Pyriproxyfen_CONF97_gas

Title:	Pyriproxyfen_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349241
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_CONF97_gas
O	2.431063	1.897819	-0.633398
O	3.119633	-0.292007	1.046578
O	-2.518351	-0.456727	-0.080531
N	3.152040	-1.946108	-0.544212
C	4.122570	0.435229	0.344607
C	3.554019	1.088559	-0.913377
C	4.667570	1.449831	1.330402
C	1.216366	1.295367	-0.534392
C	0.409025	1.649722	0.541016
C	0.737056	0.387395	-1.470898
C	-1.313214	0.173381	-0.239423
C	2.590654	-1.396061	0.509387
C	-0.849153	1.095336	0.690162
C	-0.524036	-0.170931	-1.321704
C	-3.648700	0.287641	0.066530
C	1.437439	-1.899649	1.120242
C	-3.802252	1.550466	-0.494063
C	-4.689412	-0.290468	0.783237
C	0.862620	-3.021465	0.571053
C	2.586724	-3.035897	-1.058158
C	1.445313	-3.615562	-0.546907
C	-5.000311	2.228313	-0.324965
C	-5.881874	0.396767	0.938050
C	-6.044349	1.660715	0.389152
H	4.923672	-0.239756	0.023530
H	4.316007	1.747164	-1.336128
H	3.335928	0.326948	-1.664698
H	5.484933	2.009964	0.876036
H	3.900599	2.160114	1.636764
H	5.055826	0.956742	2.220733
H	0.783620	2.353203	1.272723
H	1.333037	0.103211	-2.327815
H	-1.462481	1.370784	1.538955
H	-0.889550	-0.886547	-2.046100
H	1.008035	-1.393745	1.973087
H	-2.998717	2.003317	-1.059947
H	-4.556261	-1.274589	1.213148
H	-0.041912	-3.430226	1.001517
H	3.079366	-3.458538	-1.926659
H	1.019866	-4.496005	-1.006636
H	-5.115863	3.210396	-0.764547
H	-6.687669	-0.058873	1.498519
H	-6.975137	2.196667	0.515274

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	1.359500
O1	C6	1.412204
O2	C12	1.336910
O2	C5	1.423909
O3	C15	1.361396
O3	C11	1.369174
N4	C20	1.330926
N4	C12	1.314449
C5	C7	1.515993
C5	C6	1.527290
C5	H25	1.095655
C6	H27	1.091833
C6	H26	1.092293
C7	H30	1.089297
C7	H29	1.089314
C7	H28	1.090082
C8	C9	1.390636
C8	C10	1.389674
C9	H31	1.081944
C9	C13	1.382968
C10	C14	1.387206
C10	H32	1.081786
C11	C14	1.382998
C11	C13	1.389058
C12	C16	1.398803
C13	H33	1.082817
C14	H34	1.081876
C15	C18	1.389590
C15	C17	1.390169
C16	C19	1.374953
C16	H35	1.080588
C17	C22	1.386873
C17	H36	1.082112
C18	C23	1.385000
C18	H37	1.082149
C19	C21	1.393670
C19	H38	1.081926
C20	H39	1.084258
C20	C21	1.378480
C21	H40	1.080526
C22	H41	1.082161
C22	C24	1.386415
C23	C24	1.387534
C23	H42	1.082146
C24	H43	1.081442

Total SCF energy

	Value	Units
Total Energy	-1054.05243086	Eh
Nuclear Repulsion	2006.16176583	Eh
Electronic Energy	-3060.21419669	Eh
One Electron Energy	-5418.69303132	Eh
Two Electron Energy	2358.47883463	Eh
Potential Energy	-2103.59950239	Eh
Kinetic Energy	1049.54707153	Eh
Virial Ratio	2.00429267
Dispersion correction	-0.023260575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.19873	-5.04690	0.15183
y	3.14337	-3.32629	-0.18293
z	1.32074	-1.36621	-0.04547
μ [Debye]			0.61521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05243086	Eh
Final Single Point Energy	-1054.07569144
Nuclear Repulsion	2006.16176583	Eh
Dispersion correction	-0.023260575	Eh

Report data

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