Azinphos-methyl_CONF49_gas

Title:	Azinphos-methyl_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387383
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H12N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Azinphos-methyl_CONF49_gas
S	-1.855050	-1.934063	-0.605894
S	-3.601442	0.766747	-1.452774
P	-2.091651	0.130156	-0.471173
O	-0.669353	0.758054	-0.903558
O	-2.035207	0.352462	1.107020
O	0.512410	-0.493182	2.497118
N	0.650163	-1.500319	0.451931
N	1.247987	-1.718070	-0.733715
N	2.218263	-1.031788	-1.099812
C	2.142227	0.261624	0.953251
C	-0.549958	-2.277920	0.634529
C	1.041681	-0.570649	1.413999
C	2.685752	-0.003357	-0.300361
C	2.633402	1.311301	1.726500
C	3.730333	0.783721	-0.790148
C	3.657410	2.091457	1.233418
C	4.204774	1.826928	-0.025745
C	-0.351534	0.886612	-2.285586
C	-2.062437	1.664850	1.662542
H	-0.331305	-3.337872	0.509485
H	-0.927875	-2.104723	1.636308
H	2.202545	1.501514	2.699888
H	4.142290	0.558046	-1.764315
H	4.041599	2.912821	1.822934
H	5.008510	2.446160	-0.400656
H	0.627878	1.355774	-2.339427
H	-1.086257	1.507569	-2.798921
H	-0.304075	-0.089997	-2.770933
H	-1.141139	2.203973	1.442266
H	-2.156007	1.543857	2.737764
H	-2.915455	2.229292	1.282869

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	2.082097
S1	C11	1.833072
S2	P3	1.910041
P3	O4	1.613736
P3	O5	1.594772
O4	C18	1.423916
O5	C19	1.425380
O6	C12	1.208005
N7	C12	1.393968
N7	N8	1.345573
N7	C11	1.441630
N8	N9	1.243562
N9	C13	1.383957
C10	C13	1.391825
C10	C12	1.454706
C10	C14	1.393194
C11	H20	1.089469
C11	H21	1.084610
C13	C15	1.396615
C14	C16	1.378537
C14	H22	1.081343
C15	C17	1.377566
C15	H23	1.081499
C16	H24	1.081559
C16	C17	1.398240
C17	H25	1.081664
C18	H27	1.090375
C18	H28	1.091595
C18	H26	1.087318
C19	H31	1.091048
C19	H29	1.089938
C19	H30	1.086047

Total SCF energy

	Value	Units
Total Energy	-1916.09713111	Eh
Nuclear Repulsion	2024.66894087	Eh
Electronic Energy	-3940.76607198	Eh
One Electron Energy	-6661.54515955	Eh
Two Electron Energy	2720.77908757	Eh
Potential Energy	-3827.00707612	Eh
Kinetic Energy	1910.90994501	Eh
Virial Ratio	2.00271451
Dispersion correction	-0.018655447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.87066	-7.06348	1.80718
y	9.98203	-9.05764	0.92438
z	2.57210	-2.08010	0.49200
μ [Debye]			5.30892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09713111	Eh
Final Single Point Energy	-1916.11578656
Nuclear Repulsion	2024.66894087	Eh
Dispersion correction	-0.018655447	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License