14	1.379343
C14	H20	1.079793
C15	H22	1.088356
C15	H23	1.088611
C15	H21	1.088306
C16	H24	1.090479
C16	H25	1.086817
C16	H26	1.090365
C17	H28	1.090569
C17	H29	1.090659
C17	H27	1.086875

Total SCF energy

	Value	Units
Total Energy	-1520.70480701	Eh
Nuclear Repulsion	1539.94767172	Eh
Electronic Energy	-3060.65247873	Eh
One Electron Energy	-5150.26704901	Eh
Two Electron Energy	2089.61457028	Eh
Potential Energy	-3036.88126223	Eh
Kinetic Energy	1516.17645522	Eh
Virial Ratio	2.00298669
Dispersion correction	-0.012522871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27419	5.30427	-1.96992
y	-4.56652	4.42036	-0.14617
z	-5.64251	4.75024	-0.89227
μ [Debye]			5.50936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70480701	Eh
Final Single Point Energy	-1520.71732988
Nuclear Repulsion	1539.94767172	Eh
Dispersion correction	-0.012522871	Eh

Report data

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