Pyriproxyfen_CONF410_water

Title:	Pyriproxyfen_CONF410_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349030
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_CONF410_water
O	1.172044	-0.087933	-0.284672
O	3.684509	-0.901470	0.489668
O	-3.658239	2.353190	0.731774
N	4.651382	-2.736446	-0.515218
C	3.484048	-0.284017	-0.786020
C	2.322890	0.668168	-0.615614
C	4.726212	0.466742	-1.225450
C	0.010370	0.569445	-0.065352
C	-1.077820	-0.215208	0.319307
C	-0.151424	1.943636	-0.198140
C	-2.461901	1.739058	0.430559
C	4.315747	-2.081262	0.575621
C	-2.305678	0.364843	0.570671
C	-1.393148	2.522344	0.043580
C	-4.790033	1.978565	0.058176
C	4.569929	-2.555211	1.867731
C	-4.766428	1.438226	-1.222038
C	-5.997994	2.201214	0.708325
C	5.206722	-3.769745	1.993011
C	5.265730	-3.912874	-0.373794
C	5.569602	-4.475524	0.846726
C	-5.965757	1.113356	-1.842335
C	-7.186611	1.878136	0.072206
C	-7.178314	1.327317	-1.202852
H	3.222066	-1.039905	-1.529507
H	2.543043	1.404957	0.165701
H	2.177571	1.209224	-1.556367
H	4.553503	0.942111	-2.191113
H	4.994533	1.243459	-0.507987
H	5.576241	-0.204318	-1.338371
H	-0.953111	-1.284832	0.429258
H	0.666001	2.585118	-0.495126
H	-3.137633	-0.255056	0.879393
H	-1.514672	3.592285	-0.065540
H	4.273689	-1.978158	2.733290
H	-3.831494	1.271567	-1.740918
H	-6.003854	2.624592	1.704651
H	5.423586	-4.167269	2.975776
H	5.531827	-4.421294	-1.292948
H	6.073637	-5.429580	0.903620
H	-5.944655	0.692069	-2.838789
H	-8.124547	2.052095	0.583033
H	-8.107414	1.070314	-1.693291

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	1.416213
O1	C8	1.352676
O2	C5	1.431367
O2	C12	1.340805
O3	C11	1.378083
O3	C15	1.369319
N4	C20	1.334694
N4	C12	1.315996
C5	H25	1.092142
C5	C6	1.511285
C5	C7	1.516479
C6	H26	1.096257
C6	H27	1.094932
C7	H28	1.090096
C7	H30	1.088863
C7	H29	1.090889
C8	C9	1.395636
C8	C10	1.390040
C9	H31	1.082468
C9	C13	1.381042
C10	H32	1.080687
C10	C14	1.391118
C11	C14	1.380407
C11	C13	1.390145
C12	C16	1.399566
C13	H33	1.082466
C14	H34	1.082335
C15	C17	1.389774
C15	C18	1.389761
C16	C19	1.377060
C16	H35	1.081638
C17	C22	1.388776
C17	H36	1.082180
C18	H37	1.082566
C18	C23	1.386303
C19	H38	1.082073
C19	C21	1.394193
C20	H39	1.083579
C20	C21	1.377891
C21	H40	1.080514
C22	H41	1.082058
C22	C24	1.387448
C23	H42	1.082095
C23	C24	1.388972
C24	H43	1.081577

Solvation input


CPCM Dielectric	-0.02966287Eh
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	-1054.06943917	Eh
Nuclear Repulsion	1817.20079478	Eh
Electronic Energy	-2871.27023395	Eh
One Electron Energy	-5041.79722834	Eh
Two Electron Energy	2170.52699438	Eh
Potential Energy	-2103.54552974	Eh
Kinetic Energy	1049.47609056	Eh
Virial Ratio	2.00437680
Dispersion correction	-0.016990651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.11042	-6.15519	0.95522
y	0.22896	-0.37015	-0.14120
z	-4.69118	4.38954	-0.30164
μ [Debye]			2.57133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06943917	Eh
Final Single Point Energy	-1054.08642983
CPCM Dielectric	-0.02966287	Eh
Nuclear Repulsion	1817.20079478	Eh
Dispersion correction	-0.016990651	Eh

Report data

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