Azinphos-ethyl_CONF205_gas

Title:	Azinphos-ethyl_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387536
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H16N3O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
Azinphos-ethyl_CONF205_gas
S	1.459635	1.007050	1.260563
S	2.181948	1.421088	-2.058639
P	2.118659	0.218124	-0.576676
O	1.203432	-1.062224	-0.847703
O	3.495770	-0.431056	-0.066139
O	-1.477821	0.504709	2.470122
N	-1.101301	1.109036	0.316798
N	-1.364670	1.098134	-1.005171
N	-2.265835	0.376603	-1.466038
C	0.010381	1.946462	0.691128
C	-2.799760	-0.471129	0.750123
C	-1.767511	0.390526	1.302195
C	-3.003203	-0.440409	-0.628597
C	-3.564055	-1.312208	1.557863
C	-3.978591	-1.256390	-1.207462
C	1.031080	-2.128389	0.095041
C	4.766363	0.191790	-0.294859
C	-4.521513	-2.116463	0.978787
C	-4.727775	-2.087026	-0.404703
C	-0.053502	-3.044976	-0.418020
C	4.989072	1.407630	0.576202
H	0.278334	2.549914	-0.174410
H	-0.263287	2.590876	1.524767
H	-3.393365	-1.322360	2.625672
H	-4.121969	-1.216397	-2.278615
H	1.972980	-2.669910	0.206620
H	0.761521	-1.720194	1.073575
H	5.498933	-0.584168	-0.074903
H	4.856468	0.454027	-1.351230
H	-5.118879	-2.774297	1.595446
H	-5.483567	-2.722518	-0.846533
H	-1.008790	-2.528920	-0.505239
H	0.203265	-3.459269	-1.392068
H	-0.185153	-3.873602	0.277744
H	4.308886	2.217125	0.313884
H	4.859733	1.174614	1.632682
H	6.007408	1.770259	0.433296

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	1.818540
S1	P3	2.105271
S2	P3	1.909802
P3	O4	1.596993
P3	O5	1.605776
O4	C16	1.433590
O5	C17	1.433407
O6	C12	1.208723
N7	N8	1.347993
N7	C12	1.389640
N7	C10	1.441264
N8	N9	1.243022
N9	C13	1.382942
C10	H22	1.088627
C10	H23	1.088631
C11	C12	1.453537
C11	C13	1.393988
C11	C14	1.394276
C13	C15	1.397244
C14	H24	1.081413
C14	C18	1.377999
C15	H25	1.081446
C15	C19	1.376828
C16	C20	1.509861
C16	H26	1.092186
C16	H27	1.093990
C17	H29	1.092157
C17	H28	1.089564
C17	C21	1.512155
C18	H30	1.081601
C18	C19	1.399091
C19	H31	1.081797
C20	H33	1.089191
C20	H34	1.089973
C20	H32	1.089264
C21	H36	1.089576
C21	H35	1.089379
C21	H37	1.090381

Total SCF energy

	Value	Units
Total Energy	-1994.74290170	Eh
Nuclear Repulsion	2299.81369780	Eh
Electronic Energy	-4294.55659950	Eh
One Electron Energy	-7315.97278222	Eh
Two Electron Energy	3021.41618272	Eh
Potential Energy	-3983.88227510	Eh
Kinetic Energy	1989.13937340	Eh
Virial Ratio	2.00281706
Dispersion correction	-0.021074811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.08480	-6.57151	-0.48671
y	-11.04351	9.81500	-1.22851
z	3.81493	-3.08328	0.73165
μ [Debye]			3.83924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7429017	Eh
Final Single Point Energy	-1994.76397651
Nuclear Repulsion	2299.8136978	Eh
Dispersion correction	-0.021074811	Eh

Report data

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