fenitrothion_CONF42_water

Title:	fenitrothion_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389723
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_CONF42_water
S	-2.486978	0.440236	2.175608
P	-2.381678	0.261732	0.273982
O	-1.158757	1.015522	-0.480356
O	-2.178442	-1.212208	-0.301872
O	-3.620702	0.919046	-0.466701
O	4.833222	0.517533	0.941066
O	4.690398	-1.229755	-0.266027
N	4.205275	-0.244475	0.240008
C	2.121979	-0.478254	-1.099533
C	0.155243	0.671227	-0.277855
C	2.800761	0.038965	0.011778
C	0.777895	-0.134886	-1.213405
C	0.841112	1.170471	0.817225
C	2.176955	0.854707	0.949355
C	2.715974	-1.334248	-2.177442
C	-2.798427	-2.357545	0.296857
C	-3.763282	0.912825	-1.898061
H	0.213289	-0.491761	-2.065036
H	0.351676	1.805989	1.541530
H	2.725280	1.239143	1.796751
H	3.641552	-0.921266	-2.575859
H	2.930509	-2.340617	-1.820100
H	2.009698	-1.420018	-3.000675
H	-3.858783	-2.394183	0.050130
H	-2.676521	-2.349812	1.379785
H	-2.300029	-3.231374	-0.114227
H	-4.797039	1.175711	-2.103940
H	-3.556589	-0.069868	-2.319833
H	-3.106651	1.653495	-2.351374

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	1.912886
P2	O4	1.595435
P2	O3	1.622578
P2	O5	1.586144
O3	C10	1.373369
O4	C16	1.433407
O5	C17	1.438457
O6	N8	1.210973
O7	N8	1.209211
N8	C11	1.450892
C9	C12	1.391916
C9	C15	1.499148
C9	C11	1.401168
C10	C12	1.383028
C10	C13	1.385230
C11	C14	1.390546
C12	H18	1.082319
C13	C14	1.379000
C13	H19	1.080763
C14	H20	1.080061
C15	H22	1.089264
C15	H21	1.089029
C15	H23	1.088069
C16	H24	1.089299
C16	H25	1.089795
C16	H26	1.086723
C17	H29	1.088691
C17	H27	1.086347
C17	H28	1.089174

Solvation input


CPCM Dielectric	-0.02934564Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1520.71029767	Eh
Nuclear Repulsion	1540.27228885	Eh
Electronic Energy	-3060.98258652	Eh
One Electron Energy	-5150.90117337	Eh
Two Electron Energy	2089.91858685	Eh
Potential Energy	-3036.82817763	Eh
Kinetic Energy	1516.11787996	Eh
Virial Ratio	2.00302906
Dispersion correction	-0.012943911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.57982	3.38606	-2.19376
y	-7.27606	6.37482	-0.90124
z	-11.39199	8.94670	-2.44529
μ [Debye]			8.65865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71029767	Eh
Final Single Point Energy	-1520.72324158
CPCM Dielectric	-0.02934564	Eh
Nuclear Repulsion	1540.27228885	Eh
Dispersion correction	-0.012943911	Eh

Report data

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