Azinphos-ethyl_CONF303_octanol

Title:	Azinphos-ethyl_CONF303_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387466
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_CONF303_octanol
S	1.476230	2.028947	-1.307289
S	3.347087	-0.667497	-1.673579
P	1.773202	0.024171	-0.815263
O	0.373142	-0.631583	-1.206758
O	1.713561	-0.065501	0.781423
O	-0.673787	1.344708	2.205215
N	-0.936923	1.678329	-0.033120
N	-1.589232	1.500751	-1.196963
N	-2.478516	0.639586	-1.307823
C	0.176829	2.586446	-0.134992
C	-2.217507	-0.004031	1.015651
C	-1.220593	1.038788	1.164541
C	-2.801443	-0.175026	-0.238237
C	-2.561019	-0.845693	2.072772
C	-3.736562	-1.190989	-0.444356
C	0.204495	-2.036811	-1.487723
C	2.811203	0.364993	1.609099
C	-3.478822	-1.852866	1.860680
C	-4.065244	-2.024773	0.602585
C	0.173873	-2.878229	-0.237341
C	2.595646	-0.171869	2.999435
H	-0.151632	3.548805	-0.526656
H	0.602960	2.742066	0.850095
H	-2.102979	-0.714284	3.043842
H	-4.184845	-1.310987	-1.421809
H	-0.742274	-2.096896	-2.022629
H	0.993529	-2.365483	-2.167464
H	3.749038	-0.007009	1.190771
H	2.850519	1.456795	1.609856
H	-3.747882	-2.516241	2.671590
H	-4.784034	-2.819145	0.451315
H	-0.596618	-2.541020	0.456987
H	-0.054160	-3.908616	-0.513663
H	1.133889	-2.882714	0.279645
H	2.576480	-1.261998	3.007374
H	3.419222	0.151936	3.636477
H	1.669028	0.198138	3.437724

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	2.085524
S1	C10	1.836717
S2	P3	1.921516
P3	O4	1.594820
P3	O5	1.600314
O4	C16	1.442931
O5	C17	1.440552
O6	C12	1.214737
N7	C12	1.387038
N7	N8	1.345946
N7	C10	1.440659
N8	N9	1.242868
N9	C13	1.382711
C10	H23	1.084528
C10	H22	1.089689
C11	C12	1.450337
C11	C13	1.393720
C11	C14	1.394238
C13	C15	1.396107
C14	H24	1.081687
C14	C18	1.379037
C15	H25	1.082022
C15	C19	1.378156
C16	C20	1.507441
C16	H27	1.092084
C16	H26	1.089085
C17	H28	1.092208
C17	H29	1.092510
C17	C21	1.505895
C18	C19	1.398659
C18	H30	1.081681
C19	H31	1.081928
C20	H33	1.090894
C20	H34	1.090379
C20	H32	1.090623
C21	H35	1.090326
C21	H37	1.089781
C21	H36	1.090390

Solvation input


CPCM Dielectric	-0.02850707Eh
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	-1994.76573331	Eh
Nuclear Repulsion	2369.13654576	Eh
Electronic Energy	-4363.90227907	Eh
One Electron Energy	-7455.00236829	Eh
Two Electron Energy	3091.10008922	Eh
Potential Energy	-3983.84235966	Eh
Kinetic Energy	1989.07662634	Eh
Virial Ratio	2.00286017
Dispersion correction	-0.023834270	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85782	-0.92050	-1.77832
y	-13.77572	12.62581	-1.14991
z	14.28591	-12.62570	1.66021
μ [Debye]			6.83975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76573331	Eh
Final Single Point Energy	-1994.78956758
CPCM Dielectric	-0.02850707	Eh
Nuclear Repulsion	2369.13654576	Eh
Dispersion correction	-0.023834270	Eh

Report data

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