Azinphos-ethyl_CONF360_octanol

Title:	Azinphos-ethyl_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387450
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_CONF360_octanol
S	1.408045	0.782320	-2.117458
S	3.711724	-0.812313	-0.421308
P	2.029810	0.105574	-0.254156
O	0.823475	-0.751535	0.365690
O	1.947650	1.426950	0.627577
O	-1.672366	-0.200954	-2.529761
N	-1.021082	1.221258	-0.892710
N	-1.058296	1.714418	0.358548
N	-1.792140	1.205046	1.223960
C	-0.037078	1.846819	-1.734210
C	-2.596923	-0.452757	-0.354154
C	-1.761196	0.153217	-1.371707
C	-2.569714	0.103150	0.924571
C	-3.378127	-1.578060	-0.614951
C	-3.333038	-0.457544	1.950702
C	0.609718	-2.137302	0.034901
C	2.039884	1.413286	2.072732
C	-4.123665	-2.131243	0.404530
C	-4.101740	-1.569609	1.685738
C	-0.118810	-2.801269	1.173524
C	3.438008	1.746605	2.525765
H	-0.460495	2.101217	-2.704942
H	0.291716	2.758864	-1.245323
H	-3.392874	-2.011012	-1.606130
H	-3.302826	-0.014086	2.937330
H	0.032551	-2.190247	-0.890790
H	1.570354	-2.625711	-0.141479
H	1.325336	2.162540	2.411212
H	1.717332	0.449388	2.469664
H	-4.730961	-3.005829	0.214213
H	-4.693127	-2.014108	2.475229
H	-1.086069	-2.337823	1.369543
H	-0.297802	-3.845836	0.916817
H	0.470825	-2.778147	2.090469
H	3.451713	1.809069	3.614775
H	4.152581	0.981012	2.224782
H	3.768750	2.707996	2.132531

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	2.077612
S1	C10	1.835325
S2	P3	1.923354
P3	O4	1.604397
P3	O5	1.590672
O4	C16	1.440647
O5	C17	1.448160
O6	C12	1.214256
N7	N8	1.345451
N7	C12	1.384889
N7	C10	1.437954
N8	N9	1.243754
N9	C13	1.381459
C10	H23	1.085791
C10	H22	1.089184
C11	C12	1.449503
C11	C13	1.394600
C11	C14	1.394490
C13	C15	1.396419
C14	H24	1.081712
C14	C18	1.378833
C15	C19	1.377606
C15	H25	1.082129
C16	C20	1.506010
C16	H27	1.092005
C16	H26	1.092167
C17	C21	1.507014
C17	H28	1.089279
C17	H29	1.091189
C18	H30	1.081633
C18	C19	1.399074
C19	H31	1.081949
C20	H34	1.090409
C20	H33	1.090439
C20	H32	1.090319
C21	H36	1.089650
C21	H37	1.090090
C21	H35	1.090886

Solvation input


CPCM Dielectric	-0.02868789Eh
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	-1994.76797714	Eh
Nuclear Repulsion	2351.40572636	Eh
Electronic Energy	-4346.17370349	Eh
One Electron Energy	-7419.25966218	Eh
Two Electron Energy	3073.08595869	Eh
Potential Energy	-3983.84989931	Eh
Kinetic Energy	1989.08192218	Eh
Virial Ratio	2.00285863
Dispersion correction	-0.023420161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.98690	0.37007	-2.61683
y	-7.00330	6.48440	-0.51890
z	15.84409	-13.97482	1.86927
μ [Debye]			8.27987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76797714	Eh
Final Single Point Energy	-1994.7913973
CPCM Dielectric	-0.02868789	Eh
Nuclear Repulsion	2351.40572636	Eh
Dispersion correction	-0.023420161	Eh

Report data

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