Pyriproxyfen_CONF310_octanol

Title:	Pyriproxyfen_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349179
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_CONF310_octanol
O	2.349862	1.710585	0.441462
O	3.582349	-0.806989	0.064978
O	-3.124359	2.282006	0.612958
N	2.254671	-2.653770	-0.276563
C	2.960464	-0.136199	-1.035148
C	3.067056	1.345622	-0.722000
C	3.662601	-0.467369	-2.336805
C	1.001491	1.814435	0.395146
C	0.359033	2.001976	1.617737
C	0.238851	1.768825	-0.769281
C	-1.770178	2.088550	0.513091
C	3.220438	-2.053560	0.384612
C	-1.017376	2.131056	1.677940
C	-1.140078	1.916413	-0.708016
C	-3.986062	1.442365	-0.031418
C	3.913882	-2.652324	1.443600
C	-3.702691	0.102535	-0.273366
C	-5.211441	1.980466	-0.406420
C	3.553705	-3.930932	1.804976
C	1.915367	-3.890210	0.089399
C	2.526422	-4.575973	1.117493
C	-4.653751	-0.688673	-0.902850
C	-6.154843	1.174226	-1.024859
C	-5.880176	-0.162124	-1.283323
H	1.911956	-0.436722	-1.102291
H	4.107255	1.607772	-0.518982
H	2.758160	1.932983	-1.591797
H	4.704790	-0.142885	-2.324888
H	3.639262	-1.538627	-2.535732
H	3.162257	0.029617	-3.168865
H	0.944522	2.041127	2.527986
H	0.690149	1.628114	-1.741634
H	-1.505421	2.271619	2.634398
H	-1.712651	1.890923	-1.626954
H	4.704202	-2.117796	1.953720
H	-2.755998	-0.330418	0.023473
H	-5.422068	3.024408	-0.209490
H	4.068019	-4.427463	2.617726
H	1.114228	-4.350196	-0.478191
H	2.216438	-5.579554	1.372687
H	-4.428538	-1.730402	-1.092838
H	-7.107831	1.599190	-1.312998
H	-6.614820	-0.786989	-1.773772

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	1.353157
O1	C6	1.414641
O2	C5	1.430726
O2	C12	1.336819
O3	C11	1.371570
O3	C15	1.364826
N4	C12	1.315337
N4	C20	1.333356
C5	C6	1.518294
C5	H25	1.092791
C5	C7	1.515579
C6	H26	1.091766
C6	H27	1.094055
C7	H29	1.089821
C7	H30	1.090717
C7	H28	1.091600
C8	C10	1.392692
C8	C9	1.393791
C9	H31	1.082997
C9	C13	1.383759
C10	C14	1.388157
C10	H32	1.081175
C11	C14	1.384832
C11	C13	1.387585
C12	C16	1.400299
C13	H33	1.082939
C14	H34	1.083022
C15	C17	1.390677
C15	C18	1.389868
C16	C19	1.376648
C16	H35	1.081919
C17	H36	1.082492
C17	C22	1.388083
C18	H37	1.083033
C18	C23	1.386541
C19	H38	1.082416
C19	C21	1.394282
C20	H39	1.084237
C20	C21	1.378636
C21	H40	1.080920
C22	C24	1.387852
C22	H41	1.082597
C23	C24	1.388552
C23	H42	1.082499
C24	H43	1.081988

Solvation input


CPCM Dielectric	-0.02523024Eh
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	-1054.07721470	Eh
Nuclear Repulsion	1893.08603280	Eh
Electronic Energy	-2947.16324750	Eh
One Electron Energy	-5193.31686197	Eh
Two Electron Energy	2246.15361446	Eh
Potential Energy	-2103.56054846	Eh
Kinetic Energy	1049.48333376	Eh
Virial Ratio	2.00437728
Dispersion correction	-0.018177859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.48664	-3.86381	0.62283
y	-4.98332	4.07627	-0.90705
z	-7.82959	7.07608	-0.75352
μ [Debye]			3.38969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.0772147	Eh
Final Single Point Energy	-1054.09539256
CPCM Dielectric	-0.02523024	Eh
Nuclear Repulsion	1893.0860328	Eh
Dispersion correction	-0.018177859	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License