fenitrothion_CONF45_octanol

Title:	fenitrothion_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389768
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_CONF45_octanol
S	-2.459672	0.496026	2.164272
P	-2.374377	0.272439	0.267772
O	-1.160686	1.007657	-0.519577
O	-2.178389	-1.217007	-0.272639
O	-3.623151	0.903159	-0.479654
O	4.621868	-0.147942	1.351380
O	4.900385	-0.482151	-0.735797
N	4.206336	-0.215678	0.217290
C	2.106050	-0.540930	-1.068522
C	0.153163	0.675273	-0.313165
C	2.796710	0.051644	-0.005271
C	0.759339	-0.210589	-1.186645
C	0.854485	1.252723	0.732477
C	2.185697	0.924438	0.886639
C	2.682886	-1.517086	-2.050214
C	-2.798968	-2.338679	0.365478
C	-3.769137	0.877478	-1.908136
H	0.177017	-0.648393	-1.987325
H	0.377983	1.952281	1.405042
H	2.748630	1.368077	1.695382
H	3.333062	-1.025083	-2.772836
H	3.261695	-2.304087	-1.568292
H	1.876161	-1.993868	-2.604069
H	-2.569580	-2.362529	1.430587
H	-2.393024	-3.228496	-0.108574
H	-3.879912	-2.318613	0.227558
H	-3.131771	1.628240	-2.373578
H	-4.809498	1.114641	-2.115576
H	-3.542149	-0.104552	-2.322775

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	1.911538
P2	O4	1.596529
P2	O3	1.622809
P2	O5	1.586156
O3	C10	1.370870
O4	C16	1.431943
O5	C17	1.436152
O6	N8	1.209717
O7	N8	1.208754
N8	C11	1.451909
C9	C12	1.391657
C9	C15	1.499780
C9	C11	1.399521
C10	C12	1.383896
C10	C13	1.385160
C11	C14	1.389464
C12	H18	1.082525
C13	C14	1.379733
C13	H19	1.081101
C14	H20	1.080636
C15	H22	1.089330
C15	H21	1.089485
C15	H23	1.088523
C16	H26	1.089892
C16	H24	1.089791
C16	H25	1.086872
C17	H27	1.089273
C17	H28	1.087027
C17	H29	1.089877

Solvation input


CPCM Dielectric	-0.02500315Eh
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	-1520.71782943	Eh
Nuclear Repulsion	1541.45640755	Eh
Electronic Energy	-3062.17423699	Eh
One Electron Energy	-5153.26679605	Eh
Two Electron Energy	2091.09255907	Eh
Potential Energy	-3036.83724274	Eh
Kinetic Energy	1516.11941331	Eh
Virial Ratio	2.00303302
Dispersion correction	-0.013048012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.71461	3.61883	-2.09578
y	-7.85727	6.93251	-0.92476
z	-10.88513	8.59650	-2.28863
μ [Debye]			8.23059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71782943	Eh
Final Single Point Energy	-1520.73087745
CPCM Dielectric	-0.02500315	Eh
Nuclear Repulsion	1541.45640755	Eh
Dispersion correction	-0.013048012	Eh

Report data

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