Azinphos-ethyl_CONF22_water

Title:	Azinphos-ethyl_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387429
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_CONF22_water
S	1.643952	1.956495	-0.669631
S	3.701994	-0.401784	0.406325
P	1.983603	-0.079256	-0.395000
O	1.726317	-0.651626	-1.861965
O	0.709687	-0.624906	0.411259
O	-1.221822	2.748519	0.665220
N	-1.001016	1.272409	-1.036579
N	-1.298212	0.132452	-1.688894
N	-2.117142	-0.677589	-1.218624
C	0.080096	2.014945	-1.629866
C	-2.463907	0.721532	0.732843
C	-1.535767	1.681125	0.171668
C	-2.713917	-0.441983	0.005271
C	-3.072574	0.920023	1.972222
C	-3.584333	-1.410764	0.508750
C	2.137000	-1.981608	-2.255487
C	0.723564	-0.920894	1.823110
C	-3.922446	-0.045536	2.468206
C	-4.178505	-1.209358	1.735185
C	1.364953	-3.079048	-1.565432
C	0.798002	0.307543	2.695232
H	0.241127	1.633258	-2.633092
H	-0.164295	3.073831	-1.695780
H	-2.873241	1.818932	2.539382
H	-3.775051	-2.306801	-0.066420
H	1.967584	-2.007311	-3.330063
H	3.209633	-2.085877	-2.081297
H	-0.206003	-1.461449	1.994261
H	1.552084	-1.598126	2.036428
H	-4.395296	0.095246	3.430534
H	-4.849147	-1.957318	2.136025
H	1.638062	-4.029992	-2.023935
H	1.599074	-3.151706	-0.503312
H	0.289031	-2.950427	-1.681932
H	0.738084	-0.008412	3.737388
H	1.737761	0.845248	2.568998
H	-0.025367	0.995663	2.511301

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	1.836059
S1	P3	2.082082
S2	P3	1.923282
P3	O4	1.595553
P3	O5	1.603325
O4	C16	1.446503
O5	C17	1.442610
O6	C12	1.217163
N7	C10	1.439497
N7	N8	1.346604
N7	C12	1.383065
N8	N9	1.244173
N9	C13	1.381872
C10	H22	1.085393
C10	H23	1.088720
C11	C14	1.394968
C11	C12	1.448164
C11	C13	1.394860
C13	C15	1.396299
C14	H24	1.081407
C14	C18	1.378618
C15	C19	1.377588
C15	H25	1.081701
C16	H27	1.091676
C16	H26	1.088153
C16	C20	1.508843
C17	H29	1.091143
C17	C21	1.508375
C17	H28	1.088847
C18	C19	1.399060
C18	H30	1.081426
C19	H31	1.081609
C20	H34	1.089827
C20	H33	1.090042
C20	H32	1.090462
C21	H36	1.090050
C21	H35	1.090645
C21	H37	1.088704

Solvation input


CPCM Dielectric	-0.03414705Eh
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	-1994.76033063	Eh
Nuclear Repulsion	2365.67048700	Eh
Electronic Energy	-4360.43081763	Eh
One Electron Energy	-7448.30406517	Eh
Two Electron Energy	3087.87324754	Eh
Potential Energy	-3983.83614274	Eh
Kinetic Energy	1989.07581211	Eh
Virial Ratio	2.00285787
Dispersion correction	-0.023783707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.65439	2.13749	-2.51690
y	-13.31996	11.60701	-1.71295
z	6.89728	-6.38199	0.51528
μ [Debye]			7.84856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76033063	Eh
Final Single Point Energy	-1994.78411433
CPCM Dielectric	-0.03414705	Eh
Nuclear Repulsion	2365.670487	Eh
Dispersion correction	-0.023783707	Eh

Report data

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