Azinphos-ethyl_CONF418_octanol

Title:	Azinphos-ethyl_CONF418_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387446
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_CONF418_octanol
S	1.456269	0.572510	-1.584356
S	2.549323	1.883874	1.395204
P	2.283416	0.308006	0.330068
O	3.589261	-0.467743	-0.171586
O	1.371199	-0.757513	1.094820
O	-1.736922	0.444542	-2.690189
N	-1.055582	1.171153	-0.655556
N	-1.150053	1.262352	0.682754
N	-2.114869	0.764119	1.289907
C	0.135930	1.768408	-1.201070
C	-3.077317	-0.043562	-0.786926
C	-1.940996	0.514808	-1.494782
C	-3.113642	0.104037	0.599922
C	-4.101269	-0.721574	-1.447874
C	-4.174417	-0.428901	1.335325
C	4.800767	-0.528276	0.610838
C	1.167341	-2.111524	0.628427
C	-5.148625	-1.239950	-0.716106
C	-5.183593	-1.094237	0.674862
C	4.670048	-1.412966	1.825236
C	-0.261407	-2.330558	0.202106
H	-0.092091	2.270260	-2.139052
H	0.506094	2.509663	-0.494941
H	-4.071499	-0.836756	-2.522998
H	-4.187154	-0.309580	2.410710
H	5.550396	-0.918142	-0.075879
H	5.095985	0.484780	0.890905
H	1.851809	-2.354737	-0.186029
H	1.423444	-2.754302	1.470532
H	-5.949168	-1.765184	-1.219400
H	-6.010538	-1.509203	1.235697
H	3.976458	-1.005690	2.561728
H	4.348219	-2.419679	1.557458
H	5.645665	-1.494281	2.306404
H	-0.403399	-3.391787	-0.007606
H	-0.966705	-2.051349	0.984701
H	-0.501144	-1.785982	-0.710165

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	1.822190
S1	P3	2.102178
S2	P3	1.920568
P3	O4	1.599586
P3	O5	1.597597
O4	C16	1.443467
O5	C17	1.446522
O6	C12	1.214735
N7	C12	1.385297
N7	N8	1.344736
N7	C10	1.440139
N8	N9	1.244082
N9	C13	1.381787
C10	H23	1.088622
C10	H22	1.087961
C11	C13	1.395153
C11	C12	1.450539
C11	C14	1.394643
C13	C15	1.396454
C14	H24	1.081686
C14	C18	1.378823
C15	H25	1.082059
C15	C19	1.377432
C16	H27	1.091730
C16	H26	1.088816
C16	C20	1.508153
C17	C21	1.506999
C17	H29	1.089905
C17	H28	1.091324
C18	H30	1.081686
C18	C19	1.399016
C19	H31	1.081929
C20	H34	1.090854
C20	H32	1.090578
C20	H33	1.090298
C21	H37	1.089163
C21	H36	1.089889
C21	H35	1.091031

Solvation input


CPCM Dielectric	-0.03141096Eh
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	-1994.76832934	Eh
Nuclear Repulsion	2282.01918416	Eh
Electronic Energy	-4276.78751351	Eh
One Electron Energy	-7281.04576716	Eh
Two Electron Energy	3004.25825365	Eh
Potential Energy	-3983.84022587	Eh
Kinetic Energy	1989.07189653	Eh
Virial Ratio	2.00286386
Dispersion correction	-0.021471779	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.63584	-4.77110	-1.13525
y	-17.12178	14.79175	-2.33003
z	5.24769	-5.20739	0.04030
μ [Debye]			6.58883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76832934	Eh
Final Single Point Energy	-1994.78980112
CPCM Dielectric	-0.03141096	Eh
Nuclear Repulsion	2282.01918416	Eh
Dispersion correction	-0.021471779	Eh

Report data

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