Pyriproxyfen_CONF87_octanol

Title:	Pyriproxyfen_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349108
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_CONF87_octanol
O	2.600041	1.896703	-0.923202
O	3.274357	-0.346032	0.725952
O	-2.351841	0.680015	1.162794
N	2.533753	-2.007202	-0.677963
C	4.178377	0.145231	-0.268507
C	3.444819	0.860344	-1.397777
C	5.143407	1.051706	0.467080
C	1.362767	1.558529	-0.465864
C	0.506015	0.699801	-1.147492
C	0.933339	2.145238	0.718493
C	-1.165087	0.988895	0.553670
C	2.426104	-1.343075	0.451504
C	-0.747684	0.403254	-0.633215
C	-0.329496	1.874300	1.219078
C	-3.487472	0.465295	0.437981
C	1.449952	-1.616727	1.416507
C	-4.375291	-0.477687	0.940619
C	-3.798356	1.183450	-0.711184
C	0.539420	-2.612064	1.140681
C	1.646788	-2.970755	-0.927553
C	0.627157	-3.309652	-0.063656
C	-5.580175	-0.700341	0.291046
C	-5.002421	0.940704	-1.356950
C	-5.898401	0.002097	-0.863324
H	4.730439	-0.685289	-0.720588
H	4.190377	1.335868	-2.037781
H	2.902350	0.148353	-2.021433
H	5.888147	1.439770	-0.227970
H	4.637770	1.901647	0.927098
H	5.674494	0.506751	1.248383
H	0.800871	0.240123	-2.081572
H	1.591277	2.819108	1.253207
H	-1.383304	-0.292163	-1.166533
H	-0.654715	2.333484	2.144461
H	1.407468	-1.048409	2.336019
H	-4.123189	-1.028413	1.838563
H	-3.118241	1.929245	-1.103013
H	-0.240657	-2.843274	1.854525
H	1.763272	-3.491297	-1.871529
H	-0.073486	-4.092526	-0.318114
H	-6.269325	-1.433932	0.689585
H	-5.241346	1.500378	-2.252180
H	-6.836580	-0.177261	-1.371656

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	C6	1.418771
O1	C8	1.361751
O2	C5	1.430923
O2	C12	1.337516
O3	C15	1.364227
O3	C11	1.369242
N4	C20	1.333205
N4	C12	1.314667
C5	H25	1.094949
C5	C7	1.514618
C5	C6	1.524711
C6	H26	1.091597
C6	H27	1.090940
C7	H29	1.090727
C7	H30	1.090625
C7	H28	1.090104
C8	C10	1.389726
C8	C9	1.391422
C9	C13	1.387149
C9	H31	1.082012
C10	H32	1.083006
C10	C14	1.385188
C11	C13	1.387767
C11	C14	1.387416
C12	C16	1.399639
C13	H33	1.082611
C14	H34	1.083029
C15	C18	1.390315
C15	C17	1.389274
C16	H35	1.081801
C16	C19	1.376897
C17	H36	1.083124
C17	C22	1.386818
C18	H37	1.082726
C18	C23	1.387700
C19	C21	1.394545
C19	H38	1.082382
C20	C21	1.378701
C20	H39	1.084262
C21	H40	1.080991
C22	H41	1.082551
C22	C24	1.388257
C23	H42	1.082477
C23	C24	1.388319
C24	H43	1.082012

Solvation input


CPCM Dielectric	-0.02299350Eh
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	-1054.07275919	Eh
Nuclear Repulsion	2014.76014989	Eh
Electronic Energy	-3068.83290908	Eh
One Electron Energy	-5437.01712546	Eh
Two Electron Energy	2368.18421639	Eh
Potential Energy	-2103.56794358	Eh
Kinetic Energy	1049.49518440	Eh
Virial Ratio	2.00436169
Dispersion correction	-0.023218035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36630	-5.47999	-0.11369
y	-0.75131	0.00379	-0.74751
z	-2.72857	2.18703	-0.54155
μ [Debye]			2.36398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07275919	Eh
Final Single Point Energy	-1054.09597722
CPCM Dielectric	-0.0229935	Eh
Nuclear Repulsion	2014.76014989	Eh
Dispersion correction	-0.023218035	Eh

Report data

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