Pyriproxyfen_CONF488_octanol

Title:	Pyriproxyfen_CONF488_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349142
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF488_octanol
O	1.818199	0.345502	-0.355476
O	3.766687	-0.655169	1.333770
O	-3.501673	1.142087	-1.495511
N	4.135636	-1.839655	-0.609507
C	3.941238	0.597653	0.666622
C	2.576809	1.223952	0.450129
C	4.806266	1.470623	1.549626
C	0.515317	0.608298	-0.581296
C	-0.202868	-0.380872	-1.252170
C	-0.129436	1.781471	-0.199621
C	-2.182825	0.968026	-1.151293
C	3.748588	-1.805360	0.646333
C	-1.546206	-0.205007	-1.529670
C	-1.475833	1.958598	-0.490985
C	-4.436197	1.318881	-0.518351
C	3.325832	-2.940200	1.347858
C	-5.626157	1.925150	-0.906738
C	-4.259629	0.897343	0.794579
C	3.308407	-4.142650	0.676387
C	4.111485	-3.009504	-1.245600
C	3.707616	-4.189951	-0.657907
C	-6.637031	2.111922	0.022313
C	-5.280448	1.097563	1.714461
C	-6.469842	1.705027	1.339749
H	4.431940	0.444703	-0.295865
H	2.083260	1.391260	1.415338
H	2.702377	2.197150	-0.037892
H	4.349829	1.638546	2.526066
H	5.784412	1.014609	1.702106
H	4.964712	2.441007	1.079597
H	0.297673	-1.293989	-1.549533
H	0.396319	2.574625	0.314668
H	-2.098075	-0.980003	-2.046636
H	-1.965028	2.879654	-0.198855
H	3.019163	-2.863763	2.382381
H	-5.754272	2.246615	-1.932877
H	-3.343562	0.413716	1.108211
H	2.982205	-5.040410	1.185440
H	4.437791	-2.994503	-2.279339
H	3.704467	-5.113368	-1.219343
H	-7.559108	2.586861	-0.287391
H	-5.137990	0.768719	2.735836
H	-7.258490	1.857650	2.064421

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.348168
O1	C6	1.412856
O2	C5	1.430076
O2	C12	1.340088
O3	C15	1.363610
O3	C11	1.374097
N4	C12	1.314578
N4	C20	1.331820
C5	H25	1.091129
C5	C6	1.516834
C5	C7	1.513290
C6	H27	1.095923
C6	H26	1.096910
C7	H30	1.089806
C7	H29	1.089940
C7	H28	1.090857
C8	C9	1.394388
C8	C10	1.392019
C9	C13	1.382929
C9	H31	1.082935
C10	C14	1.388903
C10	H32	1.081668
C11	C13	1.387249
C11	C14	1.384586
C12	C16	1.399543
C13	H33	1.082789
C14	H34	1.083049
C15	C17	1.390831
C15	C18	1.390200
C16	C19	1.377339
C16	H35	1.081724
C17	H36	1.082919
C17	C22	1.385599
C18	H37	1.082330
C18	C23	1.388648
C19	H38	1.082366
C19	C21	1.393537
C20	H39	1.084120
C20	C21	1.379111
C21	H40	1.080703
C22	C24	1.388940
C22	H41	1.082455
C23	H42	1.082423
C23	C24	1.387112
C24	H43	1.081854

Solvation input


CPCM Dielectric	-0.02526710Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07758193	Eh
Nuclear Repulsion	1871.74071272	Eh
Electronic Energy	-2925.81829465	Eh
One Electron Energy	-5150.82272627	Eh
Two Electron Energy	2225.00443163	Eh
Potential Energy	-2103.57365020	Eh
Kinetic Energy	1049.49606827	Eh
Virial Ratio	2.00436544
Dispersion correction	-0.017946916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.78502	-5.36068	0.42434
y	3.71023	-3.53395	0.17628
z	6.35400	-5.45643	0.89756
μ [Debye]			2.56301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07758193	Eh
Final Single Point Energy	-1054.09552884
CPCM Dielectric	-0.0252671	Eh
Nuclear Repulsion	1871.74071272	Eh
Dispersion correction	-0.017946916	Eh

Report data

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