Azinphos-methyl_CONF11_gas

Title:	Azinphos-methyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387394
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_CONF11_gas
S	-1.876509	-1.636814	0.940343
S	-0.599295	1.549542	0.683737
P	-2.115760	0.388101	0.486312
O	-3.362092	0.711042	1.444656
O	-2.803064	0.332748	-0.951494
O	0.229414	-0.399087	-2.249319
N	0.584363	-1.509529	-0.291886
N	1.301579	-1.808444	0.810067
N	2.391782	-1.255903	1.029480
C	2.201438	0.050903	-1.009731
C	-0.688891	-2.176387	-0.338460
C	0.927132	-0.592293	-1.279707
C	2.884929	-0.308796	0.148588
C	2.726560	1.012653	-1.869157
C	4.109216	0.289509	0.451313
C	3.934961	1.601087	-1.564034
C	4.625283	1.238561	-0.403508
C	-3.165362	1.082910	2.804587
C	-2.706217	1.432214	-1.856915
H	-1.120778	-2.046184	-1.325496
H	-0.551639	-3.238438	-0.142195
H	2.178596	1.285593	-2.760165
H	4.624813	-0.004913	1.355150
H	4.352411	2.349715	-2.223830
H	5.572609	1.708438	-0.175744
H	-2.869482	0.223207	3.408520
H	-4.117823	1.459950	3.168034
H	-2.406260	1.859936	2.899277
H	-1.666499	1.685313	-2.055934
H	-3.226959	2.308615	-1.469990
H	-3.183919	1.108027	-2.777415

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	2.088939
S1	C11	1.826722
S2	P3	1.920309
P3	O4	1.605010
P3	O5	1.594596
O4	C18	1.423517
O5	C19	1.427583
O6	C12	1.210077
N7	C12	1.390900
N7	N8	1.348351
N7	C11	1.438070
N8	N9	1.241767
N9	C13	1.384260
C10	C14	1.392598
C10	C13	1.392209
C10	C12	1.452737
C11	H21	1.088720
C11	H20	1.085228
C13	C15	1.395883
C14	C16	1.378255
C14	H22	1.081044
C15	C17	1.377586
C15	H23	1.081409
C16	C17	1.398138
C16	H24	1.081683
C17	H25	1.081706
C18	H28	1.090400
C18	H27	1.086938
C18	H26	1.091499
C19	H30	1.090395
C19	H29	1.088431
C19	H31	1.086562

Total SCF energy

	Value	Units
Total Energy	-1916.09762915	Eh
Nuclear Repulsion	1997.13357137	Eh
Electronic Energy	-3913.23120052	Eh
One Electron Energy	-6607.25995648	Eh
Two Electron Energy	2694.02875596	Eh
Potential Energy	-3827.01834613	Eh
Kinetic Energy	1910.92071698	Eh
Virial Ratio	2.00270912
Dispersion correction	-0.016491839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23584	0.50295	0.26711
y	7.54525	-7.04465	0.50059
z	-2.45384	2.15920	-0.29464
μ [Debye]			1.62506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1916.09762915	Eh
Final Single Point Energy	-1916.11412099
Nuclear Repulsion	1997.13357137	Eh
Dispersion correction	-0.016491839	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License