Azinphos-ethyl_CONF326_water

Title:	Azinphos-ethyl_CONF326_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387419
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF326_water
S	1.480971	0.960829	-1.816640
S	3.573805	-1.184720	-0.447095
P	1.978425	-0.159086	-0.136326
O	0.621600	-0.964460	0.105614
O	1.995340	0.827490	1.121060
O	-1.629282	0.468057	-2.492633
N	-0.930724	1.418241	-0.560350
N	-0.961794	1.597210	0.774887
N	-1.771562	0.973776	1.483610
C	0.168158	2.086129	-1.206982
C	-2.676977	-0.168518	-0.455808
C	-1.740268	0.562196	-1.284964
C	-2.639937	0.058510	0.919756
C	-3.563748	-1.103800	-0.988875
C	-3.486538	-0.651899	1.772059
C	0.490807	-1.931984	1.174609
C	3.192846	1.485102	1.583863
C	-4.396788	-1.803188	-0.141209
C	-4.355526	-1.578844	1.239009
C	-0.387738	-3.057121	0.693207
C	3.681761	2.552823	0.637230
H	-0.168983	2.621918	-2.092832
H	0.584207	2.803984	-0.506549
H	-3.593003	-1.280387	-2.055419
H	-3.446268	-0.465914	2.836906
H	1.475224	-2.307509	1.462284
H	0.054439	-1.426394	2.036440
H	2.914732	1.915019	2.544219
H	3.964897	0.734242	1.760620
H	-5.086675	-2.531589	-0.544732
H	-5.012395	-2.137165	1.892178
H	-0.518848	-3.776799	1.501179
H	-1.376736	-2.702294	0.399971
H	0.061752	-3.578681	-0.151782
H	4.056044	2.134842	-0.297019
H	2.900107	3.278048	0.409877
H	4.505033	3.087623	1.111164

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	1.833429
S1	P3	2.079694
S2	P3	1.921910
P3	O5	1.598323
P3	O4	1.596288
O4	C16	1.447743
O5	C17	1.442450
O6	C12	1.216406
N7	N8	1.347536
N7	C12	1.383199
N7	C10	1.439357
N8	N9	1.243657
N9	C13	1.381926
C10	H22	1.088790
C10	H23	1.085826
C11	C12	1.448746
C11	C13	1.394665
C11	C14	1.394731
C13	C15	1.395648
C14	H24	1.081460
C14	C18	1.378999
C15	H25	1.081717
C15	C19	1.377864
C16	H26	1.092178
C16	H27	1.090317
C16	C20	1.506493
C17	C21	1.508370
C17	H28	1.088329
C17	H29	1.091374
C18	H30	1.081362
C18	C19	1.398940
C19	H31	1.081586
C20	H33	1.090874
C20	H32	1.089929
C20	H34	1.089987
C21	H37	1.090138
C21	H36	1.090240
C21	H35	1.089778

Solvation input


CPCM Dielectric	-0.03668936Eh
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	-1994.76200692	Eh
Nuclear Repulsion	2347.18801092	Eh
Electronic Energy	-4341.95001784	Eh
One Electron Energy	-7411.37935700	Eh
Two Electron Energy	3069.42933916	Eh
Potential Energy	-3983.85583380	Eh
Kinetic Energy	1989.09382688	Eh
Virial Ratio	2.00284963
Dispersion correction	-0.023101370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70358	-1.21718	-1.92076
y	-3.34402	3.57913	0.23511
z	10.48226	-8.36700	2.11526
μ [Debye]			7.28701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76200692	Eh
Final Single Point Energy	-1994.78510829
CPCM Dielectric	-0.03668936	Eh
Nuclear Repulsion	2347.18801092	Eh
Dispersion correction	-0.023101370	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License