fenitrothion_CONF35_octanol

Title:	fenitrothion_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389779
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_CONF35_octanol
S	-2.063653	-1.245150	1.617152
P	-2.405438	-0.049190	0.166354
O	-1.213722	0.052592	-0.946374
O	-3.633950	-0.350065	-0.797270
O	-2.681609	1.439322	0.636255
O	4.530506	1.624143	0.720692
O	4.938489	-0.374891	0.107155
N	4.177758	0.543759	0.304304
C	2.194067	-0.922680	-0.025729
C	0.105012	0.163952	-0.596825
C	2.768793	0.355275	0.010733
C	0.838340	-0.980375	-0.334313
C	0.688444	1.419529	-0.543529
C	2.029517	1.507250	-0.235274
C	2.897784	-2.211992	0.277184
C	-3.717096	-1.581058	-1.525605
C	-3.151595	2.463810	-0.255210
H	0.346278	-1.943311	-0.370544
H	0.111918	2.311191	-0.751053
H	2.500762	2.478802	-0.198753
H	2.165255	-3.011707	0.370614
H	3.593472	-2.491438	-0.513173
H	3.459904	-2.169172	1.209553
H	-3.572738	-2.439664	-0.868443
H	-2.980247	-1.608777	-2.328489
H	-4.714593	-1.625172	-1.955153
H	-3.001645	3.410190	0.258151
H	-4.213155	2.333810	-0.461114
H	-2.596665	2.478928	-1.193463

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	1.911008
P2	O3	1.633619
P2	O4	1.590075
P2	O5	1.585164
O3	C10	1.368811
O4	C16	1.432735
O5	C17	1.437071
O6	N8	1.210388
O7	N8	1.208924
N8	C11	1.451514
C9	C15	1.499766
C9	C12	1.391599
C9	C11	1.401716
C10	C13	1.385535
C10	C12	1.384257
C11	C14	1.390717
C12	H18	1.081981
C13	H19	1.081901
C13	C14	1.378838
C14	H20	1.080425
C15	H23	1.089552
C15	H21	1.088518
C15	H22	1.089374
C16	H24	1.090828
C16	H25	1.090109
C16	H26	1.086949
C17	H27	1.087042
C17	H29	1.090181
C17	H28	1.089131

Solvation input


CPCM Dielectric	-0.02580088Eh
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	-1520.71791707	Eh
Nuclear Repulsion	1543.15859096	Eh
Electronic Energy	-3063.87650803	Eh
One Electron Energy	-5156.68924385	Eh
Two Electron Energy	2092.81273582	Eh
Potential Energy	-3036.82761597	Eh
Kinetic Energy	1516.10969890	Eh
Virial Ratio	2.00303950
Dispersion correction	-0.013305417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93276	3.60046	-2.33230
y	-2.19384	2.46952	0.27568
z	-6.99830	4.80058	-2.19772
μ [Debye]			8.17557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71791707	Eh
Final Single Point Energy	-1520.73122249
CPCM Dielectric	-0.02580088	Eh
Nuclear Repulsion	1543.15859096	Eh
Dispersion correction	-0.013305417	Eh

Report data

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