Pyriproxyfen_CONF308_octanol

Title:	Pyriproxyfen_CONF308_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349181
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_CONF308_octanol
O	2.252455	1.629432	0.410737
O	3.631825	-0.818827	0.164268
O	-3.190730	2.439449	0.314576
N	2.447956	-2.761277	-0.171733
C	3.015890	-0.224295	-0.982432
C	3.024298	1.270637	-0.719089
C	3.789353	-0.558734	-2.242087
C	0.910905	1.760105	0.304232
C	0.183309	1.616455	-0.874822
C	0.236343	2.085918	1.480404
C	-1.848534	2.155250	0.295011
C	3.337233	-2.075276	0.512634
C	-1.190084	1.822886	-0.877014
C	-1.134078	2.275800	1.477879
C	-4.085390	1.543611	-0.193904
C	4.011756	-2.588731	1.627799
C	-5.265464	2.068034	-0.708201
C	-3.878237	0.168593	-0.168320
C	3.717173	-3.875482	2.019610
C	2.167801	-4.002430	0.226402
C	2.770252	-4.610802	1.307383
C	-6.241672	1.211067	-1.193609
C	-4.862548	-0.675703	-0.664763
C	-6.044786	-0.163813	-1.181048
H	1.988961	-0.586543	-1.077138
H	4.041211	1.602271	-0.498453
H	2.704654	1.808671	-1.616231
H	4.816571	-0.192747	-2.189573
H	3.817204	-1.634495	-2.414179
H	3.310926	-0.101325	-3.109280
H	0.657168	1.357357	-1.811566
H	0.792977	2.190003	2.403566
H	-1.735269	1.725677	-1.807963
H	-1.646283	2.528844	2.397839
H	4.738379	-1.986178	2.156942
H	-5.415183	3.140874	-0.725255
H	-2.966332	-0.249935	0.238748
H	4.220704	-4.308027	2.874970
H	1.428221	-4.534069	-0.362173
H	2.512643	-5.623090	1.585701
H	-7.157921	1.625624	-1.594509
H	-4.699114	-1.745920	-0.640525
H	-6.806794	-0.829246	-1.565451

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	1.352100
O1	C6	1.414561
O2	C5	1.431001
O2	C12	1.336715
O3	C11	1.372094
O3	C15	1.364366
N4	C12	1.315207
N4	C20	1.333214
C5	C6	1.517973
C5	H25	1.093058
C5	C7	1.515528
C6	H26	1.092142
C6	H27	1.093854
C7	H29	1.089795
C7	H30	1.090935
C7	H28	1.091733
C8	C10	1.394478
C8	C9	1.392910
C9	H31	1.081279
C9	C13	1.388822
C10	H32	1.083007
C10	C14	1.383516
C11	C13	1.384798
C11	C14	1.387140
C12	C16	1.400789
C13	H33	1.083209
C14	H34	1.082918
C15	C18	1.390770
C15	C17	1.389998
C16	C19	1.376962
C16	H35	1.082148
C17	H36	1.083371
C17	C22	1.386721
C18	C23	1.388582
C18	H37	1.082793
C19	H38	1.082719
C19	C21	1.394497
C20	H39	1.084453
C20	C21	1.378979
C21	H40	1.080995
C22	H41	1.082631
C22	C24	1.388963
C23	H42	1.082895
C23	C24	1.387901
C24	H43	1.082231

Solvation input


CPCM Dielectric	-0.02527443Eh
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	-1054.07728803	Eh
Nuclear Repulsion	1880.82180960	Eh
Electronic Energy	-2934.89909763	Eh
One Electron Energy	-5168.78183789	Eh
Two Electron Energy	2233.88274026	Eh
Potential Energy	-2103.54724445	Eh
Kinetic Energy	1049.46995641	Eh
Virial Ratio	2.00439015
Dispersion correction	-0.017995695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74397	-4.07267	0.67130
y	-5.30270	4.37289	-0.92981
z	-7.11590	6.47826	-0.63765
μ [Debye]			3.33527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07728803	Eh
Final Single Point Energy	-1054.09528373
CPCM Dielectric	-0.02527443	Eh
Nuclear Repulsion	1880.8218096	Eh
Dispersion correction	-0.017995695	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License