Pyriproxyfen_CONF120_octanol

Title:	Pyriproxyfen_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349222
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_CONF120_octanol
O	2.392157	1.977129	-0.131168
O	2.732866	-0.855600	0.908669
O	-2.901753	0.723017	-1.003498
N	3.667837	-2.031163	-0.831536
C	3.749784	0.144947	0.787116
C	3.480732	1.102997	-0.365588
C	3.822354	0.840127	2.130978
C	1.114353	1.591455	-0.359121
C	0.130258	2.400597	0.208261
C	0.725247	0.506261	-1.137082
C	-1.592589	1.023673	-0.732506
C	2.714705	-1.894526	0.065308
C	-1.212852	2.131271	0.016181
C	-0.622899	0.219442	-1.305970
C	-3.864841	0.848844	-0.045412
C	1.647703	-2.791763	0.195456
C	-3.631903	0.606645	1.304102
C	-5.137319	1.188040	-0.489370
C	1.605526	-3.865603	-0.665849
C	3.613033	-3.078213	-1.655282
C	2.609498	-4.022520	-1.620584
C	-4.681017	0.726706	2.205181
C	-6.177823	1.290580	0.421304
C	-5.954978	1.069289	1.773605
H	4.711430	-0.330683	0.574200
H	4.354940	1.749391	-0.462233
H	3.383748	0.569785	-1.314217
H	4.573551	1.630123	2.101300
H	2.871542	1.289675	2.418298
H	4.115551	0.137473	2.911229
H	0.423634	3.258827	0.800127
H	1.443386	-0.133557	-1.630094
H	-1.952040	2.789051	0.455846
H	-0.914468	-0.635927	-1.902683
H	0.885316	-2.635490	0.946857
H	-2.647773	0.328291	1.659133
H	-5.308255	1.367146	-1.543677
H	0.794486	-4.579333	-0.599110
H	4.415825	-3.154651	-2.380037
H	2.606565	-4.850041	-2.315941
H	-4.495057	0.545443	3.256109
H	-7.166850	1.553469	0.068549
H	-6.766368	1.159812	2.483617

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	1.354064
O1	C6	1.415647
O2	C12	1.338266
O2	C5	1.431779
O3	C11	1.370307
O3	C15	1.364295
N4	C20	1.333370
N4	C12	1.315849
C5	C7	1.514763
C5	C6	1.522818
C5	H25	1.093764
C6	H27	1.092528
C6	H26	1.091515
C7	H30	1.090174
C7	H29	1.090270
C7	H28	1.090537
C8	C9	1.394660
C8	C10	1.390781
C9	C13	1.383248
C9	H31	1.083021
C10	C14	1.388627
C10	H32	1.080811
C11	C13	1.389786
C11	C14	1.384177
C12	C16	1.400166
C13	H33	1.082764
C14	H34	1.082929
C15	C17	1.390722
C15	C18	1.389731
C16	H35	1.081785
C16	C19	1.377228
C17	H36	1.082608
C17	C22	1.388164
C18	C23	1.386539
C18	H37	1.082987
C19	C21	1.394310
C19	H38	1.082428
C20	H39	1.084245
C20	C21	1.378406
C21	H40	1.080889
C22	H41	1.082537
C22	C24	1.388019
C23	C24	1.388289
C23	H42	1.082461
C24	H43	1.081973

Solvation input


CPCM Dielectric	-0.02270598Eh
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	-1054.07454871	Eh
Nuclear Repulsion	1939.48005439	Eh
Electronic Energy	-2993.55460310	Eh
One Electron Energy	-5286.11870636	Eh
Two Electron Energy	2292.56410327	Eh
Potential Energy	-2103.55361737	Eh
Kinetic Energy	1049.47906866	Eh
Virial Ratio	2.00437882
Dispersion correction	-0.020443291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03738	-4.60037	0.43701
y	-0.01657	-0.70672	-0.72328
z	5.22852	-5.02995	0.19857
μ [Debye]			2.20646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07454871	Eh
Final Single Point Energy	-1054.094992
CPCM Dielectric	-0.02270598	Eh
Nuclear Repulsion	1939.48005439	Eh
Dispersion correction	-0.020443291	Eh

Report data

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