Pyriproxyfen_CONF136_gas

Title:	Pyriproxyfen_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349356
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_CONF136_gas
O	2.933384	1.902051	-0.219039
O	2.700924	-0.767519	0.800830
O	-2.568594	2.043547	-0.184209
N	2.325347	-1.957811	-1.124687
C	3.921872	-0.268449	0.260900
C	3.657788	0.823341	-0.769972
C	4.736600	0.222526	1.440635
C	1.576539	1.851499	-0.238493
C	0.902273	2.167627	0.935834
C	0.846838	1.571994	-1.388938
C	-1.201575	1.938407	-0.191993
C	1.932653	-1.579619	0.071707
C	-0.480434	2.215003	0.959610
C	-0.539403	1.608529	-1.361860
C	-3.317343	0.980155	0.209601
C	0.726510	-1.993345	0.650721
C	-2.797800	-0.288866	0.433917
C	-4.678904	1.217613	0.373143
C	-0.072280	-2.843811	-0.078582
C	1.538371	-2.778039	-1.816490
C	0.333330	-3.254631	-1.346762
C	-3.652723	-1.310575	0.825158
C	-5.515128	0.186695	0.762042
C	-5.008700	-1.085762	0.993341
H	4.459634	-1.072902	-0.252660
H	4.617637	1.224119	-1.104330
H	3.163289	0.395913	-1.644882
H	4.919316	-0.584534	2.149075
H	5.703728	0.590615	1.097851
H	4.234844	1.034764	1.964922
H	1.471781	2.383302	1.830062
H	1.346476	1.341100	-2.320571
H	-1.002060	2.471232	1.872866
H	-1.105823	1.399806	-2.260158
H	0.447767	-1.647099	1.636264
H	-1.742722	-0.487957	0.300347
H	-5.068832	2.211108	0.194066
H	-1.010514	-3.190899	0.334746
H	1.900851	-3.064827	-2.797193
H	-0.271411	-3.918241	-1.947527
H	-3.245692	-2.298630	0.999580
H	-6.572116	0.381044	0.888816
H	-5.664247	-1.889405	1.299513

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	1.357926
O1	C6	1.411348
O2	C5	1.425240
O2	C12	1.334679
O3	C15	1.358865
O3	C11	1.371078
N4	C12	1.314761
N4	C20	1.330675
C5	C7	1.515458
C5	H25	1.095480
C5	C6	1.524612
C6	H27	1.092104
C6	H26	1.092579
C7	H28	1.089320
C7	H30	1.089205
C7	H29	1.090104
C8	C10	1.390723
C8	C9	1.390545
C9	H31	1.081896
C9	C13	1.383723
C10	H32	1.082077
C10	C14	1.386987
C11	C14	1.384153
C11	C13	1.386629
C12	C16	1.400431
C13	H33	1.082489
C14	H34	1.082283
C15	C18	1.391755
C15	C17	1.389481
C16	H35	1.081147
C16	C19	1.375951
C17	C22	1.388471
C17	H36	1.081974
C18	C23	1.383223
C18	H37	1.082194
C19	C21	1.393403
C19	H38	1.082402
C20	H39	1.084167
C20	C21	1.378372
C21	H40	1.080282
C22	H41	1.082751
C22	C24	1.384738
C23	H42	1.082158
C23	C24	1.388926
C24	H43	1.081353

Total SCF energy

	Value	Units
Total Energy	-1054.05345047	Eh
Nuclear Repulsion	2019.99701566	Eh
Electronic Energy	-3074.05046614	Eh
One Electron Energy	-5446.05457833	Eh
Two Electron Energy	2372.00411219	Eh
Potential Energy	-2103.58819082	Eh
Kinetic Energy	1049.53474034	Eh
Virial Ratio	2.00430544
Dispersion correction	-0.023263390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.06194	-5.74188	0.32005
y	-5.01746	4.24605	-0.77141
z	2.01538	-2.13101	-0.11563
μ [Debye]			2.14307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05345047	Eh
Final Single Point Energy	-1054.07671386
Nuclear Repulsion	2019.99701566	Eh
Dispersion correction	-0.023263390	Eh

Report data

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