Pyriproxyfen_CONF94_octanol

Title:	Pyriproxyfen_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349104
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_CONF94_octanol
O	2.385559	2.037922	-0.577918
O	3.013486	-0.241512	1.058583
O	-2.530649	-0.439299	-0.309328
N	3.284885	-1.834951	-0.576067
C	4.034594	0.573705	0.477832
C	3.547127	1.253305	-0.796459
C	4.436282	1.559636	1.555133
C	1.179985	1.404899	-0.542288
C	0.771186	0.493532	-1.508965
C	0.310917	1.735721	0.491558
C	-1.338684	0.233075	-0.386162
C	2.627279	-1.377765	0.467180
C	-0.486030	-0.088321	-1.429318
C	-0.943352	1.154519	0.574750
C	-3.684927	0.227366	-0.014876
C	1.513411	-2.020343	1.019110
C	-4.641204	-0.472752	0.710402
C	-3.941005	1.521095	-0.454386
C	1.082440	-3.182347	0.419394
C	2.854927	-2.962268	-1.143660
C	1.762001	-3.672903	-0.695046
C	-5.861241	0.123811	0.991084
C	-5.163141	2.108102	-0.156888
C	-6.127452	1.417857	0.564577
H	4.898922	-0.040128	0.203603
H	4.325442	1.938116	-1.137714
H	3.398524	0.522026	-1.592952
H	3.605118	2.195865	1.859670
H	4.808079	1.041402	2.439235
H	5.235872	2.203121	1.190611
H	1.415337	0.230572	-2.337615
H	0.625169	2.443968	1.247661
H	-0.798909	-0.800524	-2.181834
H	-1.596485	1.411975	1.399333
H	1.009783	-1.602000	1.880336
H	-4.428901	-1.480188	1.046612
H	-3.204354	2.069564	-1.027867
H	0.219096	-3.704642	0.810838
H	3.419307	-3.305705	-2.003385
H	1.450369	-4.578970	-1.195488
H	-6.603577	-0.426899	1.554384
H	-5.361548	3.115072	-0.500857
H	-7.078294	1.882714	0.789653

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	1.362129
O1	C6	1.418670
O2	C12	1.337903
O2	C5	1.429864
O3	C11	1.370683
O3	C15	1.365101
N4	C20	1.333368
N4	C12	1.315230
C5	C7	1.514593
C5	C6	1.524237
C5	H25	1.095014
C6	H27	1.091445
C6	H26	1.091419
C7	H29	1.090154
C7	H28	1.090121
C7	H30	1.089171
C8	C9	1.390025
C8	C10	1.390525
C9	C13	1.387620
C9	H31	1.082007
C10	C14	1.384885
C10	H32	1.082617
C11	C13	1.385095
C11	C14	1.388776
C12	C16	1.399370
C13	H33	1.082315
C14	H34	1.082960
C15	C17	1.389482
C15	C18	1.390137
C16	H35	1.081833
C16	C19	1.376826
C17	H36	1.083068
C17	C22	1.386780
C18	H37	1.082753
C18	C23	1.388056
C19	C21	1.394426
C19	H38	1.082305
C20	H39	1.084251
C20	C21	1.378675
C21	H40	1.080978
C22	H41	1.082428
C22	C24	1.388284
C23	C24	1.388109
C23	H42	1.082436
C24	H43	1.082059

Solvation input


CPCM Dielectric	-0.02304201Eh
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	-1054.07341452	Eh
Nuclear Repulsion	1991.57180676	Eh
Electronic Energy	-3045.64522128	Eh
One Electron Energy	-5390.70686842	Eh
Two Electron Energy	2345.06164714	Eh
Potential Energy	-2103.57277838	Eh
Kinetic Energy	1049.49936386	Eh
Virial Ratio	2.00435832
Dispersion correction	-0.022547032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04752	-4.90130	0.14622
y	2.95996	-3.28018	-0.32022
z	2.35626	-2.37816	-0.02190
μ [Debye]			0.89651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07341452	Eh
Final Single Point Energy	-1054.09596155
CPCM Dielectric	-0.02304201	Eh
Nuclear Repulsion	1991.57180676	Eh
Dispersion correction	-0.022547032	Eh

Report data

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