Azinphos-ethyl_CONF11_gas

Title:	Azinphos-ethyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387544
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_CONF11_gas
S	0.989832	-1.797809	0.068360
S	2.808209	0.228659	-2.007975
P	2.202778	-0.118244	-0.215679
O	3.332527	-0.415243	0.881455
O	1.345300	1.030527	0.485653
O	-2.333476	-2.281591	0.197229
N	-1.259788	-0.665835	-0.978362
N	-1.088081	0.595800	-1.408766
N	-1.932923	1.475144	-1.159221
C	-0.177351	-1.557448	-1.306621
C	-3.296699	-0.110804	0.080637
C	-2.302666	-1.136714	-0.186665
C	-3.065361	1.166480	-0.426548
C	-4.448858	-0.380241	0.817256
C	-3.994227	2.185126	-0.199686
C	4.595105	-1.002930	0.542615
C	1.446943	2.405111	0.085355
C	-5.361209	0.629303	1.034671
C	-5.132390	1.911846	0.525251
C	4.493448	-2.480364	0.234993
C	2.743680	3.038897	0.534350
H	-0.572663	-2.543136	-1.539548
H	0.350443	-1.158748	-2.171992
H	-4.611319	-1.377049	1.203564
H	-3.798378	3.169288	-0.602731
H	5.031652	-0.464425	-0.301628
H	5.222825	-0.830905	1.416161
H	1.328391	2.476422	-0.997475
H	0.588783	2.890014	0.548564
H	-6.260316	0.431210	1.602190
H	-5.857695	2.694624	0.702354
H	3.928185	-2.663236	-0.678368
H	5.494814	-2.887435	0.091426
H	4.020608	-3.029059	1.049094
H	2.891970	2.927565	1.607866
H	3.598890	2.605272	0.016288
H	2.726827	4.104424	0.303321

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	2.091137
S1	C10	1.819523
S2	P3	1.923334
P3	O5	1.595873
P3	O4	1.602574
O4	C16	1.433280
O5	C17	1.435288
O6	C12	1.207919
N7	C12	1.391440
N7	C10	1.440277
N7	N8	1.344044
N8	N9	1.244699
N9	C13	1.383654
C10	H23	1.089218
C10	H22	1.087248
C11	C12	1.453287
C11	C14	1.393798
C11	C13	1.393631
C13	C15	1.397103
C14	H24	1.081320
C14	C18	1.377981
C15	C19	1.376819
C15	H25	1.081377
C16	C20	1.512540
C16	H27	1.089361
C16	H26	1.092386
C17	H29	1.089097
C17	H28	1.091632
C17	C21	1.511558
C18	H30	1.081532
C18	C19	1.398851
C19	H31	1.081746
C20	H34	1.089681
C20	H32	1.089584
C20	H33	1.090437
C21	H37	1.090416
C21	H35	1.089413
C21	H36	1.089864

Total SCF energy

	Value	Units
Total Energy	-1994.74615709	Eh
Nuclear Repulsion	2257.29047876	Eh
Electronic Energy	-4252.03663586	Eh
One Electron Energy	-7231.11728281	Eh
Two Electron Energy	2979.08064696	Eh
Potential Energy	-3983.89429853	Eh
Kinetic Energy	1989.14814143	Eh
Virial Ratio	2.00281428
Dispersion correction	-0.019056987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.83537	-11.49390	-0.65853
y	6.02464	-5.34524	0.67941
z	5.24064	-4.66227	0.57837
μ [Debye]			2.81871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74615709	Eh
Final Single Point Energy	-1994.76521408
Nuclear Repulsion	2257.29047876	Eh
Dispersion correction	-0.019056987	Eh

Report data

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