Azinphos-ethyl_CONF332_octanol

Title:	Azinphos-ethyl_CONF332_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387460
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_CONF332_octanol
S	1.184579	-0.954977	-1.736752
S	2.801165	1.986724	-0.997786
P	2.238020	0.254107	-0.387465
O	3.480835	-0.681380	-0.024380
O	1.245613	0.240367	0.869821
O	-2.060510	-1.629670	-1.797235
N	-1.155979	0.384985	-1.291951
N	-1.059880	1.512539	-0.566922
N	-1.883285	1.765821	0.331140
C	-0.104361	0.219210	-2.261943
C	-3.077274	-0.303970	-0.104288
C	-2.097128	-0.617601	-1.126424
C	-2.920355	0.891401	0.598495
C	-4.145838	-1.154098	0.183004
C	-3.828633	1.239985	1.600152
C	3.357012	-2.010664	0.533080
C	1.327040	1.230601	1.917517
C	-5.044614	-0.798180	1.166024
C	-4.883002	0.396580	1.876040
C	4.611295	-2.317106	1.309164
C	2.554598	1.066462	2.780954
H	-0.507056	-0.176560	-3.191850
H	0.338149	1.193222	-2.461215
H	-4.266061	-2.078997	-0.365360
H	-3.692660	2.167574	2.140857
H	2.479535	-2.074637	1.178722
H	3.229140	-2.719968	-0.287292
H	1.289339	2.227325	1.473815
H	0.419339	1.087511	2.501914
H	-5.880351	-1.447456	1.392107
H	-5.594081	0.660377	2.647510
H	4.541123	-3.327541	1.713284
H	5.497502	-2.272551	0.675590
H	4.744200	-1.630756	2.145760
H	2.610953	0.069299	3.218975
H	3.476220	1.264281	2.232072
H	2.506469	1.785142	3.600538

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	2.095757
S1	C10	1.820963
S2	P3	1.921350
P3	O5	1.601820
P3	O4	1.597359
O4	C16	1.446751
O5	C17	1.443905
O6	C12	1.214748
N7	N8	1.343979
N7	C12	1.385041
N7	C10	1.440231
N8	N9	1.244453
N9	C13	1.382607
C10	H22	1.087899
C10	H23	1.088220
C11	C14	1.395379
C11	C12	1.450453
C11	C13	1.395507
C13	C15	1.396351
C14	H24	1.081940
C14	C18	1.378697
C15	C19	1.378093
C15	H25	1.082253
C16	H27	1.092004
C16	C20	1.506466
C16	H26	1.091289
C17	H29	1.088998
C17	C21	1.509756
C17	H28	1.091674
C18	H30	1.082187
C18	C19	1.399176
C19	H31	1.081845
C20	H33	1.090305
C20	H34	1.090244
C20	H32	1.090512
C21	H35	1.090583
C21	H36	1.090775
C21	H37	1.091117

Solvation input


CPCM Dielectric	-0.03006782Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1994.76917067	Eh
Nuclear Repulsion	2266.96736146	Eh
Electronic Energy	-4261.73653212	Eh
One Electron Energy	-7250.87450999	Eh
Two Electron Energy	2989.13797787	Eh
Potential Energy	-3983.82785948	Eh
Kinetic Energy	1989.05868881	Eh
Virial Ratio	2.00287095
Dispersion correction	-0.019691818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.48387	-9.30414	-1.82027
y	-6.35589	5.28605	-1.06985
z	18.51252	-16.24678	2.26574
μ [Debye]			7.87200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76917067	Eh
Final Single Point Energy	-1994.78886249
CPCM Dielectric	-0.03006782	Eh
Nuclear Repulsion	2266.96736146	Eh
Dispersion correction	-0.019691818	Eh

Report data

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