fenitrothion_CONF5_octanol

Title:	fenitrothion_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389763
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_CONF5_octanol
S	-2.225220	-1.156174	1.453800
P	-2.372965	-0.040326	-0.095706
O	-1.134276	-0.106740	-1.141317
O	-3.589694	-0.310116	-1.080774
O	-2.468130	1.529305	0.132847
O	4.964293	-0.319795	0.224457
O	4.464190	1.670801	0.800280
N	4.168966	0.577504	0.375551
C	2.218299	-0.933798	0.086450
C	0.166223	0.056461	-0.734471
C	2.783056	0.344126	0.009405
C	0.883806	-1.042499	-0.295608
C	0.743478	1.314507	-0.799317
C	2.061841	1.452467	-0.417461
C	2.914304	-2.166271	0.581702
C	-3.931711	-1.633400	-1.507174
C	-3.285328	2.091120	1.166485
H	0.398893	-2.008621	-0.247565
H	0.182072	2.168880	-1.151806
H	2.528014	2.426213	-0.467692
H	3.614458	-2.558775	-0.155230
H	3.468578	-1.992385	1.503164
H	2.178435	-2.942573	0.782908
H	-4.068039	-2.299916	-0.655424
H	-3.165397	-2.038675	-2.168192
H	-4.868087	-1.552559	-2.052796
H	-4.342994	1.968002	0.934334
H	-3.047806	3.150833	1.207725
H	-3.067703	1.636209	2.132731

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	1.915180
P2	O5	1.589036
P2	O3	1.622364
P2	O4	1.588576
O3	C10	1.372391
O4	C16	1.431738
O5	C17	1.432430
O6	N8	1.208520
O7	N8	1.209483
N8	C11	1.452334
C9	C15	1.499562
C9	C12	1.392356
C9	C11	1.399277
C10	C13	1.385680
C10	C12	1.383922
C11	C14	1.389527
C12	H18	1.082054
C13	H19	1.081378
C13	C14	1.379467
C14	H20	1.080751
C15	H22	1.089288
C15	H23	1.088408
C15	H21	1.089653
C16	H25	1.090151
C16	H26	1.086756
C16	H24	1.090095
C17	H28	1.086788
C17	H29	1.089925
C17	H27	1.089821

Solvation input


CPCM Dielectric	-0.02217304Eh
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	-1520.71849763	Eh
Nuclear Repulsion	1539.72145860	Eh
Electronic Energy	-3060.43995623	Eh
One Electron Energy	-5150.06770602	Eh
Two Electron Energy	2089.62774979	Eh
Potential Energy	-3036.84550426	Eh
Kinetic Energy	1516.12700662	Eh
Virial Ratio	2.00302843
Dispersion correction	-0.012699795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.08453	4.62324	-2.46129
y	-3.64284	3.49384	-0.14901
z	-0.61000	-0.30047	-0.91047
μ [Debye]			6.68117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71849763	Eh
Final Single Point Energy	-1520.73119743
CPCM Dielectric	-0.02217304	Eh
Nuclear Repulsion	1539.7214586	Eh
Dispersion correction	-0.012699795	Eh

Report data

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