Azinphos-ethyl_CONF205_octanol

Title:	Azinphos-ethyl_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/387480
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_CONF205_octanol
S	1.463906	1.169240	1.316785
S	2.042524	1.396996	-2.053564
P	1.994584	0.266199	-0.503460
O	0.998516	-0.966598	-0.699139
O	3.357965	-0.424290	-0.035047
O	-1.449038	0.452176	2.506563
N	-1.115045	1.229109	0.406451
N	-1.384348	1.296348	-0.910496
N	-2.241048	0.555178	-1.423858
C	-0.033419	2.084989	0.825861
C	-2.709371	-0.483541	0.719249
C	-1.737268	0.403526	1.327638
C	-2.918140	-0.371515	-0.655350
C	-3.393878	-1.448960	1.457159
C	-3.821153	-1.219348	-1.300107
C	0.805771	-2.005047	0.286494
C	4.663070	0.075246	-0.390442
C	-4.276386	-2.289526	0.812406
C	-4.490336	-2.173044	-0.565352
C	-0.166041	-3.011746	-0.270217
C	5.049248	1.301080	0.397203
H	0.194621	2.763575	0.007599
H	-0.317587	2.670087	1.699379
H	-3.225113	-1.539740	2.521768
H	-3.973271	-1.119484	-2.366738
H	1.761954	-2.480947	0.509960
H	0.425987	-1.565040	1.211220
H	5.338880	-0.752419	-0.180398
H	4.694833	0.271130	-1.463322
H	-4.807677	-3.046312	1.373786
H	-5.186808	-2.839188	-1.057205
H	-1.128136	-2.561083	-0.511656
H	0.225229	-3.495917	-1.165304
H	-0.340040	-3.784566	0.478841
H	4.418630	2.158001	0.159299
H	5.006938	1.121549	1.471562
H	6.075771	1.569681	0.144637

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	1.822522
S1	P3	2.100094
S2	P3	1.919329
P3	O4	1.596944
P3	O5	1.598435
O4	C16	1.444645
O5	C17	1.441923
O6	C12	1.214622
N7	N8	1.345881
N7	C12	1.384678
N7	C10	1.441648
N8	N9	1.243708
N9	C13	1.381238
C10	H22	1.087214
C10	H23	1.089094
C11	C12	1.449831
C11	C13	1.394868
C11	C14	1.394667
C13	C15	1.396411
C14	H24	1.081719
C14	C18	1.378796
C15	H25	1.082042
C15	C19	1.377391
C16	C20	1.505918
C16	H26	1.091194
C16	H27	1.092227
C17	H29	1.091078
C17	H28	1.088975
C17	C21	1.507378
C18	H30	1.081731
C18	C19	1.399128
C19	H31	1.082008
C20	H33	1.090273
C20	H34	1.090236
C20	H32	1.089503
C21	H36	1.090077
C21	H35	1.090225
C21	H37	1.090727

Solvation input


CPCM Dielectric	-0.03052159Eh
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	-1994.76755649	Eh
Nuclear Repulsion	2318.18095977	Eh
Electronic Energy	-4312.94851626	Eh
One Electron Energy	-7353.33761460	Eh
Two Electron Energy	3040.38909834	Eh
Potential Energy	-3983.85001122	Eh
Kinetic Energy	1989.08245473	Eh
Virial Ratio	2.00285815
Dispersion correction	-0.022072463	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44172	-7.06507	-0.62335
y	-12.00202	10.18071	-1.82131
z	3.27763	-2.24016	1.03746
μ [Debye]			5.55839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1994.76755649	Eh
Final Single Point Energy	-1994.78962896
CPCM Dielectric	-0.03052159	Eh
Nuclear Repulsion	2318.18095977	Eh
Dispersion correction	-0.022072463	Eh

Report data

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