Pyriproxyfen_CONF109_octanol

Title:	Pyriproxyfen_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349232
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_CONF109_octanol
O	2.252370	1.699080	-1.142538
O	3.086617	-0.194291	0.960356
O	-2.736208	-0.165440	0.274573
N	3.597564	-2.126956	-0.174674
C	3.991838	0.550637	0.139948
C	3.387111	0.854602	-1.223244
C	4.340956	1.797864	0.925162
C	1.040945	1.182499	-0.812726
C	0.599919	-0.084830	-1.178537
C	0.180985	2.022297	-0.108093
C	-1.519635	0.332170	-0.118346
C	2.882813	-1.496661	0.731827
C	-0.677633	-0.503202	-0.831887
C	-1.090896	1.603369	0.241530
C	-3.876540	0.557189	0.082060
C	1.890779	-2.119009	1.498568
C	-4.039040	1.459888	-0.962702
C	-4.919603	0.312395	0.968054
C	1.662023	-3.459655	1.284090
C	3.363570	-3.425280	-0.369595
C	2.413003	-4.140765	0.326812
C	-5.251264	2.122050	-1.104182
C	-6.126914	0.974159	0.807105
C	-6.299147	1.886613	-0.225493
H	4.900792	-0.031290	-0.040047
H	4.128878	1.405269	-1.804561
H	3.179639	-0.064597	-1.775124
H	5.029034	2.418440	0.350540
H	3.462127	2.398436	1.160584
H	4.835382	1.539203	1.861626
H	1.227657	-0.764393	-1.739255
H	0.517220	3.011358	0.177847
H	-1.011912	-1.493455	-1.115589
H	-1.735075	2.268021	0.804059
H	1.324801	-1.554515	2.227539
H	-3.238737	1.649350	-1.666728
H	-4.782620	-0.395712	1.776030
H	0.900774	-3.975708	1.854826
H	3.971717	-3.908931	-1.125792
H	2.258918	-5.192013	0.128061
H	-5.374198	2.825809	-1.917584
H	-6.934686	0.777756	1.500542
H	-7.240397	2.406772	-0.344593

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	1.357639
O1	C6	1.416790
O2	C5	1.430878
O2	C12	1.337882
O3	C15	1.363676
O3	C11	1.371879
N4	C20	1.333564
N4	C12	1.315251
C5	C7	1.514602
C5	C6	1.521966
C5	H25	1.094182
C6	H26	1.091504
C6	H27	1.092036
C7	H30	1.090104
C7	H29	1.090161
C7	H28	1.090301
C8	C10	1.393305
C8	C9	1.390843
C9	C13	1.388287
C9	H31	1.081788
C10	H32	1.083078
C10	C14	1.383986
C11	C13	1.384180
C11	C14	1.388983
C12	C16	1.399764
C13	H33	1.082973
C14	H34	1.083129
C15	C18	1.390284
C15	C17	1.390252
C16	H35	1.081843
C16	C19	1.376830
C17	C22	1.388511
C17	H36	1.082605
C18	C23	1.386159
C18	H37	1.083054
C19	C21	1.394368
C19	H38	1.082382
C20	C21	1.378579
C20	H39	1.084249
C21	H40	1.080910
C22	C24	1.387654
C22	H41	1.082595
C23	C24	1.388703
C23	H42	1.082555
C24	H43	1.081990

Solvation input


CPCM Dielectric	-0.02291045Eh
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	-1054.07462015	Eh
Nuclear Repulsion	1952.36309109	Eh
Electronic Energy	-3006.43771124	Eh
One Electron Energy	-5312.09967560	Eh
Two Electron Energy	2305.66196435	Eh
Potential Energy	-2103.56079648	Eh
Kinetic Energy	1049.48617633	Eh
Virial Ratio	2.00437209
Dispersion correction	-0.021156266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09550	-4.74842	0.34708
y	3.11693	-3.53751	-0.42058
z	0.28283	-0.37708	-0.09425
μ [Debye]			1.40660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07462015	Eh
Final Single Point Energy	-1054.09577642
CPCM Dielectric	-0.02291045	Eh
Nuclear Repulsion	1952.36309109	Eh
Dispersion correction	-0.021156266	Eh

Report data

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