Azinphos-ethyl_CONF344_water

Title:	Azinphos-ethyl_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387413
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_CONF344_water
S	1.347769	1.801139	-1.497536
S	3.587437	-0.598909	-1.456369
P	2.067955	0.112214	-0.519556
O	0.830192	-0.886040	-0.325464
O	2.278400	0.631641	0.972016
O	-0.615324	1.050613	1.939058
N	-1.076639	1.507744	-0.243024
N	-1.773607	1.336265	-1.382570
N	-2.691616	0.499844	-1.454663
C	0.028660	2.421713	-0.392529
C	-2.331267	-0.166920	0.848884
C	-1.274409	0.819105	0.941868
C	-3.000446	-0.296385	-0.367035
C	-2.652971	-0.997347	1.921487
C	-4.000385	-1.258106	-0.518771
C	0.363523	-1.749418	-1.381439
C	2.621488	-0.287821	2.037837
C	-3.640609	-1.946997	1.764710
C	-4.312550	-2.076649	0.545049
C	-0.359636	-2.917605	-0.764721
C	3.024328	0.525004	3.238219
H	-0.317264	3.338386	-0.867385
H	0.432374	2.677020	0.580718
H	-2.130301	-0.897690	2.862904
H	-4.511384	-1.350600	-1.467576
H	-0.292402	-1.174905	-2.037213
H	1.213177	-2.093954	-1.974535
H	1.756246	-0.913346	2.260321
H	3.438108	-0.934624	1.709853
H	-3.896175	-2.598882	2.588719
H	-5.082226	-2.828568	0.435777
H	-0.739683	-3.555643	-1.562557
H	0.308837	-3.516780	-0.146804
H	-1.208462	-2.601697	-0.158461
H	3.261064	-0.150706	4.059881
H	3.907683	1.130163	3.035919
H	2.215598	1.178786	3.565410

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	2.080284
S1	C10	1.829262
S2	P3	1.921494
P3	O5	1.593386
P3	O4	1.601949
O4	C16	1.441626
O5	C17	1.448825
O6	C12	1.217529
N7	N8	1.346750
N7	C12	1.384668
N7	C10	1.442004
N8	N9	1.244001
N9	C13	1.382856
C10	H22	1.088780
C10	H23	1.084148
C11	C14	1.394123
C11	C12	1.448392
C11	C13	1.393923
C13	C15	1.395639
C14	H24	1.081379
C14	C18	1.379073
C15	H25	1.081622
C15	C19	1.378105
C16	H27	1.091961
C16	H26	1.091028
C16	C20	1.505975
C17	H29	1.092152
C17	H28	1.090607
C17	C21	1.504620
C18	H30	1.081323
C18	C19	1.398530
C19	H31	1.081538
C20	H34	1.089887
C20	H32	1.089986
C20	H33	1.089811
C21	H35	1.089842
C21	H36	1.089706
C21	H37	1.090197

Solvation input


CPCM Dielectric	-0.03441006Eh
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	-1994.76442684	Eh
Nuclear Repulsion	2340.11928908	Eh
Electronic Energy	-4334.88371592	Eh
One Electron Energy	-7396.87346329	Eh
Two Electron Energy	3061.98974737	Eh
Potential Energy	-3983.84316582	Eh
Kinetic Energy	1989.07873899	Eh
Virial Ratio	2.00285845
Dispersion correction	-0.023068651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37608	0.68507	-2.69101
y	-13.18406	11.70222	-1.48184
z	12.86445	-11.43433	1.43012
μ [Debye]			8.61314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76442684	Eh
Final Single Point Energy	-1994.78749549
CPCM Dielectric	-0.03441006	Eh
Nuclear Repulsion	2340.11928908	Eh
Dispersion correction	-0.023068651	Eh

Report data

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