Pyriproxyfen_CONF300_gas

Title:	Pyriproxyfen_CONF300_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349308
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_CONF300_gas
O	2.282381	1.678931	0.455237
O	3.593507	-0.833151	0.213646
O	-3.157188	2.482326	0.251911
N	2.451954	-2.766104	-0.260546
C	3.003941	-0.210069	-0.922831
C	3.061759	1.284300	-0.645082
C	3.764116	-0.554045	-2.191360
C	0.946943	1.823920	0.319802
C	0.239537	1.672550	-0.869528
C	0.252290	2.172337	1.476997
C	-1.813440	2.223181	0.256550
C	3.265453	-2.089952	0.519718
C	-1.132555	1.880920	-0.898844
C	-1.115874	2.363731	1.447520
C	-4.023445	1.546788	-0.224187
C	3.828747	-2.620933	1.686682
C	-5.246059	2.013933	-0.692132
C	-3.749890	0.183745	-0.223469
C	3.501797	-3.914091	2.023596
C	2.143400	-4.013813	0.082688
C	2.636550	-4.640414	1.207535
C	-6.191590	1.116238	-1.158740
C	-4.705324	-0.701697	-0.700458
C	-5.926635	-0.245881	-1.171543
H	1.966795	-0.542613	-1.024167
H	4.087346	1.565855	-0.397654
H	2.792062	1.837904	-1.552018
H	3.306233	-0.066994	-3.053564
H	4.804420	-0.230159	-2.132849
H	3.745382	-1.626794	-2.372780
H	0.730685	1.402045	-1.793818
H	0.799443	2.288357	2.403215
H	-1.667040	1.769548	-1.833663
H	-1.648021	2.632103	2.350718
H	4.490362	-2.019937	2.294636
H	-5.446016	3.077428	-0.684730
H	-2.805057	-0.190032	0.148295
H	3.914828	-4.359441	2.919192
H	1.467495	-4.533645	-0.586724
H	2.357549	-5.657696	1.440891
H	-7.140767	1.487719	-1.522141
H	-4.487818	-1.761761	-0.696449
H	-6.665198	-0.943695	-1.541623

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	1.350096
O1	C6	1.404943
O2	C5	1.423868
O2	C12	1.334484
O3	C11	1.368516
O3	C15	1.360993
N4	C12	1.314448
N4	C20	1.330336
C5	C6	1.521061
C5	H25	1.093858
C5	C7	1.518338
C6	H26	1.091935
C6	H27	1.096242
C7	H30	1.088143
C7	H28	1.090996
C7	H29	1.091127
C8	C9	1.392064
C8	C10	1.393929
C9	C13	1.388133
C9	H31	1.081070
C10	H32	1.081997
C10	C14	1.381801
C11	C14	1.387358
C11	C13	1.384082
C12	C16	1.400373
C13	H33	1.082573
C14	H34	1.082114
C15	C18	1.390223
C15	C17	1.389958
C16	C19	1.375742
C16	H35	1.080990
C17	H36	1.082155
C17	C22	1.384777
C18	C23	1.387220
C18	H37	1.081955
C19	H38	1.082138
C19	C21	1.393612
C20	H39	1.084060
C20	C21	1.378806
C21	H40	1.080351
C22	C24	1.387708
C22	H41	1.082125
C23	H42	1.082156
C23	C24	1.386106
C24	H43	1.081378

Total SCF energy

	Value	Units
Total Energy	-1054.05583203	Eh
Nuclear Repulsion	1886.97978582	Eh
Electronic Energy	-2941.03561786	Eh
One Electron Energy	-5180.00766118	Eh
Two Electron Energy	2238.97204332	Eh
Potential Energy	-2103.58486430	Eh
Kinetic Energy	1049.52903227	Eh
Virial Ratio	2.00431317
Dispersion correction	-0.018065816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63452	-4.08014	0.55438
y	-5.47836	4.78417	-0.69419
z	-6.88701	6.59924	-0.28777
μ [Debye]			2.37362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05583203	Eh
Final Single Point Energy	-1054.07389785
Nuclear Repulsion	1886.97978582	Eh
Dispersion correction	-0.018065816	Eh

Report data

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