Azinphos-ethyl_CONF347_water

Title:	Azinphos-ethyl_CONF347_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387411
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_CONF347_water
S	1.351111	1.132782	1.499961
S	2.012391	1.718778	-1.801838
P	1.973599	0.433854	-0.377319
O	1.053395	-0.817731	-0.733046
O	3.349696	-0.247632	0.064334
O	-1.543491	0.265270	2.566697
N	-1.203397	1.211116	0.537087
N	-1.442123	1.355964	-0.780151
N	-2.262303	0.624236	-1.363710
C	-0.147506	2.058180	1.038163
C	-2.739189	-0.575203	0.691033
C	-1.809055	0.295484	1.379276
C	-2.925244	-0.374215	-0.676776
C	-3.407152	-1.609028	1.347145
C	-3.790462	-1.200521	-1.396209
C	0.866839	-1.953381	0.144653
C	4.572279	0.515796	0.181872
C	-4.254090	-2.425853	0.628807
C	-4.445900	-2.220134	-0.741654
C	-0.091246	-2.908035	-0.517902
C	5.463238	0.262988	-1.006123
H	0.087510	2.792229	0.271563
H	-0.464732	2.580825	1.938737
H	-3.256483	-1.768832	2.406053
H	-3.927512	-1.032716	-2.455983
H	1.828898	-2.435505	0.322737
H	0.475789	-1.610245	1.104594
H	4.349888	1.580068	0.285105
H	5.040131	0.184582	1.107561
H	-4.774563	-3.232499	1.126442
H	-5.114401	-2.868704	-1.291350
H	-0.245584	-3.762146	0.141282
H	-1.062461	-2.449282	-0.701368
H	0.303129	-3.282566	-1.462296
H	5.691268	-0.797314	-1.114180
H	5.007822	0.619838	-1.929471
H	6.404555	0.794945	-0.866320

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	1.820844
S1	P3	2.097659
S2	P3	1.918799
P3	O5	1.597850
P3	O4	1.593669
O4	C16	1.447363
O5	C17	1.446149
O6	C12	1.217130
N7	C10	1.443434
N7	N8	1.346509
N7	C12	1.383649
N8	N9	1.244453
N9	C13	1.381403
C10	H22	1.087077
C10	H23	1.088496
C11	C12	1.448076
C11	C13	1.394960
C11	C14	1.394794
C13	C15	1.396054
C14	H24	1.081446
C14	C18	1.378592
C15	H25	1.081694
C15	C19	1.377553
C16	H26	1.090741
C16	H27	1.091856
C16	C20	1.506078
C17	C21	1.506337
C17	H28	1.092149
C17	H29	1.088801
C18	H30	1.081300
C18	C19	1.399026
C19	H31	1.081528
C20	H34	1.089810
C20	H32	1.089885
C20	H33	1.089666
C21	H36	1.089641
C21	H37	1.090230
C21	H35	1.089915

Solvation input


CPCM Dielectric	-0.03664215Eh
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	-1994.76295755	Eh
Nuclear Repulsion	2310.30771943	Eh
Electronic Energy	-4305.07067699	Eh
One Electron Energy	-7337.63880288	Eh
Two Electron Energy	3032.56812589	Eh
Potential Energy	-3983.84853713	Eh
Kinetic Energy	1989.08557958	Eh
Virial Ratio	2.00285427
Dispersion correction	-0.021737562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70426	-8.38731	-0.68305
y	-14.25340	12.27749	-1.97591
z	-0.61112	1.64091	1.02980
μ [Debye]			5.92368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76295755	Eh
Final Single Point Energy	-1994.78469512
CPCM Dielectric	-0.03664215	Eh
Nuclear Repulsion	2310.30771943	Eh
Dispersion correction	-0.021737562	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License