Azinphos-ethyl_CONF280_gas

Title:	Azinphos-ethyl_CONF280_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387524
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_CONF280_gas
S	1.563569	1.739463	-1.318724
S	3.899617	0.422437	0.633828
P	2.213813	0.096504	-0.210456
O	2.110817	-1.080975	-1.277710
O	0.990975	-0.263601	0.774815
O	-1.083091	-1.372720	-1.550223
N	-1.046616	0.887457	-1.235823
N	-1.511004	2.028119	-0.694649
N	-2.405121	2.012664	0.169836
C	0.059275	1.102199	-2.137246
C	-2.518024	-0.413018	0.075401
C	-1.499482	-0.402683	-0.963874
C	-2.926853	0.807593	0.607309
C	-3.062288	-1.605252	0.549728
C	-3.885437	0.842241	1.622477
C	2.702540	-2.370707	-1.058972
C	0.733047	0.530014	1.938971
C	-4.003158	-1.564461	1.556479
C	-4.413505	-0.339651	2.092616
C	1.872277	-3.243246	-0.144384
C	-0.111450	-0.275711	2.896744
H	0.271317	0.178752	-2.666106
H	-0.206812	1.874527	-2.857506
H	-2.733748	-2.544781	0.127364
H	-4.189041	1.800797	2.020712
H	2.775047	-2.811779	-2.052109
H	3.716838	-2.241076	-0.671992
H	1.678809	0.815505	2.407305
H	0.221793	1.448944	1.638196
H	-4.427782	-2.484183	1.935273
H	-5.152516	-0.321696	2.882429
H	0.838743	-3.292002	-0.484431
H	2.282960	-4.253606	-0.143929
H	1.881683	-2.882048	0.883104
H	-0.335347	0.327806	3.776421
H	-1.058072	-0.578215	2.450799
H	0.415165	-1.170103	3.227869

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	2.085759
S1	C10	1.827289
S2	P3	1.913370
P3	O5	1.611139
P3	O4	1.592513
O4	C16	1.435755
O5	C17	1.432345
O6	C12	1.207542
N7	N8	1.345227
N7	C12	1.394097
N7	C10	1.442800
N8	N9	1.243792
N9	C13	1.384118
C10	H22	1.085085
C10	H23	1.089067
C11	C14	1.393783
C11	C12	1.455207
C11	C13	1.392824
C13	C15	1.396657
C14	C18	1.378567
C14	H24	1.081224
C15	H25	1.081479
C15	C19	1.377227
C16	H26	1.089093
C16	H27	1.093324
C16	C20	1.512327
C17	C21	1.509867
C17	H28	1.093301
C17	H29	1.093745
C18	C19	1.398566
C18	H30	1.081517
C19	H31	1.081788
C20	H32	1.089129
C20	H34	1.089167
C20	H33	1.090637
C21	H37	1.089451
C21	H35	1.090043
C21	H36	1.089251

Total SCF energy

	Value	Units
Total Energy	-1994.74367344	Eh
Nuclear Repulsion	2341.68729428	Eh
Electronic Energy	-4336.43096772	Eh
One Electron Energy	-7399.39394161	Eh
Two Electron Energy	3062.96297389	Eh
Potential Energy	-3983.86845093	Eh
Kinetic Energy	1989.12477749	Eh
Virial Ratio	2.00282481
Dispersion correction	-0.023309551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80901	4.03776	-1.77125
y	-15.22912	14.16816	-1.06095
z	11.41673	-10.79663	0.62010
μ [Debye]			5.47962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74367344	Eh
Final Single Point Energy	-1994.76698299
Nuclear Repulsion	2341.68729428	Eh
Dispersion correction	-0.023309551	Eh

Report data

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