Azinphos-ethyl_CONF442_water

Title:	Azinphos-ethyl_CONF442_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387397
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_CONF442_water
S	1.499943	1.692846	-1.521492
S	3.674733	0.721398	0.769191
P	2.014735	0.273750	-0.090322
O	1.922465	-1.154156	-0.797854
O	0.701617	0.265144	0.825095
O	-1.004868	-1.466778	-1.496919
N	-1.092274	0.807661	-1.497199
N	-1.583596	1.987960	-1.076065
N	-2.474450	2.040683	-0.209439
C	0.050962	0.954499	-2.363528
C	-2.501689	-0.376719	-0.018299
C	-1.483597	-0.442301	-1.046557
C	-2.958458	0.881550	0.369691
C	-2.986883	-1.525422	0.605538
C	-3.917650	0.999969	1.376451
C	3.058331	-1.951274	-1.188044
C	0.570019	-0.713099	1.886336
C	-3.927123	-1.401320	1.606635
C	-4.392937	-0.139263	1.989475
C	3.205289	-3.114774	-0.242987
C	-0.274975	-0.120590	2.983046
H	0.308190	-0.002367	-2.806299
H	-0.182254	1.651647	-3.167774
H	-2.624998	-2.500602	0.309428
H	-4.267118	1.981486	1.667487
H	2.859884	-2.284086	-2.206134
H	3.962376	-1.340252	-1.204235
H	0.108814	-1.610726	1.469822
H	1.556811	-0.985041	2.270047
H	-4.307738	-2.285186	2.099852
H	-5.131590	-0.057613	2.775221
H	4.036911	-3.741230	-0.566980
H	3.414641	-2.777054	0.772744
H	2.307563	-3.732966	-0.227657
H	0.194062	0.764107	3.415254
H	-1.270034	0.149848	2.628080
H	-0.394819	-0.857994	3.777339

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	2.080166
S1	C10	1.831318
S2	P3	1.922172
P3	O5	1.600731
P3	O4	1.596255
O4	C16	1.441470
O5	C17	1.449314
O6	C12	1.217194
N7	N8	1.346052
N7	C12	1.385141
N7	C10	1.441900
N8	N9	1.243962
N9	C13	1.383201
C10	H23	1.089595
C10	H22	1.085267
C11	C14	1.394311
C11	C12	1.448491
C11	C13	1.393706
C13	C15	1.395578
C14	C18	1.379002
C14	H24	1.081489
C15	H25	1.081760
C15	C19	1.378240
C16	H27	1.091287
C16	H26	1.089336
C16	C20	1.506141
C17	H29	1.093135
C17	H28	1.091755
C17	C21	1.505940
C18	C19	1.398691
C18	H30	1.081365
C19	H31	1.081514
C20	H32	1.090419
C20	H33	1.090684
C20	H34	1.090096
C21	H36	1.090541
C21	H37	1.090426
C21	H35	1.090637

Solvation input


CPCM Dielectric	-0.03631707Eh
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	-1994.76243101	Eh
Nuclear Repulsion	2337.65729767	Eh
Electronic Energy	-4332.41972868	Eh
One Electron Energy	-7392.32264817	Eh
Two Electron Energy	3059.90291949	Eh
Potential Energy	-3983.83449459	Eh
Kinetic Energy	1989.07206358	Eh
Virial Ratio	2.00286082
Dispersion correction	-0.022995748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24598	-0.77694	-2.02292
y	-17.46194	15.35776	-2.10418
z	10.66732	-10.08298	0.58434
μ [Debye]			7.56639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76243101	Eh
Final Single Point Energy	-1994.78542676
CPCM Dielectric	-0.03631707	Eh
Nuclear Repulsion	2337.65729767	Eh
Dispersion correction	-0.022995748	Eh

Report data

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