fenitrothion_CONF18_gas

Title:	fenitrothion_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389838
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_CONF18_gas
S	-2.279433	0.096822	2.123018
P	-2.467289	-0.074761	0.242553
O	-1.189486	0.428121	-0.651786
O	-2.743239	-1.555084	-0.268404
O	-3.612041	0.753397	-0.497300
O	4.529178	-1.646745	0.494856
O	5.023752	0.396313	0.121358
N	4.233116	-0.512357	0.207173
C	2.407656	0.926584	-0.716140
C	0.119797	0.164888	-0.395421
C	2.824157	-0.225712	-0.037450
C	1.036446	1.085941	-0.879432
C	0.554862	-0.971663	0.272237
C	1.911100	-1.156331	0.439624
C	3.306845	1.983729	-1.289553
C	-2.971820	-1.869247	-1.641716
C	-3.853170	2.119699	-0.174843
H	0.665914	1.956974	-1.404400
H	-0.134474	-1.708451	0.658930
H	2.263562	-2.038852	0.952061
H	4.084426	1.567661	-1.927156
H	2.717932	2.675931	-1.888844
H	3.806663	2.553730	-0.508824
H	-3.934716	-1.484823	-1.976063
H	-2.975891	-2.953588	-1.713397
H	-2.183843	-1.475986	-2.285302
H	-3.910280	2.264783	0.904545
H	-4.805024	2.387371	-0.626143
H	-3.070631	2.760731	-0.583061

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	1.897598
P2	O4	1.590151
P2	O5	1.594893
P2	O3	1.638754
O3	C10	1.359866
O4	C16	1.427212
O5	C17	1.424396
O6	N8	1.207166
O7	N8	1.207539
N8	C11	1.458483
C9	C15	1.501632
C9	C12	1.390063
C9	C11	1.400671
C10	C13	1.388091
C10	C12	1.386669
C11	C14	1.388281
C12	H18	1.082397
C13	C14	1.378950
C13	H19	1.080543
C14	H20	1.079659
C15	H23	1.088236
C15	H22	1.088628
C15	H21	1.088247
C16	H25	1.086715
C16	H26	1.090763
C16	H24	1.089375
C17	H27	1.090591
C17	H29	1.090840
C17	H28	1.086897

Total SCF energy

	Value	Units
Total Energy	-1520.70286486	Eh
Nuclear Repulsion	1534.20661434	Eh
Electronic Energy	-3054.90947921	Eh
One Electron Energy	-5138.60596154	Eh
Two Electron Energy	2083.69648233	Eh
Potential Energy	-3036.86114712	Eh
Kinetic Energy	1516.15828226	Eh
Virial Ratio	2.00299743
Dispersion correction	-0.012775936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.63333	2.79896	-1.83437
y	6.18161	-5.48155	0.70006
z	-10.12101	8.49363	-1.62738
μ [Debye]			6.48201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70286486	Eh
Final Single Point Energy	-1520.7156408
Nuclear Repulsion	1534.20661434	Eh
Dispersion correction	-0.012775936	Eh

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