Pyriproxyfen_CONF163_octanol

Title:	Pyriproxyfen_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349212
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_CONF163_octanol
O	2.345752	2.099370	-0.485230
O	2.771896	-0.491206	0.827273
O	-2.834947	0.309230	-1.009023
N	3.652714	-2.101899	-0.557535
C	3.821408	0.421538	0.501074
C	3.225163	1.815077	0.587449
C	4.981244	0.254654	1.463285
C	1.067876	1.647193	-0.507225
C	0.322239	1.282586	0.610194
C	0.468276	1.599759	-1.763327
C	-1.577637	0.808830	-0.790273
C	2.692589	-1.688115	0.240145
C	-0.990679	0.854607	0.466085
C	-0.847850	1.195264	-1.904255
C	-3.872696	0.601580	-0.174292
C	1.545841	-2.440686	0.521326
C	-4.848373	-0.379014	-0.038362
C	-4.010127	1.825483	0.470327
C	1.430226	-3.677627	-0.071720
C	3.521847	-3.300415	-1.127679
C	2.439061	-4.128877	-0.921748
C	-5.966703	-0.131652	0.742537
C	-5.130781	2.054008	1.257246
C	-6.111824	1.082332	1.400050
H	4.164123	0.245582	-0.521830
H	2.761035	1.985829	1.564169
H	4.034696	2.540220	0.490852
H	5.382259	-0.757678	1.415771
H	5.788792	0.940208	1.204329
H	4.682427	0.456330	2.493553
H	0.742373	1.311187	1.605668
H	1.039730	1.885819	-2.637685
H	-1.541020	0.548072	1.346971
H	-1.299612	1.156351	-2.887677
H	0.781944	-2.051150	1.181119
H	-4.728630	-1.327712	-0.546726
H	-3.263132	2.601201	0.358092
H	0.557750	-4.288957	0.119920
H	4.332012	-3.606088	-1.780108
H	2.382696	-5.093643	-1.405793
H	-6.722912	-0.899654	0.844042
H	-5.238262	3.009287	1.754933
H	-6.982832	1.271585	2.013354

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	1.415919
O1	C8	1.355697
O2	C12	1.335515
O2	C5	1.428630
O3	C15	1.363513
O3	C11	1.370504
N4	C20	1.333653
N4	C12	1.315048
C5	H25	1.093045
C5	C6	1.518196
C5	C7	1.516219
C6	H26	1.094784
C6	H27	1.091104
C7	H29	1.090494
C7	H30	1.091520
C7	H28	1.089902
C8	C9	1.391955
C8	C10	1.392682
C9	H31	1.080879
C9	C13	1.388412
C10	C14	1.384075
C10	H32	1.083001
C11	C13	1.387462
C11	C14	1.386678
C12	C16	1.400163
C13	H33	1.082958
C14	H34	1.082923
C15	C17	1.389959
C15	C18	1.390093
C16	H35	1.081944
C16	C19	1.376624
C17	H36	1.082959
C17	C22	1.386237
C18	H37	1.082745
C18	C23	1.388283
C19	C21	1.394246
C19	H38	1.082435
C20	H39	1.084190
C20	C21	1.378834
C21	H40	1.080856
C22	C24	1.388215
C22	H41	1.082581
C23	C24	1.388162
C23	H42	1.082498
C24	H43	1.081949

Solvation input


CPCM Dielectric	-0.02362932Eh
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	-1054.07404895	Eh
Nuclear Repulsion	1931.43918305	Eh
Electronic Energy	-2985.51323200	Eh
One Electron Energy	-5270.24804104	Eh
Two Electron Energy	2284.73480904	Eh
Potential Energy	-2103.56051294	Eh
Kinetic Energy	1049.48646399	Eh
Virial Ratio	2.00437127
Dispersion correction	-0.019675828	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.47813	-6.20957	0.26856
y	0.08624	-0.34279	-0.25655
z	6.20642	-5.23110	0.97532
μ [Debye]			2.65273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07404895	Eh
Final Single Point Energy	-1054.09372478
CPCM Dielectric	-0.02362932	Eh
Nuclear Repulsion	1931.43918305	Eh
Dispersion correction	-0.019675828	Eh

Report data

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