Pyriproxyfen_CONF59_octanol

Title:	Pyriproxyfen_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349124
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_CONF59_octanol
O	2.597872	1.378852	0.384773
O	3.736026	-1.046820	-0.521673
O	-2.888317	1.593655	0.785025
N	1.607842	-1.684988	0.083398
C	3.235419	-0.095385	-1.465625
C	3.308183	1.288161	-0.834500
C	4.111937	-0.165788	-2.697312
C	1.245389	1.438117	0.386842
C	0.629301	1.227178	1.618430
C	0.458545	1.703102	-0.729218
C	-1.529600	1.515852	0.611350
C	2.900326	-1.667574	0.322932
C	-0.748761	1.257200	1.729427
C	-0.924643	1.749842	-0.612740
C	-3.733023	0.955525	-0.075979
C	3.484369	-2.303266	1.424125
C	-3.404044	-0.227780	-0.728637
C	-4.990604	1.523934	-0.243443
C	2.652242	-2.970364	2.296150
C	0.815608	-2.326021	0.940467
C	1.278614	-2.984979	2.060117
C	-4.341074	-0.827020	-1.559599
C	-5.919125	0.907386	-1.068156
C	-5.598540	-0.266629	-1.736949
H	2.207504	-0.344527	-1.735025
H	4.344986	1.515806	-0.578550
H	2.985934	2.045181	-1.556168
H	4.070667	-1.158011	-3.146430
H	3.766258	0.548604	-3.444336
H	5.153214	0.064805	-2.466584
H	1.236837	1.016598	2.490032
H	0.894176	1.880510	-1.703016
H	-1.218738	1.079629	2.688834
H	-1.519745	1.967380	-1.491069
H	4.554589	-2.261395	1.577933
H	-2.432166	-0.686399	-0.596028
H	-5.236379	2.444152	0.272502
H	3.067148	-3.469830	3.162130
H	-0.244252	-2.307748	0.712126
H	0.593939	-3.490959	2.726106
H	-4.080997	-1.747084	-2.067717
H	-6.896424	1.355880	-1.193878
H	-6.321971	-0.741915	-2.386383

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	1.413999
O1	C8	1.353782
O2	C12	1.340555
O2	C5	1.430693
O3	C11	1.371980
O3	C15	1.364575
N4	C20	1.331588
N4	C12	1.314608
C5	C7	1.513371
C5	C6	1.522437
C5	H25	1.091447
C6	H26	1.091922
C6	H27	1.094408
C7	H29	1.089906
C7	H30	1.091177
C7	H28	1.089916
C8	C9	1.393151
C8	C10	1.391018
C9	C13	1.382851
C9	H31	1.083113
C10	C14	1.388870
C10	H32	1.081448
C11	C13	1.388059
C11	C14	1.385323
C12	C16	1.399227
C13	H33	1.082992
C14	H34	1.083019
C15	C17	1.390827
C15	C18	1.390195
C16	H35	1.082026
C16	C19	1.377637
C17	H36	1.082803
C17	C22	1.388385
C18	H37	1.083239
C18	C23	1.386519
C19	H38	1.082375
C19	C21	1.393836
C20	C21	1.379209
C20	H39	1.084332
C21	H40	1.080896
C22	C24	1.388060
C22	H41	1.082747
C23	C24	1.388658
C23	H42	1.082620
C24	H43	1.082134

Solvation input


CPCM Dielectric	-0.02516481Eh
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	-1054.07513806	Eh
Nuclear Repulsion	1973.65747228	Eh
Electronic Energy	-3027.73261034	Eh
One Electron Energy	-5354.77392634	Eh
Two Electron Energy	2327.04131600	Eh
Potential Energy	-2103.56317885	Eh
Kinetic Energy	1049.48804079	Eh
Virial Ratio	2.00437080
Dispersion correction	-0.021402733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.80790	-4.30261	0.50529
y	-2.22174	1.84602	-0.37572
z	-8.09533	7.41244	-0.68288
μ [Debye]			2.36102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07513806	Eh
Final Single Point Energy	-1054.09654079
CPCM Dielectric	-0.02516481	Eh
Nuclear Repulsion	1973.65747228	Eh
Dispersion correction	-0.021402733	Eh

Report data

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