Azinphos-ethyl_CONF338_octanol

Title:	Azinphos-ethyl_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387458
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_CONF338_octanol
S	1.514858	2.119319	-0.041390
S	3.352447	-0.190513	1.392316
P	1.834525	0.080286	0.245135
O	1.866013	-0.586809	-1.206877
O	0.416990	-0.424065	0.776153
O	-1.592675	2.632506	0.713567
N	-0.931845	1.336570	-1.021589
N	-1.013118	0.248406	-1.810664
N	-1.836509	-0.652169	-1.572654
C	0.196313	2.178487	-1.317686
C	-2.660981	0.535877	0.376025
C	-1.723764	1.603572	0.084087
C	-2.666208	-0.572035	-0.470664
C	-3.500082	0.571428	1.489367
C	-3.510827	-1.652629	-0.210682
C	3.031277	-0.520127	-2.053294
C	0.244212	-1.632089	1.545527
C	-4.325921	-0.503114	1.745791
C	-4.329252	-1.614877	0.896995
C	3.781293	-1.828178	-2.022124
C	0.381123	-2.882031	0.712265
H	0.591594	1.879741	-2.284160
H	-0.095530	3.226577	-1.367321
H	-3.494481	1.430036	2.147541
H	-3.500893	-2.504249	-0.878190
H	2.657132	-0.303299	-3.053538
H	3.677856	0.309827	-1.757267
H	0.952485	-1.632054	2.376940
H	-0.759206	-1.547098	1.960787
H	-4.974752	-0.488469	2.611208
H	-4.980069	-2.451533	1.113464
H	3.137991	-2.661894	-2.305334
H	4.605952	-1.786182	-2.734846
H	4.198661	-2.027241	-1.035374
H	1.403988	-3.040138	0.368527
H	0.105737	-3.741205	1.325190
H	-0.280702	-2.864580	-0.154128

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	P3	2.083732
S1	C10	1.836026
S2	P3	1.921833
P3	O5	1.595542
P3	O4	1.598232
O4	C16	1.441773
O5	C17	1.442605
O6	C12	1.213316
N7	C12	1.385982
N7	N8	1.346605
N7	C10	1.438485
N8	N9	1.243244
N9	C13	1.381739
C10	H22	1.086079
C10	H23	1.089095
C11	C14	1.394591
C11	C12	1.450371
C11	C13	1.394410
C13	C15	1.395942
C14	H24	1.081865
C14	C18	1.379277
C15	H25	1.082092
C15	C19	1.377749
C16	H26	1.089719
C16	H27	1.092941
C16	C20	1.508142
C17	H28	1.092199
C17	C21	1.508451
C17	H29	1.089271
C18	H30	1.081731
C18	C19	1.398743
C19	H31	1.081857
C20	H34	1.089724
C20	H33	1.090779
C20	H32	1.090471
C21	H36	1.090731
C21	H35	1.090599
C21	H37	1.090392

Solvation input


CPCM Dielectric	-0.02983556Eh
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	-1994.76619952	Eh
Nuclear Repulsion	2354.36433030	Eh
Electronic Energy	-4349.13052982	Eh
One Electron Energy	-7425.65621863	Eh
Two Electron Energy	3076.52568881	Eh
Potential Energy	-3983.85676926	Eh
Kinetic Energy	1989.09056974	Eh
Virial Ratio	2.00285338
Dispersion correction	-0.023139470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.53827	-3.26312	-1.72486
y	-17.54816	15.99160	-1.55655
z	-3.69142	2.78400	-0.90743
μ [Debye]			6.33995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76619952	Eh
Final Single Point Energy	-1994.78933899
CPCM Dielectric	-0.02983556	Eh
Nuclear Repulsion	2354.3643303	Eh
Dispersion correction	-0.023139470	Eh

Report data

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