Pyriproxyfen_CONF1_octanol

Title:	Pyriproxyfen_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349238
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_CONF1_octanol
O	2.713696	1.641939	-1.115076
O	3.150133	-0.639119	0.781299
O	-2.456945	1.648275	0.784953
N	2.013173	-1.730715	-0.901267
C	4.120681	-0.106036	-0.127299
C	3.865494	1.377673	-0.335149
C	5.488678	-0.334365	0.484085
C	1.471802	1.636731	-0.575307
C	1.180903	1.778514	0.776740
C	0.422132	1.505196	-1.483811
C	-1.173762	1.609573	0.301720
C	2.122647	-1.386352	0.362220
C	-0.138666	1.749312	1.209231
C	-0.892045	1.506066	-1.055118
C	-3.389949	0.749510	0.359292
C	1.197064	-1.762797	1.344007
C	-3.072882	-0.515631	-0.122470
C	-4.718574	1.144424	0.469517
C	0.124779	-2.533083	0.955514
C	0.968034	-2.476688	-1.261494
C	-0.001908	-2.907779	-0.381805
C	-4.095396	-1.369957	-0.512808
C	-5.728237	0.274798	0.087403
C	-5.424435	-0.983690	-0.414415
H	4.056157	-0.620165	-1.087713
H	3.850620	1.907834	0.622564
H	4.697678	1.787123	-0.910737
H	6.265875	0.035382	-0.185599
H	5.597578	0.177155	1.442199
H	5.668000	-1.397992	0.640335
H	1.959441	1.893046	1.517606
H	0.641314	1.405030	-2.539658
H	-0.356029	1.842199	2.265999
H	-1.687108	1.414428	-1.784556
H	1.327165	-1.448200	2.370829
H	-2.044863	-0.846292	-0.196655
H	-4.956068	2.129145	0.852234
H	-0.612566	-2.840558	1.685936
H	0.913142	-2.742187	-2.311101
H	-0.830677	-3.511425	-0.724555
H	-3.842219	-2.352056	-0.891489
H	-6.759755	0.591136	0.174489
H	-6.214725	-1.655574	-0.722218

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	1.415896
O1	C8	1.354134
O2	C5	1.432373
O2	C12	1.337801
O3	C15	1.363621
O3	C11	1.371704
N4	C12	1.314142
N4	C20	1.333625
C5	C6	1.519774
C5	C7	1.515698
C5	H25	1.091278
C6	H27	1.091550
C6	H26	1.094763
C7	H30	1.089896
C7	H28	1.090516
C7	H29	1.091556
C8	C10	1.394449
C8	C9	1.390236
C9	H31	1.080797
C9	C13	1.388943
C10	H32	1.082999
C10	C14	1.382331
C11	C14	1.389636
C11	C13	1.383664
C12	C16	1.400828
C13	H33	1.082882
C14	H34	1.082868
C15	C18	1.390450
C15	C17	1.390398
C16	H35	1.081786
C16	C19	1.376249
C17	H36	1.082434
C17	C22	1.388442
C18	C23	1.386247
C18	H37	1.082844
C19	C21	1.394586
C19	H38	1.082467
C20	H39	1.084056
C20	C21	1.378579
C21	H40	1.081075
C22	H41	1.082597
C22	C24	1.387526
C23	H42	1.082443
C23	C24	1.388492
C24	H43	1.082002

Solvation input


CPCM Dielectric	-0.02457441Eh
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	-1054.07323807	Eh
Nuclear Repulsion	2024.88823022	Eh
Electronic Energy	-3078.96146828	Eh
One Electron Energy	-5457.20157248	Eh
Two Electron Energy	2378.24010420	Eh
Potential Energy	-2103.56275053	Eh
Kinetic Energy	1049.48951246	Eh
Virial Ratio	2.00436758
Dispersion correction	-0.023657219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35620	-6.84650	0.50970
y	-4.01633	3.37720	-0.63913
z	0.44112	-0.10210	0.33902
μ [Debye]			2.24948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07323807	Eh
Final Single Point Energy	-1054.09689529
CPCM Dielectric	-0.02457441	Eh
Nuclear Repulsion	2024.88823022	Eh
Dispersion correction	-0.023657219	Eh

Report data

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