Azinphos-ethyl_CONF171_gas

Title:	Azinphos-ethyl_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387537
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_CONF171_gas
S	1.319022	1.731710	1.446086
S	0.679433	-0.040643	-1.423745
P	1.885206	0.301827	0.037079
O	2.248525	-0.937035	0.973442
O	3.310234	0.918526	-0.356296
O	-1.025844	-1.563749	1.409632
N	-1.225171	0.703410	1.313740
N	-1.774371	1.845038	0.853049
N	-2.671533	1.820038	-0.005067
C	-0.127143	0.930237	2.218196
C	-2.604651	-0.607369	-0.081671
C	-1.556461	-0.589456	0.925051
C	-3.116585	0.612673	-0.514866
C	-3.078199	-1.801020	-0.621167
C	-4.112281	0.645409	-1.492854
C	2.199374	-2.298161	0.517967
C	3.594912	1.475877	-1.646730
C	-4.060694	-1.762175	-1.587124
C	-4.576565	-0.537968	-2.022882
C	2.173354	-3.194447	1.730347
C	4.204839	0.441571	-2.563361
H	-0.436215	1.622354	2.999649
H	0.161548	-0.013859	2.668540
H	-2.665970	-2.739970	-0.278982
H	-4.495130	1.603897	-1.815342
H	1.309885	-2.447429	-0.095814
H	3.078215	-2.495419	-0.101454
H	2.687846	1.892955	-2.089207
H	4.287771	2.296541	-1.460832
H	-4.434022	-2.683237	-2.013702
H	-5.345934	-0.521478	-2.783165
H	2.161945	-4.236237	1.409563
H	3.050179	-3.046336	2.359897
H	1.277468	-3.015053	2.322405
H	3.492246	-0.352282	-2.784556
H	4.488940	0.909476	-3.506544
H	5.099643	0.000455	-2.124673

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	2.085769
S1	C10	1.824803
S2	P3	1.924885
P3	O5	1.601801
P3	O4	1.594853
O4	C16	1.436154
O5	C17	1.434190
O6	C12	1.210628
N7	N8	1.348025
N7	C10	1.440540
N7	C12	1.390084
N8	N9	1.241728
N9	C13	1.384087
C10	H23	1.085113
C10	H22	1.088678
C11	C14	1.392877
C11	C12	1.453448
C11	C13	1.392206
C13	C15	1.396045
C14	H24	1.081041
C14	C18	1.378361
C15	H25	1.081328
C15	C19	1.377269
C16	H27	1.093140
C16	H26	1.090962
C16	C20	1.507936
C17	H29	1.090000
C17	C21	1.510633
C17	H28	1.092020
C18	H30	1.081526
C18	C19	1.398103
C19	H31	1.081772
C20	H33	1.089538
C20	H34	1.088727
C20	H32	1.090119
C21	H37	1.089819
C21	H36	1.090524
C21	H35	1.089458

Total SCF energy

	Value	Units
Total Energy	-1994.74309110	Eh
Nuclear Repulsion	2308.37378794	Eh
Electronic Energy	-4303.11687905	Eh
One Electron Energy	-7333.63588715	Eh
Two Electron Energy	3030.51900810	Eh
Potential Energy	-3983.88517841	Eh
Kinetic Energy	1989.14208731	Eh
Virial Ratio	2.00281579
Dispersion correction	-0.020407093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.30547	-11.36727	-0.06180
y	-12.96374	12.22556	-0.73818
z	-6.65086	6.17358	-0.47727
μ [Debye]			2.23985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.7430911	Eh
Final Single Point Energy	-1994.7634982
Nuclear Repulsion	2308.37378794	Eh
Dispersion correction	-0.020407093	Eh

Report data

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