fenitrothion_CONF27_gas

Title:	fenitrothion_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389832
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_CONF27_gas
S	-3.971956	0.648620	1.113801
P	-2.419890	-0.136550	0.343495
O	-1.062606	0.247134	1.137880
O	-2.317487	-1.728189	0.323925
O	-2.111538	0.205076	-1.189790
O	5.004453	0.958665	0.306274
O	4.587324	0.053820	-1.585361
N	4.256820	0.450707	-0.493756
C	2.029835	-0.660970	-0.662841
C	0.220621	0.240212	0.678230
C	2.854901	0.325317	-0.115681
C	0.705955	-0.687685	-0.230795
C	1.060610	1.210143	1.207932
C	2.381493	1.236452	0.819245
C	2.464985	-1.706738	-1.648893
C	-3.455878	-2.525401	0.008790
C	-2.278351	1.522566	-1.704286
H	0.062507	-1.467966	-0.611548
H	0.679324	1.925010	1.923745
H	3.047806	1.976859	1.236668
H	1.691865	-2.467493	-1.740083
H	2.634608	-1.278868	-2.635313
H	3.387286	-2.203344	-1.353560
H	-3.182482	-3.555951	0.219273
H	-3.721513	-2.432847	-1.044956
H	-4.312281	-2.243581	0.621656
H	-3.227766	1.953254	-1.383984
H	-2.263458	1.442038	-2.788132
H	-1.462484	2.173350	-1.386105

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	1.902307
P2	O5	1.600860
P2	O4	1.595050
P2	O3	1.618790
O3	C10	1.363084
O4	C16	1.425058
O5	C17	1.424188
O6	N8	1.207073
O7	N8	1.207623
N8	C11	1.457409
C9	C11	1.397455
C9	C12	1.392852
C9	C15	1.501761
C10	C12	1.386675
C10	C13	1.388140
C11	C14	1.388657
C12	H18	1.080665
C13	H19	1.081112
C13	C14	1.377135
C14	H20	1.080008
C15	H22	1.088517
C15	H21	1.088475
C15	H23	1.088337
C16	H24	1.086776
C16	H25	1.090646
C16	H26	1.090162
C17	H27	1.090630
C17	H28	1.086935
C17	H29	1.091054

Total SCF energy

	Value	Units
Total Energy	-1520.70231809	Eh
Nuclear Repulsion	1539.44409539	Eh
Electronic Energy	-3060.14641347	Eh
One Electron Energy	-5148.89448446	Eh
Two Electron Energy	2088.74807099	Eh
Potential Energy	-3036.86457960	Eh
Kinetic Energy	1516.16226152	Eh
Virial Ratio	2.00299444
Dispersion correction	-0.012909414	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44558	2.21519	-1.23039
y	-5.69076	5.11141	-0.57935
z	-8.53994	7.77314	-0.76680
μ [Debye]			3.96838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70231809	Eh
Final Single Point Energy	-1520.7152275
Nuclear Repulsion	1539.44409539	Eh
Dispersion correction	-0.012909414	Eh

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