fenitrothion_CONF1_octanol

Title:	fenitrothion_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/389803
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_CONF1_octanol
S	-2.339128	-0.607229	1.787129
P	-2.367054	0.013923	-0.022244
O	-1.107012	0.921279	-0.490882
O	-2.371871	-1.068659	-1.186101
O	-3.558524	0.971978	-0.450103
O	4.964151	1.135832	0.588326
O	4.902109	-0.813779	-0.269369
N	4.362656	0.195869	0.119552
C	2.102621	-0.828107	-0.028608
C	0.215966	0.671191	-0.294191
C	2.922352	0.304828	-0.001475
C	0.735259	-0.608632	-0.175388
C	1.048322	1.781540	-0.249144
C	2.403156	1.591525	-0.098844
C	2.567831	-2.247615	0.106089
C	-3.327163	-2.136511	-1.195622
C	-4.107645	1.948509	0.443006
H	0.088656	-1.475166	-0.208007
H	0.639900	2.779228	-0.338697
H	3.054467	2.453247	-0.070372
H	3.039360	-2.604603	-0.809612
H	3.281544	-2.380681	0.918024
H	1.714121	-2.891891	0.309320
H	-3.076901	-2.769399	-2.043156
H	-4.340257	-1.753152	-1.320913
H	-3.269613	-2.723783	-0.278758
H	-4.427088	1.489988	1.380057
H	-4.971799	2.375791	-0.061266
H	-3.384236	2.738621	0.650371

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	1.913228
P2	O5	1.587619
P2	O3	1.621919
P2	O4	1.589519
O3	C10	1.360699
O4	C16	1.432823
O5	C17	1.432756
O6	N8	1.210403
O7	N8	1.208991
N8	C11	1.449481
C9	C15	1.499856
C9	C12	1.392621
C9	C11	1.398655
C10	C13	1.388424
C10	C12	1.386263
C11	C14	1.390911
C12	H18	1.081684
C13	C14	1.376325
C13	H19	1.081762
C14	H20	1.080547
C15	H22	1.089188
C15	H23	1.088676
C15	H21	1.090086
C16	H24	1.086965
C16	H25	1.090423
C16	H26	1.090339
C17	H29	1.091145
C17	H27	1.091032
C17	H28	1.087944

Solvation input


CPCM Dielectric	-0.02290828Eh
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	-1520.71864933	Eh
Nuclear Repulsion	1533.80421846	Eh
Electronic Energy	-3054.52286779	Eh
One Electron Energy	-5138.07991778	Eh
Two Electron Energy	2083.55704999	Eh
Potential Energy	-3036.84121592	Eh
Kinetic Energy	1516.12256660	Eh
Virial Ratio	2.00303147
Dispersion correction	-0.012591232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.72393	5.82215	-2.90178
y	-4.55613	4.57758	0.02145
z	-2.17274	1.33199	-0.84075
μ [Debye]			7.67928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1520.71864933	Eh
Final Single Point Energy	-1520.73124056
CPCM Dielectric	-0.02290828	Eh
Nuclear Repulsion	1533.80421846	Eh
Dispersion correction	-0.012591232	Eh

Report data

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