Pyriproxyfen_CONF504_water

Title:	Pyriproxyfen_CONF504_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349012
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_CONF504_water
O	1.356267	0.460199	0.156348
O	3.255909	-1.553291	0.167239
O	-3.640133	2.753340	0.438502
N	5.220058	-2.440293	-0.646106
C	3.312532	-0.501874	-0.802797
C	1.884604	-0.067046	-1.046062
C	4.212121	0.625890	-0.330713
C	0.107891	0.978950	0.149898
C	-0.340280	1.520785	1.353797
C	-0.727656	1.004864	-0.963440
C	-2.426619	2.112431	0.327877
C	4.230525	-2.471904	0.220402
C	-1.603194	2.077165	1.444721
C	-1.989614	1.578662	-0.872497
C	-4.789170	2.119073	0.049776
C	4.116252	-3.440722	1.224054
C	-4.937085	0.736873	0.058742
C	-5.848744	2.938880	-0.321692
C	5.095598	-4.405534	1.300753
C	6.160195	-3.383464	-0.555964
C	6.151085	-4.384714	0.390334
C	-6.154448	0.183870	-0.317091
C	-7.060213	2.371356	-0.685558
C	-7.219258	0.991473	-0.690999
H	3.681138	-0.891705	-1.754570
H	1.887431	0.687767	-1.839318
H	1.285850	-0.916035	-1.393831
H	4.177033	1.448556	-1.044380
H	3.910433	1.010063	0.642579
H	5.247263	0.299097	-0.258827
H	0.305586	1.501559	2.222773
H	-0.417064	0.595942	-1.914893
H	-1.943881	2.493831	2.384064
H	-2.622195	1.606078	-1.750999
H	3.281424	-3.423567	1.911592
H	-4.122234	0.089808	0.356538
H	-5.721994	4.014307	-0.322216
H	5.041766	-5.170317	2.064273
H	6.959812	-3.325175	-1.285020
H	6.940175	-5.122393	0.419532
H	-6.267007	-0.892491	-0.309801
H	-7.880894	3.014911	-0.974494
H	-8.163264	0.550750	-0.982175

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	1.415245
O1	C8	1.351883
O2	C5	1.431661
O2	C12	1.340355
O3	C15	1.368827
O3	C11	1.376815
N4	C12	1.315679
N4	C20	1.334749
C5	C7	1.517885
C5	H25	1.092571
C5	C6	1.512360
C6	H26	1.094991
C6	H27	1.095551
C7	H30	1.087879
C7	H29	1.088991
C7	H28	1.089647
C8	C9	1.394208
C8	C10	1.392240
C9	H31	1.082881
C9	C13	1.383032
C10	C14	1.389263
C10	H32	1.081179
C11	C14	1.384478
C11	C13	1.388025
C12	C16	1.399637
C13	H33	1.082610
C14	H34	1.082902
C15	C18	1.390241
C15	C17	1.390121
C16	H35	1.081638
C16	C19	1.376904
C17	H36	1.082293
C17	C22	1.388897
C18	H37	1.082871
C18	C23	1.386412
C19	H38	1.082014
C19	C21	1.394041
C20	C21	1.377703
C20	H39	1.083655
C21	H40	1.080595
C22	H41	1.082255
C22	C24	1.387750
C23	H42	1.082203
C23	C24	1.389029
C24	H43	1.081743

Solvation input


CPCM Dielectric	-0.02903676Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06814729	Eh
Nuclear Repulsion	1814.03658095	Eh
Electronic Energy	-2868.10472824	Eh
One Electron Energy	-5035.35729477	Eh
Two Electron Energy	2167.25256653	Eh
Potential Energy	-2103.53541373	Eh
Kinetic Energy	1049.46726644	Eh
Virial Ratio	2.00438402
Dispersion correction	-0.017131091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26080	-4.78540	0.47540
y	-2.09860	1.03434	-1.06426
z	-3.50044	2.81581	-0.68463
μ [Debye]			3.43602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06814729	Eh
Final Single Point Energy	-1054.08527838
CPCM Dielectric	-0.02903676	Eh
Nuclear Repulsion	1814.03658095	Eh
Dispersion correction	-0.017131091	Eh

Report data

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