fenitrothion_CONF41_octanol

Title:	fenitrothion_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389772
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_CONF41_octanol
S	-2.346170	-0.028499	2.195366
P	-2.360334	0.138618	0.291640
O	-1.160560	0.983472	-0.398405
O	-2.241302	-1.211896	-0.551330
O	-3.622399	0.935593	-0.245317
O	4.739671	-1.115906	-0.276869
O	4.865686	0.652169	0.905040
N	4.245357	-0.135096	0.227311
C	2.159755	-0.377619	-1.107650
C	0.162464	0.671687	-0.226329
C	2.830254	0.115377	0.018812
C	0.804830	-0.071200	-1.200830
C	0.842134	1.146829	0.883409
C	2.188976	0.872488	0.992244
C	2.777075	-1.172657	-2.219230
C	-2.921196	-2.407389	-0.153482
C	-3.814735	1.232718	-1.638005
H	0.246183	-0.407652	-2.064954
H	0.337597	1.733384	1.638254
H	2.733908	1.240074	1.849794
H	3.000161	-2.192842	-1.908001
H	2.081620	-1.228527	-3.054736
H	3.702091	-0.731869	-2.588457
H	-2.723407	-2.643900	0.892336
H	-2.536015	-3.208138	-0.780147
H	-3.996206	-2.313468	-0.308781
H	-3.179975	2.062895	-1.945630
H	-4.856799	1.520282	-1.751731
H	-3.617212	0.367565	-2.271037

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	1.911100
P2	O4	1.596451
P2	O3	1.621542
P2	O5	1.586285
O3	C10	1.370114
O4	C16	1.431692
O5	C17	1.436961
O6	N8	1.208525
O7	N8	1.209922
N8	C11	1.452145
C9	C12	1.392263
C9	C15	1.499593
C9	C11	1.400547
C10	C12	1.383534
C10	C13	1.385363
C11	C14	1.389973
C12	H18	1.082588
C13	C14	1.378801
C13	H19	1.080923
C14	H20	1.080492
C15	H21	1.089683
C15	H23	1.089164
C15	H22	1.088508
C16	H24	1.090318
C16	H25	1.087323
C16	H26	1.090223
C17	H29	1.090062
C17	H27	1.089379
C17	H28	1.086979

Solvation input


CPCM Dielectric	-0.02469822Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.71792663	Eh
Nuclear Repulsion	1539.30412525	Eh
Electronic Energy	-3060.02205188	Eh
One Electron Energy	-5149.01663455	Eh
Two Electron Energy	2088.99458266	Eh
Potential Energy	-3036.83884620	Eh
Kinetic Energy	1516.12091957	Eh
Virial Ratio	2.00303208
Dispersion correction	-0.012924162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17401	3.91868	-2.25533
y	-5.55075	5.07738	-0.47337
z	-12.06255	9.62945	-2.43311
μ [Debye]			8.51810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71792663	Eh
Final Single Point Energy	-1520.7308508
CPCM Dielectric	-0.02469822	Eh
Nuclear Repulsion	1539.30412525	Eh
Dispersion correction	-0.012924162	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License