Pyriproxyfen_CONF74_gas

Title:	Pyriproxyfen_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349248
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_CONF74_gas
O	2.359395	1.582432	0.093408
O	4.028220	-0.638677	-0.083993
O	-2.795157	-0.328299	0.279449
N	2.080882	-1.830434	0.161387
C	3.553392	-0.056315	-1.291578
C	3.209482	1.405767	-1.012721
C	4.650705	-0.161771	-2.331587
C	1.080778	1.140822	0.050313
C	0.466093	0.931570	1.280675
C	0.366847	0.891374	-1.116179
C	-1.536417	0.202950	0.180237
C	3.170725	-1.322621	0.689375
C	-0.836319	0.473626	1.346073
C	-0.933627	0.414663	-1.048916
C	-3.841943	0.303641	-0.317190
C	3.510707	-1.473614	2.036417
C	-3.854252	1.666388	-0.591737
C	-4.949708	-0.479912	-0.620276
C	2.642316	-2.181595	2.839077
C	1.246847	-2.498976	0.948457
C	1.474332	-2.707027	2.294088
C	-4.976546	2.231687	-1.179330
C	-6.064754	0.101209	-1.199938
C	-6.084742	1.458555	-1.488468
H	2.670805	-0.599015	-1.635891
H	4.120212	1.951063	-0.757497
H	2.806771	1.867779	-1.923172
H	4.880840	-1.204985	-2.542365
H	4.337990	0.303646	-3.267025
H	5.566732	0.328889	-1.999812
H	1.027772	1.114109	2.187175
H	0.808917	1.042998	-2.091697
H	-1.306618	0.303698	2.305584
H	-1.473935	0.204582	-1.963289
H	4.420728	-1.036569	2.422928
H	-3.000935	2.285954	-0.349775
H	-4.927824	-1.538840	-0.398352
H	2.866725	-2.315503	3.889367
H	0.351799	-2.882197	0.472376
H	0.764820	-3.256545	2.895684
H	-4.980337	3.292838	-1.391653
H	-6.922504	-0.515795	-1.433640
H	-6.955031	1.907919	-1.946931

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	1.406193
O1	C8	1.353417
O2	C12	1.342079
O2	C5	1.422276
O3	C15	1.360547
O3	C11	1.369852
N4	C12	1.313165
N4	C20	1.327419
C5	H25	1.091803
C5	C6	1.527651
C5	C7	1.515531
C6	H26	1.091749
C6	H27	1.097521
C7	H29	1.090618
C7	H30	1.090838
C7	H28	1.088892
C8	C9	1.391192
C8	C10	1.390189
C9	C13	1.382124
C9	H31	1.081918
C10	H32	1.081689
C10	C14	1.386726
C11	C14	1.385278
C11	C13	1.386570
C12	C16	1.397465
C13	H33	1.081997
C14	H34	1.082656
C15	C18	1.390309
C15	C17	1.390182
C16	H35	1.080989
C16	C19	1.378261
C17	H36	1.081923
C17	C22	1.387217
C18	H37	1.082154
C18	C23	1.384571
C19	H38	1.082312
C19	C21	1.391861
C20	C21	1.380492
C20	H39	1.083800
C21	H40	1.080414
C22	H41	1.082191
C22	C24	1.386145
C23	H42	1.082149
C23	C24	1.387817
C24	H43	1.081443

Total SCF energy

	Value	Units
Total Energy	-1054.05174045	Eh
Nuclear Repulsion	1982.72466237	Eh
Electronic Energy	-3036.77640283	Eh
One Electron Energy	-5371.84596980	Eh
Two Electron Energy	2335.06956697	Eh
Potential Energy	-2103.59517486	Eh
Kinetic Energy	1049.54343441	Eh
Virial Ratio	2.00429549
Dispersion correction	-0.022293824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.85547	-4.50356	0.35191
y	1.75616	-1.62980	0.12637
z	-6.66193	6.41004	-0.25189
μ [Debye]			1.14594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05174045	Eh
Final Single Point Energy	-1054.07403428
Nuclear Repulsion	1982.72466237	Eh
Dispersion correction	-0.022293824	Eh

Report data

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