Azinphos-ethyl_CONF275_water

Title:	Azinphos-ethyl_CONF275_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387426
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_CONF275_water
S	1.571534	1.718114	-1.364204
S	3.869521	0.403764	0.597824
P	2.168677	0.071158	-0.234802
O	2.068427	-1.133744	-1.269830
O	0.956587	-0.263505	0.759319
O	-1.034795	-1.320436	-1.534148
N	-1.064176	0.939898	-1.276116
N	-1.524775	2.078877	-0.724884
N	-2.398679	2.055767	0.160360
C	0.034343	1.159521	-2.184489
C	-2.489294	-0.367422	0.077758
C	-1.483192	-0.342900	-0.963989
C	-2.900379	0.850708	0.617589
C	-3.009068	-1.565006	0.567977
C	-3.834141	0.879789	1.654268
C	2.654112	-2.432363	-1.005666
C	0.697363	0.539979	1.928767
C	-3.927685	-1.529730	1.595872
C	-4.337073	-0.307931	2.139724
C	1.798520	-3.286830	-0.103212
C	-0.119094	-0.269206	2.901372
H	0.213391	0.266777	-2.773372
H	-0.217893	1.969163	-2.867067
H	-2.688624	-2.510029	0.151446
H	-4.143824	1.830857	2.066082
H	2.759984	-2.888554	-1.987888
H	3.654318	-2.296469	-0.589132
H	1.644514	0.840114	2.382294
H	0.169654	1.445321	1.623083
H	-4.332540	-2.452725	1.987582
H	-5.054455	-0.296041	2.949064
H	0.782610	-3.385620	-0.485818
H	2.235775	-4.284859	-0.058005
H	1.755072	-2.902523	0.915646
H	0.419493	-1.159168	3.227383
H	-0.322126	0.340408	3.781837
H	-1.076726	-0.574366	2.480750

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	2.084369
S1	C10	1.829713
S2	P3	1.922697
P3	O5	1.602947
P3	O4	1.591578
O4	C16	1.448869
O5	C17	1.442356
O6	C12	1.217258
N7	N8	1.346581
N7	C12	1.385124
N7	C10	1.442262
N8	N9	1.244146
N9	C13	1.383087
C10	H22	1.084358
C10	H23	1.088603
C11	C14	1.394520
C11	C12	1.448475
C11	C13	1.394363
C13	C15	1.395514
C14	C18	1.379010
C14	H24	1.081319
C15	H25	1.081677
C15	C19	1.378146
C16	H26	1.088154
C16	H27	1.091961
C16	C20	1.508832
C17	C21	1.505770
C17	H28	1.092183
C17	H29	1.091588
C18	C19	1.398630
C18	H30	1.081325
C19	H31	1.081577
C20	H32	1.090055
C20	H33	1.090549
C20	H34	1.089794
C21	H35	1.090134
C21	H36	1.089986
C21	H37	1.089543

Solvation input


CPCM Dielectric	-0.03515040Eh
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	-1994.76345367	Eh
Nuclear Repulsion	2345.46967109	Eh
Electronic Energy	-4340.23312476	Eh
One Electron Energy	-7407.76026708	Eh
Two Electron Energy	3067.52714232	Eh
Potential Energy	-3983.83273159	Eh
Kinetic Energy	1989.06927792	Eh
Virial Ratio	2.00286273
Dispersion correction	-0.023465274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.87888	3.21682	-2.66206
y	-15.26413	14.01213	-1.25199
z	11.82122	-10.72728	1.09394
μ [Debye]			7.97768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76345367	Eh
Final Single Point Energy	-1994.78691894
CPCM Dielectric	-0.0351504	Eh
Nuclear Repulsion	2345.46967109	Eh
Dispersion correction	-0.023465274	Eh

Report data

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