Azinphos-ethyl_CONF303_water

Title:	Azinphos-ethyl_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387421
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_CONF303_water
S	1.473397	2.010105	-1.311392
S	3.314647	-0.707607	-1.665828
P	1.749936	0.005797	-0.807955
O	0.344707	-0.640539	-1.191983
O	1.696654	-0.074371	0.789440
O	-0.644427	1.318738	2.200649
N	-0.937799	1.704886	-0.024838
N	-1.598083	1.545671	-1.188578
N	-2.485194	0.682864	-1.308061
C	0.196030	2.589475	-0.127983
C	-2.200939	-0.005040	0.999619
C	-1.206442	1.036150	1.158162
C	-2.790620	-0.158412	-0.253867
C	-2.528371	-0.869925	2.043227
C	-3.712356	-1.182887	-0.474122
C	0.162257	-2.049979	-1.452144
C	2.787497	0.395298	1.607331
C	-3.434623	-1.884212	1.817342
C	-4.023720	-2.040907	0.558621
C	0.123336	-2.870920	-0.188686
C	2.613882	-0.163800	2.994881
H	-0.112502	3.561616	-0.509889
H	0.632908	2.730733	0.854179
H	-2.065932	-0.752371	3.013621
H	-4.164669	-1.292301	-1.450548
H	-0.785061	-2.108850	-1.985044
H	0.949172	-2.394666	-2.125569
H	3.733938	0.067683	1.172696
H	2.777497	1.487088	1.617194
H	-3.690673	-2.565480	2.617076
H	-4.731178	-2.842379	0.395312
H	-0.647879	-2.518650	0.496778
H	-0.110314	-3.903070	-0.451093
H	1.081806	-2.872635	0.330242
H	2.644179	-1.252963	2.991532
H	3.428556	0.191901	3.624762
H	1.676834	0.159745	3.446129

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	P3	2.084988
S1	C10	1.835155
S2	P3	1.921773
P3	O4	1.593705
P3	O5	1.600293
O4	C16	1.444816
O5	C17	1.442038
O6	C12	1.217578
N7	C12	1.385231
N7	N8	1.347448
N7	C10	1.441771
N8	N9	1.243253
N9	C13	1.382879
C10	H23	1.084186
C10	H22	1.089083
C11	C12	1.448529
C11	C13	1.393727
C11	C14	1.394401
C13	C15	1.395585
C14	H24	1.081357
C14	C18	1.378802
C15	H25	1.081650
C15	C19	1.378297
C16	C20	1.507244
C16	H27	1.091579
C16	H26	1.088513
C17	H29	1.091880
C17	H28	1.091783
C17	C21	1.505997
C18	C19	1.398559
C18	H30	1.081324
C19	H31	1.081445
C20	H33	1.090313
C20	H34	1.089933
C20	H32	1.090288
C21	H35	1.089589
C21	H37	1.089204
C21	H36	1.089480

Solvation input


CPCM Dielectric	-0.03412270Eh
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	-1994.76007875	Eh
Nuclear Repulsion	2374.93026152	Eh
Electronic Energy	-4369.69034027	Eh
One Electron Energy	-7466.71848902	Eh
Two Electron Energy	3097.02814875	Eh
Potential Energy	-3983.84716546	Eh
Kinetic Energy	1989.08708670	Eh
Virial Ratio	2.00285206
Dispersion correction	-0.024128791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80455	-1.05115	-1.85570
y	-13.66694	12.47573	-1.19122
z	14.34161	-12.68302	1.65859
μ [Debye]			7.01349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76007875	Eh
Final Single Point Energy	-1994.78420754
CPCM Dielectric	-0.0341227	Eh
Nuclear Repulsion	2374.93026152	Eh
Dispersion correction	-0.024128791	Eh

Report data

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