Pyriproxyfen_CONF283_water

Title:	Pyriproxyfen_CONF283_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349058
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_CONF283_water
O	1.687006	1.325922	0.909338
O	3.694812	-0.601789	0.593379
O	-3.386137	0.353028	-1.013396
N	3.405763	-2.510738	-0.664943
C	3.330371	0.216346	-0.523112
C	2.814170	1.512967	0.073063
C	4.525045	0.486235	-1.416084
C	0.468546	1.089451	0.362692
C	-0.534498	0.716739	1.258725
C	0.163965	1.211888	-0.988302
C	-2.122627	0.623040	-0.533511
C	3.785378	-1.931838	0.454286
C	-1.821751	0.481275	0.815834
C	-1.136007	0.987678	-1.428677
C	-4.448569	1.056660	-0.511782
C	4.284931	-2.637034	1.555018
C	-4.326343	2.338141	0.012319
C	-5.691844	0.439600	-0.582616
C	4.379604	-4.006963	1.452191
C	3.503598	-3.839344	-0.745362
C	3.980403	-4.634984	0.273496
C	-5.460064	2.991458	0.476405
C	-6.815350	1.108719	-0.121946
C	-6.706342	2.384443	0.416476
H	2.543897	-0.276828	-1.098463
H	3.579248	1.957465	0.712079
H	2.612593	2.230131	-0.727015
H	4.224583	1.103126	-2.263067
H	5.313029	1.012515	-0.875509
H	4.940885	-0.437605	-1.815200
H	-0.297834	0.608009	2.309564
H	0.909700	1.491033	-1.719509
H	-2.586697	0.185468	1.522916
H	-1.369009	1.094178	-2.480340
H	4.586202	-2.112679	2.451829
H	-3.364539	2.831781	0.060052
H	-5.774996	-0.557591	-0.996071
H	4.763728	-4.585561	2.281880
H	3.183235	-4.281088	-1.681471
H	4.040574	-5.707118	0.153806
H	-5.361255	3.988149	0.885953
H	-7.780577	0.622792	-0.178138
H	-7.583600	2.900556	0.782266

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	1.415924
O1	C8	1.356239
O2	C5	1.431333
O2	C12	1.340365
O3	C15	1.369480
O3	C11	1.378279
N4	C12	1.316019
N4	C20	1.334628
C5	C6	1.517601
C5	C7	1.515746
C5	H25	1.092150
C6	H27	1.093198
C6	H26	1.091451
C7	H29	1.090922
C7	H30	1.088897
C7	H28	1.090051
C8	C10	1.390304
C8	C9	1.395667
C9	H31	1.082633
C9	C13	1.381527
C10	H32	1.081067
C10	C14	1.390729
C11	C14	1.381196
C11	C13	1.389732
C12	C16	1.399452
C13	H33	1.082871
C14	H34	1.082417
C15	C17	1.389897
C15	C18	1.389789
C16	H35	1.081657
C16	C19	1.377041
C17	H36	1.082139
C17	C22	1.388352
C18	H37	1.082705
C18	C23	1.386435
C19	H38	1.081994
C19	C21	1.393949
C20	C21	1.377845
C20	H39	1.083545
C21	H40	1.080471
C22	H41	1.082075
C22	C24	1.387540
C23	C24	1.388975
C23	H42	1.082102
C24	H43	1.081553

Solvation input


CPCM Dielectric	-0.03028486Eh
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	-1054.06763769	Eh
Nuclear Repulsion	1865.48687233	Eh
Electronic Energy	-2919.55451002	Eh
One Electron Energy	-5138.47051970	Eh
Two Electron Energy	2218.91600967	Eh
Potential Energy	-2103.54122685	Eh
Kinetic Energy	1049.47358915	Eh
Virial Ratio	2.00437748
Dispersion correction	-0.018051389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65172	-5.70817	0.94355
y	2.42557	-2.32417	0.10140
z	-2.47279	2.41541	-0.05738
μ [Debye]			2.41653

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06763769	Eh
Final Single Point Energy	-1054.08568908
CPCM Dielectric	-0.03028486	Eh
Nuclear Repulsion	1865.48687233	Eh
Dispersion correction	-0.018051389	Eh

Report data

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