Azinphos-ethyl_CONF17_gas

Title:	Azinphos-ethyl_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387539
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_CONF17_gas
S	1.571588	1.539589	1.246259
S	0.635614	-0.348093	-1.477227
P	1.931994	-0.024773	-0.094096
O	2.228517	-1.225159	0.910865
O	3.389359	0.405073	-0.598849
O	-1.051741	-1.521077	1.530505
N	-1.054410	0.743748	1.286484
N	-1.520525	1.898358	0.769990
N	-2.445436	1.898255	-0.058412
C	0.097055	0.928234	2.130771
C	-2.587155	-0.526065	0.019764
C	-1.510826	-0.536718	0.995810
C	-3.005936	0.704473	-0.478621
C	-3.173160	-1.705765	-0.432389
C	-4.021110	0.762318	-1.434804
C	2.041312	-2.605955	0.561659
C	3.616212	1.055856	-1.855068
C	-4.174535	-1.642254	-1.377419
C	-4.596985	-0.407429	-1.878731
C	1.980653	-3.405109	1.839247
C	3.193474	2.507249	-1.834594
H	-0.112930	1.696132	2.873498
H	0.320276	-0.006524	2.634738
H	-2.831366	-2.653588	-0.040620
H	-4.329587	1.728448	-1.809993
H	1.120290	-2.717116	-0.012305
H	2.876091	-2.926809	-0.066167
H	4.688396	0.962708	-2.024987
H	3.097137	0.512974	-2.647869
H	-4.635635	-2.552367	-1.736405
H	-5.381673	-0.371778	-2.622409
H	1.123671	-3.107339	2.441120
H	1.872213	-4.462953	1.599027
H	2.887784	-3.287269	2.431163
H	2.114323	2.608586	-1.718644
H	3.682458	3.054869	-1.029149
H	3.469964	2.979040	-2.777766

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	2.091333
S1	C10	1.824928
S2	P3	1.923067
P3	O5	1.601080
P3	O4	1.593361
O4	C16	1.436519
O5	C17	1.432853
O6	C12	1.210628
N7	N8	1.348018
N7	C10	1.439697
N7	C12	1.390108
N8	N9	1.241656
N9	C13	1.384143
C10	H23	1.085165
C10	H22	1.088763
C11	C14	1.392672
C11	C12	1.453019
C11	C13	1.392117
C13	C15	1.395783
C14	H24	1.081053
C14	C18	1.378357
C15	H25	1.081357
C15	C19	1.377320
C16	H27	1.092689
C16	H26	1.090905
C16	C20	1.508164
C17	C21	1.511843
C17	H28	1.089554
C17	H29	1.092105
C18	C19	1.398060
C18	H30	1.081568
C19	H31	1.081695
C20	H34	1.089558
C20	H32	1.088731
C20	H33	1.090183
C21	H35	1.090083
C21	H36	1.089832
C21	H37	1.090232

Total SCF energy

	Value	Units
Total Energy	-1994.74343028	Eh
Nuclear Repulsion	2320.99865037	Eh
Electronic Energy	-4315.74208066	Eh
One Electron Energy	-7358.90517199	Eh
Two Electron Energy	3043.16309133	Eh
Potential Energy	-3983.89336554	Eh
Kinetic Energy	1989.14993526	Eh
Virial Ratio	2.00281200
Dispersion correction	-0.020696504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69536	-7.88434	-0.18898
y	-7.89182	7.33329	-0.55854
z	-4.00221	3.62825	-0.37396
μ [Debye]			1.77475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74343028	Eh
Final Single Point Energy	-1994.76412679
Nuclear Repulsion	2320.99865037	Eh
Dispersion correction	-0.020696504	Eh

Report data

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