Diazinon_CONF8_gas

Title:	Diazinon_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/385232
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H21N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Diazinon_CONF8_gas
S	-1.787155	0.065764	-1.814090
P	-1.614403	0.612743	0.008777
O	-0.263925	1.462887	0.402448
O	-2.623620	1.718520	0.547530
O	-1.713665	-0.508606	1.133042
N	1.115544	-0.317006	0.019952
N	3.451299	-0.042091	0.004509
C	2.506018	-2.248569	-0.380296
C	2.360212	-0.773530	-0.116376
C	2.513092	-2.994524	0.956789
C	3.742888	-2.580234	-1.203706
C	0.973564	0.961198	0.274741
C	3.303326	1.256897	0.273652
C	2.051245	1.825802	0.417626
C	4.552580	2.070566	0.384178
C	-3.862334	2.011133	-0.105285
C	-1.551518	-1.908687	0.870111
C	-4.928542	0.982307	0.194817
C	-2.897104	-2.579868	0.724724
H	1.613807	-2.554430	-0.933778
H	3.382067	-2.712825	1.553418
H	2.554373	-4.072055	0.793298
H	1.617736	-2.778881	1.540737
H	4.655265	-2.305904	-0.676644
H	3.742174	-2.055530	-2.158993
H	3.777159	-3.650318	-1.411744
H	1.911666	2.876517	0.626759
H	4.380152	3.016720	0.894303
H	5.322887	1.513667	0.914823
H	4.942301	2.291032	-0.611366
H	-4.150780	2.991890	0.271451
H	-3.701506	2.095701	-1.182366
H	-0.939365	-2.059373	-0.019073
H	-1.001750	-2.304404	1.724436
H	-5.063245	0.849187	1.267671
H	-5.879037	1.308986	-0.228060
H	-4.685343	0.017315	-0.249476
H	-2.761534	-3.657300	0.624912
H	-3.530299	-2.399485	1.593025
H	-3.414061	-2.226235	-0.167139

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	P2	1.910988
P2	O3	1.643628
P2	O4	1.591074
P2	O5	1.590990
O3	C12	1.341410
O4	C16	1.430455
O5	C17	1.433754
N6	C9	1.332741
N6	C12	1.311061
N7	C13	1.334805
N7	C9	1.319124
C8	C10	1.531109
C8	H20	1.093588
C8	C11	1.522450
C8	C9	1.505541
C10	H22	1.090645
C10	H23	1.090486
C10	H21	1.091072
C11	H25	1.089903
C11	H26	1.090658
C11	H24	1.088799
C12	C14	1.389011
C13	C15	1.494961
C13	C14	1.382783
C14	H27	1.080380
C15	H28	1.088653
C15	H29	1.088620
C15	H30	1.091602
C16	H31	1.089502
C16	H32	1.092301
C16	C18	1.511735
C17	C19	1.510703
C17	H34	1.090279
C17	H33	1.089993
C18	H36	1.090406
C18	H35	1.089441
C18	H37	1.089840
C19	H39	1.089688
C19	H38	1.090505
C19	H40	1.089826

Total SCF energy

	Value	Units
Total Energy	-1544.87720620	Eh
Nuclear Repulsion	1891.83009940	Eh
Electronic Energy	-3436.70730560	Eh
One Electron Energy	-5880.89895808	Eh
Two Electron Energy	2444.19165248	Eh
Potential Energy	-3084.76898713	Eh
Kinetic Energy	1539.89178093	Eh
Virial Ratio	2.00323752
Dispersion correction	-0.019279951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60304	-4.72366	-0.12062
y	-15.04676	15.13764	0.09088
z	3.52026	-2.91140	0.60886
μ [Debye]			1.59450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1544.8772062	Eh
Final Single Point Energy	-1544.89648615
Nuclear Repulsion	1891.8300994	Eh
Dispersion correction	-0.019279951	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License