fenitrothion_CONF24_octanol

Title:	fenitrothion_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389788
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_CONF24_octanol
S	-2.471276	0.928579	1.654235
P	-2.361236	-0.029524	-0.000676
O	-1.125460	-1.064107	-0.171994
O	-3.569863	-0.998185	-0.357002
O	-2.198001	0.825149	-1.330470
O	4.548391	0.884692	1.351323
O	5.040893	-0.188279	-0.425653
N	4.243395	0.235751	0.377321
C	2.293293	-0.173499	-1.101435
C	0.186887	-0.694953	-0.028550
C	2.837526	-0.069050	0.182015
C	0.936944	-0.477370	-1.171280
C	0.747838	-0.592687	1.234153
C	2.083572	-0.261063	1.332263
C	3.043195	0.042244	-2.381736
C	-4.201430	-1.805382	0.644112
C	-2.928415	2.041640	-1.529351
H	0.463094	-0.557575	-2.141514
H	0.161259	-0.777373	2.122879
H	2.537716	-0.176040	2.309477
H	3.691138	0.916928	-2.350143
H	3.662868	-0.819262	-2.630920
H	2.336992	0.184493	-3.197718
H	-4.591231	-1.190966	1.455561
H	-3.509587	-2.545053	1.047465
H	-5.025329	-2.317031	0.153616
H	-2.581740	2.459260	-2.470866
H	-2.733096	2.752125	-0.726431
H	-3.999359	1.849070	-1.594563

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	1.915411
P2	O5	1.589171
P2	O4	1.589356
P2	O3	1.620757
O3	C10	1.370805
O4	C16	1.432715
O5	C17	1.432797
O6	N8	1.209474
O7	N8	1.208541
N8	C11	1.451729
C9	C11	1.397978
C9	C15	1.499356
C9	C12	1.391725
C10	C13	1.385476
C10	C12	1.384110
C11	C14	1.388663
C12	H18	1.082738
C13	C14	1.379777
C13	H19	1.080749
C14	H20	1.080936
C15	H21	1.088991
C15	H23	1.088478
C15	H22	1.090083
C16	H25	1.090162
C16	H24	1.089909
C16	H26	1.086821
C17	H27	1.086757
C17	H29	1.090072
C17	H28	1.089779

Solvation input


CPCM Dielectric	-0.02245018Eh
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	-1520.71838832	Eh
Nuclear Repulsion	1535.22134810	Eh
Electronic Energy	-3055.93973643	Eh
One Electron Energy	-5141.03492225	Eh
Two Electron Energy	2085.09518582	Eh
Potential Energy	-3036.84981614	Eh
Kinetic Energy	1516.13142782	Eh
Virial Ratio	2.00302544
Dispersion correction	-0.012548921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.77211	4.39195	-2.38016
y	-0.19165	-0.38902	-0.58067
z	-7.63887	6.43756	-1.20131
μ [Debye]			6.93565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71838832	Eh
Final Single Point Energy	-1520.73093725
CPCM Dielectric	-0.02245018	Eh
Nuclear Repulsion	1535.2213481	Eh
Dispersion correction	-0.012548921	Eh

Report data

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