fenitrothion_CONF40_gas

Title:	fenitrothion_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389818
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_CONF40_gas
S	-4.006835	-1.139964	-0.352188
P	-2.364799	-0.216547	-0.091613
O	-1.066349	-1.131565	-0.398857
O	-2.140349	1.113275	-0.959214
O	-2.006333	0.309823	1.370011
O	4.804701	0.662599	-1.128877
O	4.662981	0.997836	0.977959
N	4.207714	0.636275	-0.080097
C	2.224029	-0.388666	1.034867
C	0.219685	-0.669129	-0.299813
C	2.831041	0.153283	-0.102650
C	0.901556	-0.799896	0.896977
C	0.843296	-0.137070	-1.415697
C	2.159103	0.262353	-1.312401
C	2.886382	-0.581917	2.368208
C	-2.678668	1.241957	-2.269254
C	-2.949129	1.074920	2.113652
H	0.394751	-1.242302	1.744015
H	0.316981	-0.055647	-2.356364
H	2.666207	0.668432	-2.174955
H	3.032176	0.365492	2.884019
H	2.262896	-1.215333	2.996533
H	3.863212	-1.054666	2.285841
H	-2.157358	0.597315	-2.979429
H	-2.540181	2.279178	-2.564321
H	-3.740302	0.994127	-2.286597
H	-2.547676	1.177611	3.118445
H	-3.914908	0.569674	2.159917
H	-3.079858	2.066387	1.678468

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	1.901810
P2	O5	1.594336
P2	O3	1.617909
P2	O4	1.603601
O3	C10	1.370234
O4	C16	1.422164
O5	C17	1.423812
O6	N8	1.207073
O7	N8	1.207260
N8	C11	1.459116
C9	C11	1.398613
C9	C12	1.391783
C9	C15	1.501285
C10	C12	1.383602
C10	C13	1.384621
C11	C14	1.388126
C12	H18	1.081687
C13	H19	1.080968
C13	C14	1.378969
C14	H20	1.079840
C15	H23	1.088335
C15	H22	1.088459
C15	H21	1.088531
C16	H26	1.090315
C16	H25	1.087231
C16	H24	1.091639
C17	H29	1.090634
C17	H27	1.086885
C17	H28	1.090937

Total SCF energy

	Value	Units
Total Energy	-1520.70226904	Eh
Nuclear Repulsion	1541.22498263	Eh
Electronic Energy	-3061.92725166	Eh
One Electron Energy	-5152.54018831	Eh
Two Electron Energy	2090.61293665	Eh
Potential Energy	-3036.87405032	Eh
Kinetic Energy	1516.17178128	Eh
Virial Ratio	2.00298811
Dispersion correction	-0.012942118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.68472	1.61379	-1.07093
y	4.94230	-4.30246	0.63984
z	4.34493	-4.14009	0.20484
μ [Debye]			3.21340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.70226904	Eh
Final Single Point Energy	-1520.71521115
Nuclear Repulsion	1541.22498263	Eh
Dispersion correction	-0.012942118	Eh

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