Pyriproxyfen_CONF521_water

Title:	Pyriproxyfen_CONF521_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349008
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_CONF521_water
O	1.268677	0.306958	0.056102
O	3.251311	-1.614339	0.295983
O	-3.637242	2.802776	0.174760
N	5.224720	-2.526776	-0.465980
C	3.176824	-0.779628	-0.864980
C	1.716470	-0.438934	-1.059541
C	4.056930	0.447850	-0.716019
C	0.035237	0.860656	0.021096
C	-0.864482	0.710406	-1.030113
C	-0.326429	1.631788	1.125132
C	-2.451562	2.105869	0.117455
C	4.315785	-2.409474	0.478618
C	-2.101567	1.341004	-0.982503
C	-1.565426	2.244071	1.177042
C	-4.814723	2.169032	-0.121694
C	4.380102	-3.093626	1.697642
C	-5.815621	2.947941	-0.689263
C	-5.041805	0.828585	0.167899
C	5.455508	-3.927138	1.910888
C	6.259712	-3.338306	-0.241028
C	6.428008	-4.059324	0.920942
C	-7.050819	2.380819	-0.965417
C	-6.280260	0.273368	-0.123070
C	-7.288866	1.040774	-0.690062
H	3.480468	-1.343841	-1.750176
H	1.628827	0.140033	-1.984064
H	1.122844	-1.351965	-1.179550
H	5.108366	0.174534	-0.658286
H	3.933691	1.095321	-1.583830
H	3.808149	1.023589	0.174611
H	-0.624797	0.116098	-1.901052
H	0.368741	1.749175	1.946905
H	-2.782826	1.227853	-1.816380
H	-1.837352	2.841657	2.037948
H	3.605373	-2.963504	2.441218
H	-5.626525	3.991358	-0.908613
H	-4.269500	0.218495	0.618620
H	5.541130	-4.471297	2.842133
H	6.989562	-3.405954	-1.038951
H	7.287465	-4.700974	1.052021
H	-7.827505	2.992021	-1.406365
H	-6.455310	-0.770326	0.103041
H	-8.251118	0.599705	-0.912767

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	1.414755
O1	C8	1.352472
O2	C5	1.431826
O2	C12	1.341156
O3	C11	1.376517
O3	C15	1.369663
N4	C20	1.334314
N4	C12	1.316126
C5	C7	1.517721
C5	C6	1.512138
C5	H25	1.092752
C6	H26	1.094361
C6	H27	1.095637
C7	H28	1.087912
C7	H30	1.089307
C7	H29	1.089726
C8	C9	1.391801
C8	C10	1.394397
C9	C13	1.389352
C9	H31	1.081289
C10	H32	1.082752
C10	C14	1.383004
C11	C13	1.384710
C11	C14	1.388186
C12	C16	1.399364
C13	H33	1.082713
C14	H34	1.082687
C15	C17	1.389471
C15	C18	1.390046
C16	C19	1.377212
C16	H35	1.081685
C17	H36	1.082862
C17	C22	1.386940
C18	C23	1.388056
C18	H37	1.082504
C19	H38	1.081969
C19	C21	1.393995
C20	H39	1.083484
C20	C21	1.377812
C21	H40	1.080538
C22	H41	1.082240
C22	C24	1.388599
C23	H42	1.082158
C23	C24	1.388408
C24	H43	1.081697

Solvation input


CPCM Dielectric	-0.02903517Eh
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	-1054.06786605	Eh
Nuclear Repulsion	1813.02051167	Eh
Electronic Energy	-2867.08837772	Eh
One Electron Energy	-5033.35171933	Eh
Two Electron Energy	2166.26334161	Eh
Potential Energy	-2103.53680991	Eh
Kinetic Energy	1049.46894386	Eh
Virial Ratio	2.00438214
Dispersion correction	-0.017172430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.96801	-4.52170	0.44631
y	-2.48253	1.39808	-1.08444
z	-3.65043	3.14783	-0.50260
μ [Debye]			3.24298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06786605	Eh
Final Single Point Energy	-1054.08503848
CPCM Dielectric	-0.02903517	Eh
Nuclear Repulsion	1813.02051167	Eh
Dispersion correction	-0.017172430	Eh

Report data

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