fenitrothion_CONF13_gas

Title:	fenitrothion_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389843
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_CONF13_gas
S	-2.309934	-0.770366	1.742145
P	-2.356594	-0.166770	-0.069234
O	-1.111661	-0.599302	-1.011941
O	-3.568147	-0.663650	-0.974932
O	-2.373229	1.406303	-0.322628
O	4.818663	-0.911132	0.705369
O	4.647621	1.218093	0.643741
N	4.200266	0.105277	0.504397
C	2.166141	0.987199	-0.637622
C	0.186076	-0.410338	-0.616413
C	2.809566	-0.025495	0.081137
C	0.837066	0.755297	-0.979545
C	0.839470	-1.399201	0.099321
C	2.163916	-1.203919	0.432099
C	2.792388	2.276615	-1.084160
C	-4.051187	-2.000530	-0.893509
C	-3.096139	2.286548	0.532679
H	0.299148	1.498870	-1.552561
H	0.322320	-2.302833	0.388253
H	2.697029	-1.967468	0.978855
H	2.965811	2.948835	-0.245999
H	3.750620	2.128011	-1.578571
H	2.129900	2.777440	-1.787759
H	-4.198430	-2.306015	0.143106
H	-3.362040	-2.693142	-1.378098
H	-5.003654	-2.022579	-1.416206
H	-2.901225	2.066292	1.582491
H	-4.167553	2.218714	0.342968
H	-2.756316	3.293364	0.304627

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	1.909869
P2	O5	1.593438
P2	O4	1.592181
P2	O3	1.620382
O3	C10	1.369770
O4	C16	1.423800
O5	C17	1.424423
O6	N8	1.206603
O7	N8	1.207436
N8	C11	1.459554
C9	C12	1.391808
C9	C15	1.501391
C9	C11	1.398628
C10	C12	1.383603
C10	C13	1.384575
C11	C14	1.388784
C12	H18	1.081945
C13	C14	1.379505
C13	H19	1.080498
C14	H20	1.079888
C15	H22	1.088455
C15	H23	1.088470
C15	H21	1.088333
C16	H24	1.090675
C16	H25	1.090624
C16	H26	1.086688
C17	H28	1.090192
C17	H27	1.090234
C17	H29	1.086815

Total SCF energy

	Value	Units
Total Energy	-1520.70481474	Eh
Nuclear Repulsion	1540.14969693	Eh
Electronic Energy	-3060.85451167	Eh
One Electron Energy	-5150.66250362	Eh
Two Electron Energy	2089.80799194	Eh
Potential Energy	-3036.88211072	Eh
Kinetic Energy	1516.17729598	Eh
Virial Ratio	2.00298614
Dispersion correction	-0.012553959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.20716	5.27198	-1.93519
y	5.48034	-5.19099	0.28935
z	-4.12074	3.27728	-0.84346
μ [Debye]			5.41594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70481474	Eh
Final Single Point Energy	-1520.7173687
Nuclear Repulsion	1540.14969693	Eh
Dispersion correction	-0.012553959	Eh

Report data

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