fenitrothion_CONF19_water

Title:	fenitrothion_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389747
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_CONF19_water
S	-2.367773	0.808882	1.692330
P	-2.366484	-0.043668	-0.022026
O	-1.139874	-1.062838	-0.316283
O	-3.594724	-0.987461	-0.377470
O	-2.279560	0.890760	-1.305159
O	4.549244	0.579885	1.494015
O	5.006885	0.008175	-0.509221
N	4.224573	0.185362	0.396483
C	2.248538	0.074637	-1.098354
C	0.174921	-0.708571	-0.127811
C	2.821239	-0.101891	0.165563
C	0.895145	-0.230366	-1.207979
C	0.760700	-0.876943	1.116150
C	2.095076	-0.557104	1.259221
C	2.958326	0.591946	-2.313268
C	-4.154558	-1.885086	0.590886
C	-2.976414	2.142836	-1.367998
H	0.402022	-0.101849	-2.163012
H	0.193500	-1.259327	1.952816
H	2.569194	-0.684254	2.222058
H	2.226796	0.873038	-3.068117
H	3.568448	1.468885	-2.101588
H	3.607674	-0.166126	-2.750306
H	-5.031483	-2.329879	0.128376
H	-4.453934	-1.350866	1.492352
H	-3.445365	-2.671197	0.849890
H	-4.053074	1.983620	-1.422156
H	-2.638176	2.638713	-2.273737
H	-2.741392	2.766062	-0.505424

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	1.914643
P2	O5	1.589699
P2	O3	1.621686
P2	O4	1.589232
O3	C10	1.374668
O4	C16	1.434175
O5	C17	1.434311
O6	N8	1.210635
O7	N8	1.209838
N8	C11	1.450925
C9	C15	1.499141
C9	C11	1.398798
C9	C12	1.391660
C10	C12	1.383534
C10	C13	1.385253
C11	C14	1.389467
C12	H18	1.082486
C13	H19	1.080714
C13	C14	1.379611
C14	H20	1.080745
C15	H22	1.089073
C15	H21	1.088093
C15	H23	1.089646
C16	H24	1.086625
C16	H26	1.089958
C16	H25	1.089797
C17	H28	1.086583
C17	H27	1.089715
C17	H29	1.089807

Solvation input


CPCM Dielectric	-0.02649512Eh
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	-1520.71110407	Eh
Nuclear Repulsion	1537.05163133	Eh
Electronic Energy	-3057.76273540	Eh
One Electron Energy	-5144.74282931	Eh
Two Electron Energy	2086.98009391	Eh
Potential Energy	-3036.83249528	Eh
Kinetic Energy	1516.12139122	Eh
Virial Ratio	2.00302727
Dispersion correction	-0.012621751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89701	4.40298	-2.49402
y	1.08084	-1.55326	-0.47242
z	-7.18492	5.97214	-1.21278
μ [Debye]			7.15062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71110407	Eh
Final Single Point Energy	-1520.72372582
CPCM Dielectric	-0.02649512	Eh
Nuclear Repulsion	1537.05163133	Eh
Dispersion correction	-0.012621751	Eh

Report data

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