Azinphos-ethyl_CONF359_gas

Title:	Azinphos-ethyl_CONF359_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387510
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_CONF359_gas
S	1.630948	1.799431	-1.089464
S	3.850760	0.146322	0.717869
P	2.143490	0.025344	-0.132148
O	1.919051	-1.042156	-1.296864
O	0.906832	-0.337521	0.836604
O	-1.385656	2.629689	-0.226163
N	-0.891818	0.696214	-1.304156
N	-1.050311	-0.617458	-1.553510
N	-1.842424	-1.303590	-0.884087
C	0.158136	1.317717	-2.068184
C	-2.476846	0.628361	0.446065
C	-1.570850	1.442325	-0.347259
C	-2.564861	-0.728883	0.145548
C	-3.219911	1.169002	1.494747
C	-3.404986	-1.555817	0.895230
C	1.927444	-2.454864	-1.034527
C	0.765838	0.270877	2.126076
C	-4.040192	0.345493	2.235294
C	-4.131462	-1.017558	1.933912
C	1.661630	-3.168323	-2.336027
C	-0.069116	-0.630807	3.002244
H	0.443339	0.626285	-2.854871
H	-0.191045	2.252210	-2.505037
H	-3.139675	2.224942	1.714229
H	-3.462440	-2.606237	0.644667
H	2.897777	-2.734403	-0.615833
H	1.154632	-2.696190	-0.302128
H	1.752775	0.429808	2.567738
H	0.293279	1.249461	2.003210
H	-4.618677	0.753203	3.053125
H	-4.780400	-1.653153	2.521349
H	2.427865	-2.945299	-3.077442
H	1.660190	-4.245135	-2.166830
H	0.689510	-2.887246	-2.738860
H	0.411190	-1.598975	3.141851
H	-0.187904	-0.170585	3.983371
H	-1.064425	-0.793837	2.589685

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	2.080033
S1	C10	1.832789
S2	P3	1.911004
P3	O5	1.612289
P3	O4	1.595773
O4	C16	1.436884
O5	C17	1.432748
O6	C12	1.207806
N7	C12	1.390474
N7	N8	1.346489
N7	C10	1.439586
N8	N9	1.243522
N9	C13	1.382878
C10	H22	1.085493
C10	H23	1.089057
C11	C14	1.394336
C11	C12	1.453523
C11	C13	1.392899
C13	C15	1.397016
C14	C18	1.378201
C14	H24	1.081489
C15	C19	1.377080
C15	H25	1.081418
C16	H26	1.093157
C16	H27	1.091735
C16	C20	1.507841
C17	C21	1.509256
C17	H28	1.092872
C17	H29	1.093634
C18	H30	1.081536
C18	C19	1.398953
C19	H31	1.081750
C20	H32	1.089290
C20	H34	1.089172
C20	H33	1.090025
C21	H35	1.089740
C21	H37	1.089690
C21	H36	1.090195

Total SCF energy

	Value	Units
Total Energy	-1994.74451531	Eh
Nuclear Repulsion	2354.88543936	Eh
Electronic Energy	-4349.62995467	Eh
One Electron Energy	-7425.75531012	Eh
Two Electron Energy	3076.12535545	Eh
Potential Energy	-3983.87823436	Eh
Kinetic Energy	1989.13371905	Eh
Virial Ratio	2.00282072
Dispersion correction	-0.023552366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.54209	5.56717	-1.97492
y	-13.88461	12.88979	-0.99483
z	7.29399	-6.75468	0.53932
μ [Debye]			5.78551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74451531	Eh
Final Single Point Energy	-1994.76806768
Nuclear Repulsion	2354.88543936	Eh
Dispersion correction	-0.023552366	Eh

Report data

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