Azinphos-ethyl_CONF341_gas

Title:	Azinphos-ethyl_CONF341_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387515
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_CONF341_gas
S	1.278993	0.728182	1.315374
S	2.341328	1.715766	-1.768820
P	2.284002	0.295944	-0.491738
O	1.665910	-1.055150	-1.057110
O	3.670043	-0.217735	0.135765
O	-1.921183	0.712793	2.445515
N	-1.239809	0.957343	0.294401
N	-1.298754	0.700416	-1.026495
N	-2.207201	-0.007470	-1.495988
C	-0.098668	1.740680	0.691272
C	-3.160561	-0.348862	0.715710
C	-2.093083	0.463152	1.275339
C	-3.169206	-0.550889	-0.663399
C	-4.146576	-0.919535	1.519206
C	-4.171869	-1.328751	-1.247565
C	1.511377	-2.247117	-0.272592
C	4.685232	0.717950	0.527898
C	-5.134983	-1.681124	0.934779
C	-5.145994	-1.885131	-0.449269
C	0.047815	-2.573251	-0.096562
C	5.774507	0.784667	-0.515707
H	0.241974	2.320312	-0.166058
H	-0.376365	2.406781	1.503787
H	-4.122928	-0.753611	2.587540
H	-4.160377	-1.474534	-2.319142
H	2.027368	-3.038576	-0.817096
H	1.999226	-2.151339	0.700245
H	4.251263	1.707414	0.695594
H	5.070921	0.361912	1.483444
H	-5.908112	-2.124421	1.547637
H	-5.927711	-2.485609	-0.894854
H	-0.441681	-1.849881	0.553595
H	-0.473679	-2.596753	-1.052254
H	-0.054046	-3.553288	0.369852
H	5.384046	1.159642	-1.460609
H	6.562922	1.459948	-0.181951
H	6.220076	-0.194912	-0.685895

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	C10	1.820056
S1	P3	2.112469
S2	P3	1.910529
P3	O4	1.589698
P3	O5	1.605844
O4	C16	1.435317
O5	C17	1.435229
O6	C12	1.208794
N7	C10	1.439905
N7	N8	1.346942
N7	C12	1.390878
N8	N9	1.243705
N9	C13	1.383460
C10	H22	1.089507
C10	H23	1.086732
C11	C12	1.453293
C11	C13	1.393855
C11	C14	1.394094
C13	C15	1.397015
C14	H24	1.081401
C14	C18	1.377868
C15	C19	1.376864
C15	H25	1.081509
C16	H27	1.092512
C16	C20	1.509756
C16	H26	1.090476
C17	H29	1.090223
C17	H28	1.093385
C17	C21	1.509994
C18	C19	1.399046
C18	H30	1.081589
C19	H31	1.081758
C20	H34	1.090133
C20	H32	1.088841
C20	H33	1.088970
C21	H36	1.090411
C21	H35	1.088993
C21	H37	1.089528

Total SCF energy

	Value	Units
Total Energy	-1994.74350147	Eh
Nuclear Repulsion	2265.66702460	Eh
Electronic Energy	-4260.41052608	Eh
One Electron Energy	-7247.61677992	Eh
Two Electron Energy	2987.20625385	Eh
Potential Energy	-3983.88279780	Eh
Kinetic Energy	1989.13929632	Eh
Virial Ratio	2.00281740
Dispersion correction	-0.020295675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.37363	-8.03950	-0.66587
y	-10.34055	9.14166	-1.19889
z	2.44267	-1.72493	0.71774
μ [Debye]			3.93434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74350147	Eh
Final Single Point Energy	-1994.76379715
Nuclear Repulsion	2265.6670246	Eh
Dispersion correction	-0.020295675	Eh

Report data

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