Azinphos-ethyl_CONF329_gas

Title:	Azinphos-ethyl_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387518
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF329_gas
S	1.298688	1.995192	-0.988872
S	3.340568	-0.482890	-1.777192
P	1.950331	0.061598	-0.579198
O	0.561049	-0.734364	-0.618698
O	2.302095	-0.008191	0.985100
O	-0.633886	0.381132	2.207973
N	-1.083602	1.534992	0.292280
N	-1.825999	1.806386	-0.796797
N	-2.824106	1.121970	-1.079494
C	0.118205	2.325693	0.368425
C	-2.470179	-0.286378	0.867743
C	-1.319552	0.528264	1.224049
C	-3.174224	0.042104	-0.287419
C	-2.847133	-1.385957	1.636155
C	-4.267079	-0.732791	-0.682132
C	0.531776	-2.147108	-0.354746
C	3.639436	0.137424	1.474160
C	-3.921551	-2.151726	1.236595
C	-4.630215	-1.824052	0.076378
C	-0.553180	-2.773350	-1.196248
C	4.139942	1.562577	1.398847
H	-0.130285	3.380450	0.260471
H	0.585927	2.165226	1.334342
H	-2.289870	-1.625058	2.531607
H	-4.801951	-0.460399	-1.581744
H	1.501179	-2.593708	-0.593626
H	0.344425	-2.290422	0.711092
H	3.596325	-0.206292	2.506965
H	4.303416	-0.529709	0.919692
H	-4.220932	-3.009720	1.823120
H	-5.471925	-2.432404	-0.226180
H	-1.531013	-2.345301	-0.976890
H	-0.349149	-2.645364	-2.258619
H	-0.603291	-3.842365	-0.987662
H	3.473353	2.250835	1.918347
H	5.119959	1.625868	1.872535
H	4.249168	1.896111	0.367289

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	C10	1.828941
S1	P3	2.081167
S2	P3	1.914266
P3	O4	1.601630
P3	O5	1.604879
O4	C16	1.437488
O5	C17	1.431385
O6	C12	1.208260
N7	C12	1.391893
N7	N8	1.345696
N7	C10	1.440606
N8	N9	1.242803
N9	C13	1.384224
C10	H23	1.085131
C10	H22	1.088997
C11	C12	1.454145
C11	C13	1.392113
C11	C14	1.393422
C13	C15	1.396636
C14	H24	1.081455
C14	C18	1.378559
C15	H25	1.081475
C15	C19	1.377699
C16	H27	1.091627
C16	H26	1.093736
C16	C20	1.509117
C17	C21	1.512362
C17	H28	1.089351
C17	H29	1.092415
C18	C19	1.398456
C18	H30	1.081570
C19	H31	1.081716
C20	H33	1.089331
C20	H34	1.090327
C20	H32	1.089725
C21	H36	1.090330
C21	H35	1.089918
C21	H37	1.089627

Total SCF energy

	Value	Units
Total Energy	-1994.74250268	Eh
Nuclear Repulsion	2332.39875469	Eh
Electronic Energy	-4327.14125737	Eh
One Electron Energy	-7380.98367253	Eh
Two Electron Energy	3053.84241517	Eh
Potential Energy	-3983.87994638	Eh
Kinetic Energy	1989.13744370	Eh
Virial Ratio	2.00281783
Dispersion correction	-0.022676763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03044	-3.03156	-1.00112
y	-10.73040	9.87827	-0.85213
z	8.21535	-6.94067	1.27468
μ [Debye]			4.65445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74250268	Eh
Final Single Point Energy	-1994.76517944
Nuclear Repulsion	2332.39875469	Eh
Dispersion correction	-0.022676763	Eh

Report data

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