Azinphos-ethyl_CONF276_gas

Title:	Azinphos-ethyl_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387525
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_CONF276_gas
S	1.328542	1.850990	-1.384038
S	3.619307	-0.539216	-1.284853
P	2.091317	0.184861	-0.388771
O	0.837802	-0.810274	-0.206770
O	2.275697	0.718795	1.099906
O	-0.743261	1.021175	2.019820
N	-1.114713	1.529202	-0.172301
N	-1.799729	1.428034	-1.325348
N	-2.738406	0.620721	-1.446361
C	0.009022	2.428187	-0.258564
C	-2.436263	-0.146029	0.839891
C	-1.361338	0.820747	1.002991
C	-3.080340	-0.210261	-0.393162
C	-2.802678	-1.007035	1.872354
C	-4.099225	-1.142542	-0.601392
C	0.377305	-1.612335	-1.301312
C	3.173405	0.089066	2.025563
C	-3.805699	-1.928531	1.658600
C	-4.452733	-1.995527	0.420614
C	-0.372054	-2.800835	-0.748872
C	2.699760	-1.277586	2.464623
H	-0.316758	3.375234	-0.686116
H	0.402914	2.601579	0.737511
H	-2.290128	-0.945214	2.822438
H	-4.586817	-1.176672	-1.566077
H	-0.264199	-1.002989	-1.943941
H	1.229455	-1.941746	-1.901606
H	4.168231	0.031584	1.576801
H	3.218629	0.775142	2.870137
H	-4.095548	-2.604460	2.451700
H	-5.237517	-2.723786	0.265617
H	-0.745325	-3.407194	-1.574338
H	0.278789	-3.426613	-0.138958
H	-1.226583	-2.499280	-0.144374
H	2.746210	-2.001524	1.650651
H	3.344674	-1.641453	3.265147
H	1.677391	-1.236221	2.839405

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	2.085274
S1	C10	1.827835
S2	P3	1.913636
P3	O5	1.592244
P3	O4	1.610813
O4	C16	1.432962
O5	C17	1.435019
O6	C12	1.206703
N7	N8	1.344990
N7	C12	1.394290
N7	C10	1.441664
N8	N9	1.243991
N9	C13	1.384441
C10	H22	1.088959
C10	H23	1.085072
C11	C14	1.393403
C11	C12	1.454896
C11	C13	1.392616
C13	C15	1.396651
C14	H24	1.081290
C14	C18	1.378730
C15	H25	1.081447
C15	C19	1.377334
C16	H26	1.093527
C16	H27	1.093172
C16	C20	1.509722
C17	H29	1.089060
C17	H28	1.092872
C17	C21	1.511572
C18	H30	1.081619
C18	C19	1.398482
C19	H31	1.081791
C20	H34	1.089299
C20	H32	1.090136
C20	H33	1.089582
C21	H35	1.090318
C21	H37	1.089684
C21	H36	1.090482

Total SCF energy

	Value	Units
Total Energy	-1994.74311714	Eh
Nuclear Repulsion	2344.58412052	Eh
Electronic Energy	-4339.32723766	Eh
One Electron Energy	-7405.24126757	Eh
Two Electron Energy	3065.91402990	Eh
Potential Energy	-3983.88047726	Eh
Kinetic Energy	1989.13736012	Eh
Virial Ratio	2.00281818
Dispersion correction	-0.023187120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.04554	1.55077	-1.49478
y	-16.45462	15.53599	-0.91863
z	10.23401	-9.18096	1.05305
μ [Debye]			5.20116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74311714	Eh
Final Single Point Energy	-1994.76630426
Nuclear Repulsion	2344.58412052	Eh
Dispersion correction	-0.023187120	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License