Azinphos-ethyl_CONF326_gas

Title:	Azinphos-ethyl_CONF326_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387520
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_CONF326_gas
S	1.415356	0.939631	-1.800158
S	3.602260	-1.149064	-0.438582
P	2.011572	-0.133582	-0.120313
O	0.666736	-0.936186	0.211449
O	2.065567	0.910356	1.099044
O	-1.726180	0.586148	-2.497351
N	-0.975490	1.366996	-0.505934
N	-1.004593	1.476152	0.834844
N	-1.831714	0.836965	1.508222
C	0.127505	2.051846	-1.122997
C	-2.757232	-0.181722	-0.496139
C	-1.814204	0.584847	-1.293682
C	-2.721563	-0.021482	0.887346
C	-3.660116	-1.068540	-1.079911
C	-3.598021	-0.748361	1.696513
C	0.618310	-1.911747	1.263664
C	3.288462	1.516324	1.530658
C	-4.516999	-1.787800	-0.274728
C	-4.485866	-1.625552	1.114230
C	-0.340529	-3.004939	0.857222
C	3.796671	2.565994	0.568124
H	-0.210706	2.625808	-1.984346
H	0.552932	2.720895	-0.380979
H	-3.671660	-1.183094	-2.155138
H	-3.557292	-0.606844	2.767952
H	1.615862	-2.324559	1.437263
H	0.289991	-1.412739	2.177625
H	3.053732	1.956775	2.499137
H	4.043020	0.741007	1.682098
H	-5.219544	-2.480520	-0.717755
H	-5.165793	-2.193630	1.734947
H	-0.412993	-3.742779	1.656483
H	-1.341040	-2.614626	0.670887
H	0.004775	-3.513197	-0.042015
H	4.092136	2.128818	-0.384971
H	3.049198	3.337243	0.381433
H	4.674227	3.051308	0.996055

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	1.831428
S1	P3	2.080658
S2	P3	1.913841
P3	O5	1.606099
P3	O4	1.600882
O4	C16	1.435695
O5	C17	1.431419
O6	C12	1.206884
N7	N8	1.345529
N7	C12	1.391311
N7	C10	1.437492
N8	N9	1.243434
N9	C13	1.383564
C10	H22	1.088917
C10	H23	1.085912
C11	C12	1.453618
C11	C13	1.393191
C11	C14	1.393713
C13	C15	1.396883
C14	H24	1.081374
C14	C18	1.378370
C15	H25	1.081512
C15	C19	1.377239
C16	H26	1.093463
C16	H27	1.091846
C16	C20	1.509846
C17	C21	1.512136
C17	H28	1.089517
C17	H29	1.092432
C18	H30	1.081528
C18	C19	1.398749
C19	H31	1.081805
C20	H33	1.089994
C20	H32	1.090173
C20	H34	1.089123
C21	H37	1.090302
C21	H36	1.090135
C21	H35	1.089409

Total SCF energy

	Value	Units
Total Energy	-1994.74219221	Eh
Nuclear Repulsion	2335.70447888	Eh
Electronic Energy	-4330.44667109	Eh
One Electron Energy	-7387.64289893	Eh
Two Electron Energy	3057.19622784	Eh
Potential Energy	-3983.89274515	Eh
Kinetic Energy	1989.15055294	Eh
Virial Ratio	2.00281107
Dispersion correction	-0.022523185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.04821	-1.16936	-1.21757
y	-3.24170	3.30912	0.06742
z	10.45684	-9.22006	1.23678
μ [Debye]			4.41473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.74219221	Eh
Final Single Point Energy	-1994.7647154
Nuclear Repulsion	2335.70447888	Eh
Dispersion correction	-0.022523185	Eh

Report data

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