Pyriproxyfen_CONF529_octanol

Title:	Pyriproxyfen_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349130
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_CONF529_octanol
O	2.186776	1.387681	-1.015826
O	2.828903	-0.822903	0.524763
O	-3.094004	2.541316	0.023845
N	3.898870	-2.639012	-0.391548
C	3.858653	0.045531	0.045242
C	3.215645	1.414489	-0.041080
C	5.046508	0.059857	0.986824
C	0.906760	1.669945	-0.684239
C	-0.081581	1.077494	-1.469771
C	0.531111	2.540752	0.332983
C	-1.787926	2.194461	-0.207896
C	2.895492	-2.137963	0.295566
C	-1.419655	1.345695	-1.244954
C	-0.814099	2.784335	0.578504
C	-4.066464	1.587780	0.094100
C	1.855740	-2.916947	0.817651
C	-5.353333	1.996887	-0.236322
C	-3.829637	0.283954	0.515512
C	1.898185	-4.275115	0.595043
C	3.921693	-3.955526	-0.601487
C	2.955165	-4.819859	-0.133093
C	-6.403842	1.097037	-0.147856
C	-4.891122	-0.608296	0.587758
C	-6.179070	-0.212340	0.256478
H	4.178521	-0.271013	-0.951091
H	2.845215	1.707473	0.944416
H	3.966543	2.148868	-0.342332
H	5.808958	0.746949	0.617700
H	4.757735	0.381696	1.988906
H	5.504166	-0.925822	1.062016
H	0.204963	0.407262	-2.270668
H	1.266020	3.047066	0.944755
H	-2.168543	0.886315	-1.878255
H	-1.099084	3.458081	1.376956
H	1.051014	-2.457081	1.375847
H	-5.526393	3.016522	-0.558292
H	-2.834550	-0.042837	0.789629
H	1.113079	-4.910586	0.984298
H	4.763616	-4.330188	-1.172726
H	3.022188	-5.880886	-0.328003
H	-7.403323	1.422986	-0.406116
H	-4.703022	-1.623521	0.913319
H	-6.999610	-0.915154	0.316491

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	1.417540
O1	C8	1.352059
O2	C5	1.429861
O2	C12	1.336543
O3	C15	1.363761
O3	C11	1.371077
N4	C12	1.315273
N4	C20	1.333343
C5	H25	1.093250
C5	C6	1.514911
C5	C7	1.515843
C6	H27	1.092663
C6	H26	1.092822
C7	H28	1.090724
C7	H29	1.091393
C7	H30	1.089343
C8	C10	1.390740
C8	C9	1.394588
C9	C13	1.383082
C9	H31	1.082938
C10	C14	1.388958
C10	H32	1.081994
C11	C13	1.389790
C11	C14	1.383732
C12	C16	1.400169
C13	H33	1.083020
C14	H34	1.082902
C15	C17	1.390172
C15	C18	1.390553
C16	H35	1.081963
C16	C19	1.376945
C17	H36	1.083176
C17	C22	1.386047
C18	H37	1.082650
C18	C23	1.388553
C19	H38	1.082467
C19	C21	1.394322
C20	H39	1.084214
C20	C21	1.378637
C21	H40	1.080861
C22	C24	1.388696
C22	H41	1.082545
C23	H42	1.082614
C23	C24	1.387565
C24	H43	1.082051

Solvation input


CPCM Dielectric	-0.02453017Eh
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	-1054.07535684	Eh
Nuclear Repulsion	1880.08116090	Eh
Electronic Energy	-2934.15651774	Eh
One Electron Energy	-5167.40826209	Eh
Two Electron Energy	2233.25174436	Eh
Potential Energy	-2103.56125864	Eh
Kinetic Energy	1049.48590180	Eh
Virial Ratio	2.00437305
Dispersion correction	-0.017848558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.30843	-6.82959	0.47884
y	-3.77012	3.01819	-0.75193
z	3.49052	-2.85179	0.63873
μ [Debye]			2.78750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07535684	Eh
Final Single Point Energy	-1054.09320539
CPCM Dielectric	-0.02453017	Eh
Nuclear Repulsion	1880.0811609	Eh
Dispersion correction	-0.017848558	Eh

Report data

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