Azinphos-methyl_CONF37_water

Title:	Azinphos-methyl_CONF37_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387334
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_CONF37_water
S	-1.721481	0.719152	-1.284247
S	-2.999572	-2.164322	0.006047
P	-2.436589	-0.365981	0.366356
O	-3.529740	0.670432	0.907312
O	-1.311590	-0.304677	1.492832
O	1.309520	1.570256	-2.000542
N	0.726744	-0.448125	-1.157380
N	0.868825	-1.489616	-0.318125
N	1.833377	-1.548444	0.466104
C	2.682402	0.582586	-0.328660
C	-0.494463	-0.464967	-1.923548
C	1.554579	0.658289	-1.232892
C	2.772373	-0.534799	0.502099
C	3.645861	1.588736	-0.262722
C	3.830646	-0.652760	1.404873
C	4.688775	1.464137	0.629884
C	4.779813	0.343906	1.462862
C	-4.845585	0.719232	0.339758
C	-0.695594	0.912681	1.934324
H	-0.302059	-0.182916	-2.956186
H	-0.900460	-1.474504	-1.910680
H	3.573008	2.454542	-0.906448
H	3.890474	-1.522964	2.044497
H	5.442588	2.237233	0.688237
H	5.603249	0.261003	2.159040
H	-4.814587	1.004862	-0.712310
H	-5.395200	1.473312	0.895938
H	-5.348317	-0.242226	0.438912
H	-0.345133	1.514116	1.094756
H	0.156074	0.624205	2.544295
H	-1.386987	1.500552	2.536587

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	C11	1.821103
S1	P3	2.100805
S2	P3	1.918542
P3	O4	1.600551
P3	O5	1.593213
O4	C18	1.433857
O5	C19	1.433990
O6	C12	1.216973
N7	N8	1.345080
N7	C12	1.383895
N7	C11	1.441750
N8	N9	1.244523
N9	C13	1.382203
C10	C14	1.394611
C10	C12	1.447533
C10	C13	1.395279
C11	H20	1.087618
C11	H21	1.088193
C13	C15	1.396015
C14	C16	1.378383
C14	H22	1.081347
C15	C17	1.377543
C15	H23	1.081644
C16	C17	1.398949
C16	H24	1.081349
C17	H25	1.081473
C18	H27	1.086301
C18	H26	1.090593
C18	H28	1.089483
C19	H30	1.086564
C19	H29	1.090606
C19	H31	1.089191

Solvation input


CPCM Dielectric	-0.03655587Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1916.11803336	Eh
Nuclear Repulsion	1968.04265206	Eh
Electronic Energy	-3884.16068542	Eh
One Electron Energy	-6549.01327530	Eh
Two Electron Energy	2664.85258989	Eh
Potential Energy	-3826.97431340	Eh
Kinetic Energy	1910.85628005	Eh
Virial Ratio	2.00275361
Dispersion correction	-0.016444726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.09280	-1.52401	1.56878
y	7.95658	-6.04582	1.91076
z	5.29594	-4.53597	0.75997
μ [Debye]			6.57419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.11803336	Eh
Final Single Point Energy	-1916.13447808
CPCM Dielectric	-0.03655587	Eh
Nuclear Repulsion	1968.04265206	Eh
Dispersion correction	-0.016444726	Eh

Report data

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