Azinphos-ethyl_CONF393_gas

Title:	Azinphos-ethyl_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387505
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_CONF393_gas
S	1.528069	1.629194	-1.360761
S	3.396899	1.017990	1.302137
P	1.938003	0.368759	0.249511
O	2.085904	-1.101097	-0.375630
O	0.508133	0.242271	0.954249
O	-0.906774	-1.663177	-1.424851
N	-1.016702	0.614603	-1.472144
N	-1.568678	1.796093	-1.137136
N	-2.518208	1.855641	-0.338500
C	0.186358	0.756701	-2.250525
C	-2.510993	-0.559608	-0.070948
C	-1.419744	-0.642966	-1.029922
C	-3.010707	0.700933	0.244915
C	-3.034036	-1.697814	0.539345
C	-4.042346	0.829652	1.177183
C	3.266610	-1.479984	-1.087162
C	0.365483	-0.187721	2.316631
C	-4.049483	-1.563598	1.462474
C	-4.552334	-0.298509	1.781121
C	3.144163	-2.940433	-1.448250
C	0.691548	-1.651393	2.509322
H	0.508460	-0.225967	-2.579071
H	-0.008007	1.380862	-3.121768
H	-2.636128	-2.669612	0.281132
H	-4.417368	1.817729	1.406396
H	3.364430	-0.861689	-1.985110
H	4.145330	-1.297374	-0.463359
H	0.989113	0.440819	2.956452
H	-0.678425	0.012352	2.556586
H	-4.462132	-2.440882	1.941927
H	-5.349775	-0.206353	2.506206
H	4.012243	-3.248927	-2.030464
H	3.097952	-3.564325	-0.556496
H	2.250183	-3.126642	-2.042111
H	0.425244	-1.947140	3.524535
H	0.133594	-2.277108	1.813568
H	1.754400	-1.849620	2.376625

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	1.831151
S1	P3	2.085598
S2	P3	1.912564
P3	O4	1.604105
P3	O5	1.599119
O4	C16	1.429650
O5	C17	1.435732
O6	C12	1.208279
N7	C10	1.439938
N7	N8	1.346412
N7	C12	1.392653
N8	N9	1.242165
N9	C13	1.384297
C10	H22	1.085048
C10	H23	1.089229
C11	C14	1.393393
C11	C12	1.455130
C11	C13	1.392281
C13	C15	1.396414
C14	C18	1.378881
C14	H24	1.081386
C15	H25	1.081423
C15	C19	1.377525
C16	C20	1.509400
C16	H27	1.092989
C16	H26	1.094609
C17	H28	1.092405
C17	C21	1.511881
C17	H29	1.089657
C18	C19	1.398158
C18	H30	1.081564
C19	H31	1.081736
C20	H33	1.089313
C20	H34	1.089286
C20	H32	1.089819
C21	H37	1.089292
C21	H35	1.090432
C21	H36	1.089452

Total SCF energy

	Value	Units
Total Energy	-1994.74223484	Eh
Nuclear Repulsion	2337.22157212	Eh
Electronic Energy	-4331.96380697	Eh
One Electron Energy	-7390.61170253	Eh
Two Electron Energy	3058.64789556	Eh
Potential Energy	-3983.88040743	Eh
Kinetic Energy	1989.13817258	Eh
Virial Ratio	2.00281733
Dispersion correction	-0.022353184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18776	-2.38282	-1.19506
y	-18.85753	17.50871	-1.34882
z	5.62402	-5.41995	0.20407
μ [Debye]			4.60979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74223484	Eh
Final Single Point Energy	-1994.76458803
Nuclear Repulsion	2337.22157212	Eh
Dispersion correction	-0.022353184	Eh

Report data

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