Azinphos-ethyl_CONF21_octanol

Title:	Azinphos-ethyl_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387478
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_CONF21_octanol
S	1.656005	1.963605	-0.699069
S	3.764413	-0.313337	0.454603
P	2.032950	-0.053470	-0.341419
O	1.771688	-0.687416	-1.780282
O	0.779154	-0.589234	0.504021
O	-1.277647	2.721305	0.538388
N	-0.959973	1.189775	-1.097659
N	-1.219570	0.029773	-1.727313
N	-2.046247	-0.776518	-1.265447
C	0.111014	1.944637	-1.691045
C	-2.503701	0.684937	0.616182
C	-1.558732	1.637803	0.067591
C	-2.702904	-0.506941	-0.080233
C	-3.180676	0.920654	1.812504
C	-3.585609	-1.469860	0.413731
C	2.150194	-2.040666	-2.115763
C	0.822866	-0.824897	1.924556
C	-4.044421	-0.037560	2.298713
C	-4.246303	-1.231747	1.598603
C	1.292727	-3.086739	-1.446977
C	0.837705	0.444070	2.739795
H	0.304421	1.534799	-2.677737
H	-0.163349	2.993489	-1.795106
H	-3.023057	1.844357	2.353017
H	-3.731889	-2.388882	-0.138321
H	2.043076	-2.088840	-3.198044
H	3.206213	-2.184627	-1.877307
H	-0.071841	-1.409883	2.133200
H	1.689764	-1.445386	2.159356
H	-4.571496	0.133704	3.227603
H	-4.928008	-1.974116	1.991956
H	1.480140	-3.158132	-0.375655
H	0.230577	-2.900388	-1.607162
H	1.529319	-4.057962	-1.883734
H	0.789183	0.177815	3.796694
H	1.752607	1.017428	2.589053
H	-0.015721	1.084697	2.520359

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	1.836130
S1	P3	2.082929
S2	P3	1.923316
P3	O4	1.593886
P3	O5	1.604312
O4	C16	1.444680
O5	C17	1.440614
O6	C12	1.214346
N7	C10	1.438380
N7	C12	1.384575
N7	N8	1.345161
N8	N9	1.243712
N9	C13	1.381522
C10	H22	1.085788
C10	H23	1.089125
C11	C14	1.394648
C11	C12	1.449783
C11	C13	1.394722
C13	C15	1.396561
C14	H24	1.081770
C14	C18	1.378633
C15	C19	1.377366
C15	H25	1.082017
C16	H27	1.092137
C16	H26	1.088635
C16	C20	1.508905
C17	H29	1.091627
C17	C21	1.508347
C17	H28	1.089147
C18	H30	1.081654
C18	C19	1.398926
C19	H31	1.081924
C20	H33	1.090206
C20	H32	1.089932
C20	H34	1.090874
C21	H36	1.090187
C21	H35	1.091000
C21	H37	1.089445

Solvation input


CPCM Dielectric	-0.02826104Eh
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	-1994.76649018	Eh
Nuclear Repulsion	2360.97140349	Eh
Electronic Energy	-4355.73789367	Eh
One Electron Energy	-7438.77871753	Eh
Two Electron Energy	3083.04082387	Eh
Potential Energy	-3983.84693288	Eh
Kinetic Energy	1989.08044270	Eh
Virial Ratio	2.00285863
Dispersion correction	-0.023510534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.03589	2.56417	-2.47172
y	-13.01979	11.42196	-1.59783
z	7.31706	-6.83579	0.48127
μ [Debye]			7.58040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76649018	Eh
Final Single Point Energy	-1994.79000071
CPCM Dielectric	-0.02826104	Eh
Nuclear Repulsion	2360.97140349	Eh
Dispersion correction	-0.023510534	Eh

Report data

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