Azinphos-methyl_CONF73_gas

Title:	Azinphos-methyl_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387369
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_CONF73_gas
S	-1.702902	-0.549029	1.570916
S	-3.633684	1.547070	-0.127141
P	-2.189934	0.301704	-0.262570
O	-2.404822	-0.930407	-1.277309
O	-0.768872	0.850227	-0.754074
O	1.366869	-0.429718	2.557160
N	0.741179	-1.286326	0.554042
N	0.887754	-1.496996	-0.766930
N	1.830064	-0.980405	-1.392236
C	2.654693	0.094463	0.627519
C	-0.472754	-1.823805	1.103457
C	1.571510	-0.526011	1.371243
C	2.730865	-0.156222	-0.741094
C	3.582836	0.930844	1.245048
C	3.741976	0.435389	-1.501928
C	4.576194	1.512457	0.487291
C	4.653140	1.265014	-0.887208
C	-3.671146	-1.574033	-1.341127
C	-0.658417	1.573253	-1.978374
H	-0.887940	-2.511816	0.372919
H	-0.270704	-2.354036	2.032826
H	3.506703	1.114576	2.307967
H	3.785997	0.227769	-2.562388
H	5.300171	2.165068	0.955889
H	5.436715	1.728824	-1.471227
H	-3.595133	-2.340055	-2.108944
H	-4.459504	-0.867923	-1.603683
H	-3.925820	-2.044972	-0.388769
H	-0.714424	0.899186	-2.832791
H	0.314286	2.058432	-1.967305
H	-1.437981	2.332816	-2.056696

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	2.079091
S1	C11	1.832167
S2	P3	1.911463
P3	O5	1.600585
P3	O4	1.610581
O4	C18	1.421937
O5	C19	1.426141
O6	C12	1.207290
N7	C12	1.391167
N7	N8	1.345672
N7	C11	1.436793
N8	N9	1.243311
N9	C13	1.383729
C10	C12	1.453065
C10	C13	1.393466
C10	C14	1.393673
C11	H21	1.088897
C11	H20	1.086013
C13	C15	1.396860
C14	C16	1.378125
C14	H22	1.081365
C15	H23	1.081489
C15	C17	1.377090
C16	H24	1.081493
C16	C17	1.398712
C17	H25	1.081752
C18	H27	1.090429
C18	H28	1.092533
C18	H26	1.087249
C19	H30	1.087048
C19	H29	1.089739
C19	H31	1.091233

Total SCF energy

	Value	Units
Total Energy	-1916.09864046	Eh
Nuclear Repulsion	1984.06857135	Eh
Electronic Energy	-3900.16721181	Eh
One Electron Energy	-6580.56473746	Eh
Two Electron Energy	2680.39752566	Eh
Potential Energy	-3827.01850196	Eh
Kinetic Energy	1910.91986151	Eh
Virial Ratio	2.00271010
Dispersion correction	-0.016654906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.69238	-3.41946	1.27292
y	0.00129	-0.42147	-0.42018
z	-8.40014	7.38112	-1.01902
μ [Debye]			4.27995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09864046	Eh
Final Single Point Energy	-1916.11529536
Nuclear Repulsion	1984.06857135	Eh
Dispersion correction	-0.016654906	Eh

Report data

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