Azinphos-methyl_CONF32_gas

Title:	Azinphos-methyl_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387392
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_CONF32_gas
S	-1.802807	-1.674524	0.937254
S	-0.690960	1.590908	0.742230
P	-2.126378	0.335563	0.504063
O	-3.386886	0.526096	1.478764
O	-2.738672	0.250182	-0.972887
O	0.275634	-0.280643	-2.233176
N	0.622532	-1.486647	-0.330957
N	1.347876	-1.857538	0.743333
N	2.445909	-1.330058	0.984592
C	2.250105	0.095845	-0.972631
C	-0.657302	-2.144405	-0.400913
C	0.971063	-0.525294	-1.273272
C	2.939197	-0.335855	0.157608
C	2.778141	1.101840	-1.778295
C	4.171265	0.233231	0.485242
C	3.993603	1.661757	-1.447973
C	4.689468	1.226245	-0.316090
C	-3.543703	1.663318	2.320000
C	-2.630202	1.322766	-1.905645
H	-1.105107	-1.951245	-1.370549
H	-0.520449	-3.217312	-0.276177
H	2.226841	1.430504	-2.648230
H	4.690783	-0.118969	1.365748
H	4.412943	2.444235	-2.065723
H	5.642946	1.673511	-0.068946
H	-2.618893	1.909044	2.841448
H	-4.312323	1.406599	3.044694
H	-3.866006	2.534676	1.749565
H	-2.852561	0.905364	-2.883734
H	-1.626708	1.744432	-1.914137
H	-3.352060	2.107602	-1.675554

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	1.823091
S1	P3	2.081538
S2	P3	1.921728
P3	O4	1.604751
P3	O5	1.601117
O4	C18	1.423216
O5	C19	1.425566
O6	C12	1.210327
N7	C12	1.390551
N7	N8	1.348252
N7	C11	1.440665
N8	N9	1.241820
N9	C13	1.384079
C10	C14	1.392818
C10	C13	1.392355
C10	C12	1.453323
C11	H21	1.088769
C11	H20	1.085373
C13	C15	1.396136
C14	C16	1.378393
C14	H22	1.081082
C15	C17	1.377223
C15	H23	1.081312
C16	C17	1.398234
C16	H24	1.081542
C17	H25	1.081780
C18	H28	1.090202
C18	H26	1.089754
C18	H27	1.087135
C19	H30	1.088519
C19	H31	1.090866
C19	H29	1.086428

Total SCF energy

	Value	Units
Total Energy	-1916.09685844	Eh
Nuclear Repulsion	1990.68141225	Eh
Electronic Energy	-3906.77827069	Eh
One Electron Energy	-6594.39717606	Eh
Two Electron Energy	2687.61890536	Eh
Potential Energy	-3827.01417594	Eh
Kinetic Energy	1910.91731750	Eh
Virial Ratio	2.00271050
Dispersion correction	-0.016480460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13034	1.27775	0.14741
y	9.46358	-8.70557	0.75802
z	-4.04055	3.55080	-0.48975
μ [Debye]			2.32429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09685844	Eh
Final Single Point Energy	-1916.1133389
Nuclear Repulsion	1990.68141225	Eh
Dispersion correction	-0.016480460	Eh

Report data

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