fenitrothion_CONF13_octanol

Title:	fenitrothion_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389799
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_CONF13_octanol
S	-2.289899	-0.710685	1.788694
P	-2.359017	-0.138083	-0.037742
O	-1.113220	-0.582562	-0.976489
O	-3.569188	-0.657972	-0.925338
O	-2.381779	1.426811	-0.317068
O	4.862971	-0.949210	0.550768
O	4.656068	1.167282	0.698583
N	4.213840	0.067663	0.462653
C	2.174210	0.987822	-0.614904
C	0.192046	-0.403812	-0.596016
C	2.821696	-0.048042	0.067048
C	0.838273	0.770742	-0.940364
C	0.851994	-1.417900	0.078897
C	2.181931	-1.236531	0.397385
C	2.804588	2.279075	-1.043303
C	-4.024162	-2.014452	-0.863866
C	-3.170534	2.320052	0.478393
H	0.300617	1.531966	-1.490922
H	0.344179	-2.335752	0.340585
H	2.712138	-2.020375	0.919343
H	2.953284	2.953540	-0.200568
H	3.770734	2.135186	-1.525707
H	2.152442	2.781512	-1.755347
H	-4.170241	-2.337652	0.167501
H	-3.316867	-2.682057	-1.357261
H	-4.976244	-2.048638	-1.387633
H	-2.983139	2.172376	1.542361
H	-4.232771	2.185920	0.273079
H	-2.874032	3.327904	0.199089

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	1.915338
P2	O5	1.589791
P2	O4	1.588277
P2	O3	1.621980
O3	C10	1.371288
O4	C16	1.432068
O5	C17	1.432750
O6	N8	1.209614
O7	N8	1.208466
N8	C11	1.451880
C9	C12	1.392040
C9	C15	1.499412
C9	C11	1.399039
C10	C12	1.384111
C10	C13	1.385429
C11	C14	1.389578
C12	H18	1.082428
C13	C14	1.379515
C13	H19	1.081115
C14	H20	1.080727
C15	H22	1.089429
C15	H23	1.088459
C15	H21	1.089594
C16	H24	1.090649
C16	H25	1.090597
C16	H26	1.087180
C17	H28	1.090180
C17	H27	1.090391
C17	H29	1.087056

Solvation input


CPCM Dielectric	-0.02247153Eh
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	-1520.71866994	Eh
Nuclear Repulsion	1537.76893368	Eh
Electronic Energy	-3058.48760362	Eh
One Electron Energy	-5146.14688465	Eh
Two Electron Energy	2087.65928103	Eh
Potential Energy	-3036.84294351	Eh
Kinetic Energy	1516.12427358	Eh
Virial Ratio	2.00303036
Dispersion correction	-0.012627775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.35460	4.87127	-2.48334
y	5.42944	-5.05972	0.36972
z	-4.27999	3.08670	-1.19329
μ [Debye]			7.06584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71866994	Eh
Final Single Point Energy	-1520.73129771
CPCM Dielectric	-0.02247153	Eh
Nuclear Repulsion	1537.76893368	Eh
Dispersion correction	-0.012627775	Eh

Report data

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