Azinphos-ethyl_CONF56_gas

Title:	Azinphos-ethyl_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387498
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_CONF56_gas
S	1.111664	1.555043	0.548241
S	2.951140	-0.160138	-1.775680
P	2.359225	-0.048369	0.052153
O	1.548396	-1.292625	0.630610
O	3.510162	0.145840	1.152918
O	-2.200329	2.368366	0.496545
N	-1.165945	0.748339	-0.709226
N	-1.059853	-0.491828	-1.215505
N	-1.983009	-1.315387	-1.082229
C	0.004954	1.565536	-0.895414
C	-3.307922	0.289512	0.174502
C	-2.225373	1.249958	0.040324
C	-3.135268	-0.968448	-0.399518
C	-4.482991	0.598586	0.858103
C	-4.144698	-1.928280	-0.291966
C	1.960083	-2.640295	0.337126
C	4.769091	0.759315	0.849120
C	-5.474850	-0.352861	0.958186
C	-5.303837	-1.616372	0.383011
C	1.022402	-3.276035	-0.659427
C	4.662562	2.253743	0.646264
H	0.545719	1.211769	-1.772583
H	-0.293046	2.600404	-1.040608
H	-4.599183	1.579288	1.298327
H	-3.991820	-2.898907	-0.743532
H	2.986219	-2.658550	-0.038735
H	1.947685	-3.167895	1.291299
H	5.402888	0.526907	1.704483
H	5.201083	0.283169	-0.034116
H	-6.391829	-0.123618	1.484295
H	-6.090208	-2.354211	0.470139
H	1.057323	-2.755299	-1.614672
H	1.317748	-4.313276	-0.822953
H	-0.006740	-3.267840	-0.304278
H	4.195691	2.743089	1.500686
H	5.662201	2.671356	0.522023
H	4.089121	2.496553	-0.247880

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	2.091278
S1	C10	1.819081
S2	P3	1.924533
P3	O5	1.604387
P3	O4	1.593810
O4	C16	1.439386
O5	C17	1.433020
O6	C12	1.208140
N7	C12	1.391343
N7	C10	1.439959
N7	N8	1.343722
N8	N9	1.244278
N9	C13	1.383532
C10	H22	1.089497
C10	H23	1.086663
C11	C14	1.394139
C11	C12	1.453400
C11	C13	1.393475
C13	C15	1.397066
C14	H24	1.081237
C14	C18	1.378061
C15	C19	1.377129
C15	H25	1.081388
C16	H26	1.092959
C16	H27	1.090395
C16	C20	1.508817
C17	C21	1.511891
C17	H28	1.089660
C17	H29	1.092446
C18	H30	1.081755
C18	C19	1.398761
C19	H31	1.081840
C20	H33	1.090797
C20	H32	1.088521
C20	H34	1.088729
C21	H35	1.089709
C21	H37	1.089626
C21	H36	1.090465

Total SCF energy

	Value	Units
Total Energy	-1994.74599496	Eh
Nuclear Repulsion	2247.13404301	Eh
Electronic Energy	-4241.88003797	Eh
One Electron Energy	-7210.84361788	Eh
Two Electron Energy	2968.96357990	Eh
Potential Energy	-3983.88804230	Eh
Kinetic Energy	1989.14204734	Eh
Virial Ratio	2.00281727
Dispersion correction	-0.018958989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.60531	-8.27489	-0.66958
y	-6.61005	5.94042	-0.66963
z	2.27891	-1.77756	0.50135
μ [Debye]			2.72351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74599496	Eh
Final Single Point Energy	-1994.76495395
Nuclear Repulsion	2247.13404301	Eh
Dispersion correction	-0.018958989	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License