Azinphos-methyl_CONF80_gas

Title:	Azinphos-methyl_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387366
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_CONF80_gas
S	-1.206228	-0.503471	-0.851710
S	-4.153335	0.602698	-1.729296
P	-3.058888	0.221995	-0.212838
O	-2.751469	1.386872	0.835494
O	-3.585849	-0.846464	0.861264
O	1.057423	1.533223	0.796927
N	1.063392	-0.726555	0.556662
N	1.657438	-1.910648	0.301378
N	2.879528	-1.975397	0.084210
C	3.109866	0.431811	0.331277
C	-0.359802	-0.820176	0.749765
C	1.680268	0.520281	0.578744
C	3.653558	-0.828505	0.090631
C	3.924177	1.563323	0.326862
C	5.021985	-0.963204	-0.154939
C	5.273349	1.422223	0.084839
C	5.821044	0.158003	-0.155107
C	-2.253701	2.638002	0.361984
C	-4.159118	-2.061017	0.391837
H	-0.582568	-1.825905	1.092334
H	-0.680888	-0.092177	1.489996
H	3.486601	2.534338	0.512852
H	5.424487	-1.949396	-0.340346
H	5.914260	2.293298	0.079510
H	6.881860	0.061994	-0.343410
H	-2.186181	3.289751	1.228623
H	-2.932914	3.073727	-0.371577
H	-1.262409	2.523327	-0.075069
H	-3.432814	-2.652291	-0.170690
H	-5.024481	-1.868714	-0.242922
H	-4.469809	-2.619198	1.271045

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	C11	1.838875
S1	P3	2.089691
S2	P3	1.908506
P3	O4	1.597011
P3	O5	1.604054
O4	C18	1.427344
O5	C19	1.422722
O6	C12	1.208963
N7	C11	1.439283
N7	N8	1.349124
N7	C12	1.391267
N8	N9	1.242923
N9	C13	1.383664
C10	C12	1.453553
C10	C14	1.394074
C10	C13	1.393524
C11	H21	1.086748
C11	H20	1.085573
C13	C15	1.396797
C14	C16	1.377951
C14	H22	1.081173
C15	C17	1.376808
C15	H23	1.081184
C16	C17	1.398498
C16	H24	1.081465
C17	H25	1.081668
C18	H28	1.089415
C18	H26	1.086462
C18	H27	1.090550
C19	H31	1.086785
C19	H29	1.092501
C19	H30	1.090299

Total SCF energy

	Value	Units
Total Energy	-1916.10202000	Eh
Nuclear Repulsion	1887.27816112	Eh
Electronic Energy	-3803.38018112	Eh
One Electron Energy	-6386.70964063	Eh
Two Electron Energy	2583.32945951	Eh
Potential Energy	-3827.00525210	Eh
Kinetic Energy	1910.90323211	Eh
Virial Ratio	2.00272059
Dispersion correction	-0.014262496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25491	-2.51723	1.73768
y	2.20013	-2.18162	0.01851
z	4.20751	-3.44208	0.76543
μ [Debye]			4.82658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.10202	Eh
Final Single Point Energy	-1916.11628249
Nuclear Repulsion	1887.27816112	Eh
Dispersion correction	-0.014262496	Eh

Report data

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