fenitrothion_CONF35_gas

Title:	fenitrothion_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389824
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_CONF35_gas
S	-2.032016	-1.331066	1.513491
P	-2.384242	-0.077767	0.129370
O	-1.200383	0.089809	-0.991869
O	-3.615207	-0.340622	-0.851842
O	-2.670668	1.403266	0.630099
O	4.526415	1.636486	0.756044
O	4.935471	-0.374810	0.160965
N	4.187126	0.555148	0.340965
C	2.194455	-0.901450	-0.030600
C	0.115982	0.190737	-0.634375
C	2.775890	0.370406	0.018155
C	0.843870	-0.953536	-0.360568
C	0.709906	1.440462	-0.573375
C	2.045650	1.522804	-0.240014
C	2.888850	-2.196682	0.276126
C	-3.787692	-1.600500	-1.491039
C	-3.112672	2.441614	-0.241220
H	0.344851	-1.912282	-0.392095
H	0.140695	2.334675	-0.786686
H	2.525257	2.488260	-0.178872
H	2.150592	-2.991993	0.360066
H	3.595078	-2.469996	-0.505699
H	3.444164	-2.160331	1.211233
H	-3.706210	-2.419130	-0.774649
H	-3.052436	-1.739649	-2.284808
H	-4.784045	-1.600979	-1.925530
H	-3.022406	3.371099	0.315069
H	-4.153613	2.295512	-0.526954
H	-2.502343	2.508387	-1.143416

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	1.900161
P2	O3	1.639140
P2	O4	1.595978
P2	O5	1.589411
O3	C10	1.367774
O4	C16	1.423242
O5	C17	1.425739
O6	N8	1.206938
O7	N8	1.207163
N8	C11	1.459426
C9	C15	1.501297
C9	C12	1.391284
C9	C11	1.399307
C10	C13	1.385020
C10	C12	1.383529
C11	C14	1.388497
C12	H18	1.081299
C13	H19	1.081258
C13	C14	1.379174
C14	H20	1.079753
C15	H23	1.088173
C15	H21	1.088389
C15	H22	1.088443
C16	H25	1.090886
C16	H26	1.086969
C16	H24	1.090875
C17	H27	1.086990
C17	H29	1.091292
C17	H28	1.089288

Total SCF energy

	Value	Units
Total Energy	-1520.70170059	Eh
Nuclear Repulsion	1545.01704003	Eh
Electronic Energy	-3065.71874063	Eh
One Electron Energy	-5160.30245444	Eh
Two Electron Energy	2094.58371382	Eh
Potential Energy	-3036.86901292	Eh
Kinetic Energy	1516.16731233	Eh
Virial Ratio	2.00299069
Dispersion correction	-0.013228594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15788	4.28322	-1.87465
y	-2.11181	2.26558	0.15377
z	-6.62901	5.15622	-1.47279
μ [Debye]			6.07223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70170059	Eh
Final Single Point Energy	-1520.71492919
Nuclear Repulsion	1545.01704003	Eh
Dispersion correction	-0.013228594	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License