fenitrothion_CONF23_water

Title:	fenitrothion_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389742
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_CONF23_water
S	-2.542200	-1.897897	0.897023
P	-2.438018	-0.172711	0.082797
O	-1.129064	0.728078	0.416967
O	-2.392170	-0.112079	-1.508756
O	-3.578193	0.808114	0.579174
O	4.592916	-1.053025	-1.146027
O	5.077523	0.057145	0.605803
N	4.279353	-0.360538	-0.202170
C	2.463734	1.085791	0.696201
C	0.179475	0.403331	0.229497
C	2.878477	-0.039629	-0.029602
C	1.092528	1.278705	0.799190
C	0.610905	-0.706705	-0.484991
C	1.968480	-0.910298	-0.615447
C	3.361397	2.101136	1.337239
C	-3.171005	-0.994141	-2.327352
C	-3.700406	2.167091	0.123011
H	0.721117	2.141499	1.337420
H	-0.068320	-1.411112	-0.942778
H	2.310485	-1.773433	-1.167561
H	2.770653	2.959814	1.649707
H	3.854785	1.701106	2.222046
H	4.135916	2.458976	0.660609
H	-2.809419	-0.871466	-3.344157
H	-4.226855	-0.730930	-2.284966
H	-3.040348	-2.031319	-2.021486
H	-3.555147	2.248909	-0.953284
H	-2.987122	2.806163	0.640754
H	-4.710446	2.483412	0.367811

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	1.910519
P2	O4	1.593367
P2	O3	1.623715
P2	O5	1.583795
O3	C10	1.361205
O4	C16	1.433428
O5	C17	1.438694
O6	N8	1.211910
O7	N8	1.210105
N8	C11	1.447486
C9	C15	1.499218
C9	C12	1.388535
C9	C11	1.401917
C10	C13	1.388814
C10	C12	1.387262
C11	C14	1.389019
C12	H18	1.082613
C13	C14	1.378941
C13	H19	1.080326
C14	H20	1.080185
C15	H23	1.088925
C15	H22	1.089192
C15	H21	1.088091
C16	H26	1.089203
C16	H24	1.086134
C16	H25	1.088988
C17	H27	1.089131
C17	H29	1.086355
C17	H28	1.088690

Solvation input


CPCM Dielectric	-0.03006853Eh
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	-1520.71057770	Eh
Nuclear Repulsion	1529.32026509	Eh
Electronic Energy	-3050.03084279	Eh
One Electron Energy	-5128.91250622	Eh
Two Electron Energy	2078.88166343	Eh
Potential Energy	-3036.83220168	Eh
Kinetic Energy	1516.12162397	Eh
Virial Ratio	2.00302677
Dispersion correction	-0.012753497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.99595	2.53686	-2.45909
y	9.64056	-7.53825	2.10231
z	-3.88482	2.65551	-1.22930
μ [Debye]			8.79698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.7105777	Eh
Final Single Point Energy	-1520.7233312
CPCM Dielectric	-0.03006853	Eh
Nuclear Repulsion	1529.32026509	Eh
Dispersion correction	-0.012753497	Eh

Report data

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