Pyriproxyfen_CONF35_octanol

Title:	Pyriproxyfen_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349171
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_CONF35_octanol
O	2.557962	2.017268	-0.641860
O	2.977874	-0.415403	1.051511
O	-2.465126	-0.229304	-0.699829
N	2.866492	-1.551352	-0.951604
C	4.010417	0.458256	0.579074
C	3.450590	1.866298	0.447802
C	5.138958	0.421230	1.589302
C	1.298533	1.510341	-0.571611
C	0.525726	1.480210	0.584536
C	0.765695	1.017262	-1.758035
C	-1.264371	0.424420	-0.624809
C	2.403215	-1.327400	0.257700
C	-0.746732	0.926541	0.560654
C	-0.513534	0.489796	-1.789441
C	-3.564300	0.197188	-0.015856
C	1.305482	-2.008342	0.798780
C	-4.461919	-0.788897	0.376802
C	-3.836453	1.537135	0.234723
C	0.676539	-2.944182	0.009237
C	2.247467	-2.462422	-1.702494
C	1.150112	-3.182658	-1.280402
C	-5.637260	-0.432258	1.018966
C	-5.012958	1.877514	0.888800
C	-5.917224	0.901666	1.284019
H	4.372369	0.119683	-0.393252
H	3.007398	2.191635	1.394485
H	4.277761	2.545053	0.234980
H	5.958938	1.061306	1.263564
H	4.813474	0.763608	2.573295
H	5.531452	-0.590659	1.692126
H	0.902890	1.861526	1.523835
H	1.362546	1.040939	-2.661300
H	-1.316983	0.879995	1.479899
H	-0.917157	0.099752	-2.715516
H	0.967301	-1.790396	1.803029
H	-4.238999	-1.828418	0.170157
H	-3.149767	2.313259	-0.078509
H	-0.181064	-3.483751	0.390363
H	2.656372	-2.616160	-2.694801
H	0.680235	-3.905852	-1.931796
H	-6.334135	-1.204828	1.317678
H	-5.223896	2.921201	1.083595
H	-6.833007	1.177840	1.789800

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	1.416665
O1	C8	1.359438
O2	C12	1.338696
O2	C5	1.432697
O3	C11	1.369232
O3	C15	1.363047
N4	C12	1.314228
N4	C20	1.333070
C5	C7	1.515103
C5	C6	1.520928
C5	H25	1.091356
C6	H27	1.090969
C6	H26	1.094747
C7	H29	1.091515
C7	H28	1.090032
C7	H30	1.090203
C8	C10	1.390915
C8	C9	1.390976
C9	C13	1.387901
C9	H31	1.081636
C10	H32	1.082903
C10	C14	1.384064
C11	C13	1.387587
C11	C14	1.387227
C12	C16	1.400524
C13	H33	1.082758
C14	H34	1.082895
C15	C17	1.390059
C15	C18	1.390077
C16	H35	1.081842
C16	C19	1.376497
C17	H36	1.083051
C17	C22	1.385999
C18	C23	1.388466
C18	H37	1.082599
C19	H38	1.082532
C19	C21	1.394386
C20	H39	1.084210
C20	C21	1.378800
C21	H40	1.080790
C22	H41	1.082464
C22	C24	1.388519
C23	H42	1.082461
C23	C24	1.387867
C24	H43	1.082010

Solvation input


CPCM Dielectric	-0.02457210Eh
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	-1054.07257728	Eh
Nuclear Repulsion	2006.69772172	Eh
Electronic Energy	-3060.77029900	Eh
One Electron Energy	-5421.10829356	Eh
Two Electron Energy	2360.33799457	Eh
Potential Energy	-2103.56230468	Eh
Kinetic Energy	1049.48972740	Eh
Virial Ratio	2.00436674
Dispersion correction	-0.022878068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01671	-5.91062	0.10608
y	1.39689	-1.39424	0.00265
z	5.90281	-4.95111	0.95170
μ [Debye]			2.43402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07257728	Eh
Final Single Point Energy	-1054.09545535
CPCM Dielectric	-0.0245721	Eh
Nuclear Repulsion	2006.69772172	Eh
Dispersion correction	-0.022878068	Eh

Report data

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