fenitrothion_CONF46_water

Title:	fenitrothion_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389719
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_CONF46_water
S	-2.508069	0.509987	2.165856
P	-2.373764	0.264306	0.273565
O	-1.157289	1.017164	-0.492742
O	-2.132792	-1.226781	-0.241647
O	-3.620168	0.857579	-0.507702
O	4.621958	-0.204628	1.356984
O	4.906720	-0.467575	-0.738858
N	4.207911	-0.232066	0.219668
C	2.116868	-0.498505	-1.091015
C	0.158886	0.678319	-0.290638
C	2.801149	0.046275	0.001768
C	0.770052	-0.166363	-1.199858
C	0.853457	1.210637	0.783135
C	2.184744	0.878726	0.928418
C	2.699232	-1.424283	-2.116532
C	-2.780763	-2.345033	0.379413
C	-3.723799	0.817751	-1.942284
H	0.192593	-0.569395	-2.021816
H	0.373622	1.880322	1.482788
H	2.741960	1.287465	1.758894
H	3.353682	-0.895651	-2.808505
H	3.274837	-2.234442	-1.670713
H	1.895251	-1.870172	-2.698486
H	-3.856608	-2.316781	0.206714
H	-2.583626	-2.364586	1.451202
H	-2.364498	-3.237398	-0.080684
H	-3.472061	-0.165314	-2.338026
H	-3.080781	1.571534	-2.393667
H	-4.759768	1.040658	-2.181320

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	1.912894
P2	O4	1.595886
P2	O5	1.586151
P2	O3	1.622909
O3	C10	1.374037
O4	C16	1.433900
O5	C17	1.438871
O6	N8	1.210651
O7	N8	1.209368
N8	C11	1.450494
C9	C15	1.499299
C9	C11	1.399714
C9	C12	1.391430
C10	C13	1.385200
C10	C12	1.383363
C11	C14	1.389824
C12	H18	1.082363
C13	C14	1.379709
C13	H19	1.080849
C14	H20	1.080392
C15	H22	1.089235
C15	H21	1.089304
C15	H23	1.088059
C16	H24	1.089984
C16	H25	1.089944
C16	H26	1.086868
C17	H28	1.088764
C17	H29	1.086305
C17	H27	1.089220

Solvation input


CPCM Dielectric	-0.02968767Eh
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	-1520.71051532	Eh
Nuclear Repulsion	1541.28739106	Eh
Electronic Energy	-3061.99790638	Eh
One Electron Energy	-5152.92636252	Eh
Two Electron Energy	2090.92845614	Eh
Potential Energy	-3036.82380352	Eh
Kinetic Energy	1516.11328820	Eh
Virial Ratio	2.00303225
Dispersion correction	-0.013066277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.50122	3.38461	-2.11661
y	-7.76438	6.79955	-0.96482
z	-11.09839	8.68557	-2.41282
μ [Debye]			8.51886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71051532	Eh
Final Single Point Energy	-1520.72358159
CPCM Dielectric	-0.02968767	Eh
Nuclear Repulsion	1541.28739106	Eh
Dispersion correction	-0.013066277	Eh

Report data

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