Azinphos-ethyl_CONF122_gas

Title:	Azinphos-ethyl_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387543
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_CONF122_gas
S	1.533103	0.363866	-1.988299
S	3.663828	-0.911242	0.222376
P	2.005342	0.022452	0.008934
O	0.720142	-0.696548	0.664218
O	1.867932	1.494710	0.607213
O	-1.565603	-0.495472	-2.536488
N	-0.957302	1.101454	-1.046346
N	-1.075824	1.775137	0.114581
N	-1.910898	1.429806	0.968101
C	0.133152	1.542595	-1.874166
C	-2.678977	-0.396072	-0.439067
C	-1.720799	0.013748	-1.451713
C	-2.725210	0.334339	0.746323
C	-3.524431	-1.488166	-0.628728
C	-3.624257	-0.026096	1.752802
C	0.641125	-2.117530	0.837005
C	2.090774	1.739746	2.005942
C	-4.404317	-1.841804	0.371151
C	-4.452507	-1.109442	1.562104
C	0.511895	-2.877297	-0.464541
C	3.416907	2.433087	2.207144
H	-0.196711	1.663948	-2.904962
H	0.478938	2.494344	-1.483385
H	-3.477488	-2.041912	-1.556433
H	-3.649288	0.556836	2.663295
H	1.518068	-2.460020	1.390683
H	-0.238425	-2.268140	1.462844
H	1.254889	2.355913	2.336109
H	2.055915	0.806824	2.573947
H	-5.064104	-2.687872	0.235248
H	-5.150508	-1.394979	2.337634
H	-0.341485	-2.546826	-1.054434
H	1.408068	-2.782974	-1.076572
H	0.376565	-3.936300	-0.241798
H	3.463294	3.368064	1.649897
H	3.555210	2.663684	3.263783
H	4.240965	1.796860	1.886794

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	1.833655
S1	P3	2.080508
S2	P3	1.915181
P3	O4	1.611861
P3	O5	1.595106
O4	C16	1.433628
O5	C17	1.437409
O6	C12	1.208357
N7	C10	1.438395
N7	N8	1.347460
N7	C12	1.389372
N8	N9	1.243020
N9	C13	1.382873
C10	H23	1.085405
C10	H22	1.089071
C11	C13	1.393121
C11	C12	1.453103
C11	C14	1.394071
C13	C15	1.396853
C14	H24	1.081423
C14	C18	1.378048
C15	H25	1.081404
C15	C19	1.376954
C16	H26	1.092194
C16	C20	1.512603
C16	H27	1.089939
C17	H29	1.092789
C17	C21	1.509911
C17	H28	1.089668
C18	H30	1.081490
C18	C19	1.398944
C19	H31	1.081750
C20	H33	1.089314
C20	H34	1.090604
C20	H32	1.088780
C21	H36	1.090316
C21	H35	1.089430
C21	H37	1.089257

Total SCF energy

	Value	Units
Total Energy	-1994.74228973	Eh
Nuclear Repulsion	2345.08736658	Eh
Electronic Energy	-4339.82965631	Eh
One Electron Energy	-7406.41789926	Eh
Two Electron Energy	3066.58824295	Eh
Potential Energy	-3983.88366868	Eh
Kinetic Energy	1989.14137894	Eh
Virial Ratio	2.00281574
Dispersion correction	-0.022635865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47825	-0.23989	-1.71814
y	-4.04646	3.94010	-0.10636
z	11.16342	-10.07715	1.08627
μ [Debye]			5.17385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74228973	Eh
Final Single Point Energy	-1994.7649256
Nuclear Repulsion	2345.08736658	Eh
Dispersion correction	-0.022635865	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License