Azinphos-methyl_CONF45_water

Title:	Azinphos-methyl_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387330
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF45_water
S	-1.907554	-1.739759	-0.590196
S	-3.659865	0.931613	-1.321183
P	-2.065834	0.337013	-0.434530
O	-0.674161	0.941581	-0.940506
O	-1.857408	0.696840	1.104753
O	0.614698	-0.461786	2.435836
N	0.650921	-1.430652	0.373371
N	1.195402	-1.644028	-0.839280
N	2.201866	-1.014280	-1.211572
C	2.276088	0.204419	0.883525
C	-0.570451	-2.168487	0.584753
C	1.125555	-0.552511	1.334731
C	2.771219	-0.055788	-0.393541
C	2.872548	1.178376	1.683421
C	3.869453	0.655330	-0.880071
C	3.954752	1.880694	1.195650
C	4.451397	1.619679	-0.085690
C	-0.390033	0.979124	-2.344455
C	-2.876684	0.389597	2.062684
H	-0.397411	-3.232824	0.429181
H	-0.905842	-2.025830	1.606417
H	2.487454	1.381817	2.673256
H	4.245743	0.442708	-1.871791
H	4.423594	2.639182	1.807545
H	5.301083	2.178545	-0.454577
H	-1.075459	1.651015	-2.860575
H	-0.453420	-0.012616	-2.792651
H	0.625375	1.353176	-2.445153
H	-2.461719	0.620494	3.040732
H	-3.151245	-0.666111	2.031297
H	-3.764625	0.999736	1.891322

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	2.088604
S1	C11	1.830890
S2	P3	1.918499
P3	O4	1.599459
P3	O5	1.594462
O4	C18	1.432903
O5	C19	1.432115
O6	C12	1.217226
N7	C12	1.385865
N7	N8	1.346295
N7	C11	1.442509
N8	N9	1.244248
N9	C13	1.382767
C10	C13	1.394188
C10	C12	1.449226
C10	C14	1.394342
C11	H20	1.089476
C11	H21	1.084728
C13	C15	1.395893
C14	C16	1.379252
C14	H22	1.081415
C15	C17	1.378285
C15	H23	1.081809
C16	H24	1.081449
C16	C17	1.398791
C17	H25	1.081839
C18	H26	1.089783
C18	H27	1.090159
C18	H28	1.086788
C19	H29	1.087238
C19	H31	1.090905
C19	H30	1.091278

Solvation input


CPCM Dielectric	-0.03358048Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1916.11699531	Eh
Nuclear Repulsion	2010.73900659	Eh
Electronic Energy	-3926.85600189	Eh
One Electron Energy	-6634.44130922	Eh
Two Electron Energy	2707.58530733	Eh
Potential Energy	-3826.95698592	Eh
Kinetic Energy	1910.83999062	Eh
Virial Ratio	2.00276162
Dispersion correction	-0.018066789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.62323	-4.34846	2.27477
y	4.68225	-4.53503	0.14722
z	3.50294	-2.85260	0.65034
μ [Debye]			6.02530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11699531	Eh
Final Single Point Energy	-1916.13506209
CPCM Dielectric	-0.03358048	Eh
Nuclear Repulsion	2010.73900659	Eh
Dispersion correction	-0.018066789	Eh

Report data

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