Azinphos-ethyl_CONF22_octanol

Title:	Azinphos-ethyl_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387475
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF22_octanol
S	1.654684	1.965732	-0.651404
S	3.790063	-0.358932	0.332144
P	2.034209	-0.066342	-0.394793
O	1.723143	-0.638861	-1.849909
O	0.806171	-0.635924	0.466581
O	-1.251156	2.713128	0.682056
N	-0.979031	1.222968	-1.000085
N	-1.257348	0.080049	-1.652247
N	-2.086223	-0.728835	-1.198676
C	0.081867	1.988229	-1.598484
C	-2.503806	0.691916	0.723246
C	-1.553194	1.646329	0.186705
C	-2.728023	-0.479078	-0.001128
C	-3.167488	0.908568	1.930751
C	-3.623357	-1.439008	0.475639
C	2.094440	-1.973774	-2.257872
C	0.888262	-0.899694	1.881462
C	-4.045626	-0.045854	2.398380
C	-4.273409	-1.218323	1.669838
C	1.297621	-3.055597	-1.571327
C	0.905354	0.351602	2.723813
H	0.243949	1.610143	-2.603286
H	-0.187366	3.041735	-1.660179
H	-2.990047	1.815191	2.493708
H	-3.789236	-2.341446	-0.097968
H	1.914133	-1.985555	-3.331437
H	3.166193	-2.110149	-2.096690
H	0.007114	-1.501683	2.099226
H	1.769587	-1.511783	2.081899
H	-4.564028	0.111090	3.334837
H	-4.966427	-1.957841	2.048520
H	1.524817	-4.008206	-2.052133
H	1.551149	-3.156983	-0.515928
H	0.224407	-2.884976	-1.661339
H	0.890244	0.059760	3.775082
H	1.806257	0.943999	2.562577
H	0.035965	0.982718	2.543556

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	C10	1.836088
S1	P3	2.083078
S2	P3	1.922777
P3	O4	1.594335
P3	O5	1.604514
O4	C16	1.444399
O5	C17	1.441597
O6	C12	1.214356
N7	C10	1.438475
N7	C12	1.384691
N7	N8	1.345005
N8	N9	1.243806
N9	C13	1.381451
C10	H22	1.085747
C10	H23	1.089113
C11	C14	1.394805
C11	C12	1.449981
C11	C13	1.395069
C13	C15	1.396566
C14	H24	1.081837
C14	C18	1.378668
C15	C19	1.377454
C15	H25	1.082098
C16	H27	1.092352
C16	H26	1.088665
C16	C20	1.508842
C17	H29	1.091587
C17	C21	1.508506
C17	H28	1.089144
C18	H30	1.081815
C18	C19	1.399050
C19	H31	1.081925
C20	H34	1.090414
C20	H33	1.090148
C20	H32	1.090989
C21	H36	1.090210
C21	H35	1.091131
C21	H37	1.089329

Solvation input


CPCM Dielectric	-0.02835439Eh
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	-1994.76674256	Eh
Nuclear Repulsion	2357.48592803	Eh
Electronic Energy	-4352.25267058	Eh
One Electron Energy	-7431.83186764	Eh
Two Electron Energy	3079.57919706	Eh
Potential Energy	-3983.84098056	Eh
Kinetic Energy	1989.07423801	Eh
Virial Ratio	2.00286189
Dispersion correction	-0.023361139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.90515	2.40911	-2.49603
y	-13.08917	11.52388	-1.56529
z	6.89841	-6.41841	0.48000
μ [Debye]			7.58748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76674256	Eh
Final Single Point Energy	-1994.79010369
CPCM Dielectric	-0.02835439	Eh
Nuclear Repulsion	2357.48592803	Eh
Dispersion correction	-0.023361139	Eh

Report data

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