Pyriproxyfen_CONF147_gas

Title:	Pyriproxyfen_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349351
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_CONF147_gas
O	2.010992	1.990986	0.373163
O	3.631211	-1.183048	0.904991
O	-3.216550	1.943984	-1.344258
N	3.146671	-2.814265	-0.633307
C	3.036361	-0.204165	0.052734
C	2.632182	0.909027	1.021153
C	4.006031	0.268612	-1.011421
C	0.715565	1.896476	-0.003342
C	-0.105654	0.796591	0.225270
C	0.189407	3.007141	-0.659161
C	-1.939319	1.916823	-0.856056
C	3.647883	-2.464976	0.529625
C	-1.423787	0.807243	-0.207865
C	-1.128182	3.020909	-1.076117
C	-4.249142	1.562862	-0.542214
C	4.208496	-3.377993	1.431444
C	-4.263165	1.793341	0.828887
C	-5.335261	0.958410	-1.161564
C	4.228242	-4.704964	1.067470
C	3.172051	-4.101343	-0.968234
C	3.698855	-5.089123	-0.162870
C	-5.369235	1.409502	1.571663
C	-6.436584	0.587725	-0.406979
C	-6.458634	0.804622	0.962995
H	2.154937	-0.629925	-0.434354
H	2.003403	0.505089	1.823283
H	3.526510	1.322114	1.492321
H	4.271991	-0.547316	-1.680869
H	3.550202	1.055280	-1.611735
H	4.918345	0.667962	-0.565689
H	0.256372	-0.089347	0.727918
H	0.824352	3.866219	-0.832068
H	-2.044123	-0.063212	-0.036751
H	-1.530510	3.888897	-1.581727
H	4.605821	-3.037615	2.377440
H	-3.422446	2.270721	1.315216
H	-5.309784	0.786423	-2.229617
H	4.652026	-5.442165	1.736665
H	2.746953	-4.345528	-1.935018
H	3.697719	-6.121335	-0.481693
H	-5.376629	1.591888	2.638270
H	-7.279807	0.117320	-0.895443
H	-7.317084	0.507783	1.549866

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	1.405846
O1	C8	1.352338
O2	C5	1.427726
O2	C12	1.335858
O3	C15	1.361901
O3	C11	1.367625
N4	C12	1.313631
N4	C20	1.330184
C5	C6	1.529834
C5	C7	1.515323
C5	H25	1.093359
C6	H27	1.091999
C6	H26	1.096331
C7	H30	1.091089
C7	H28	1.088409
C7	H29	1.089497
C8	C10	1.393025
C8	C9	1.391550
C9	H31	1.081020
C9	C13	1.387514
C10	H32	1.082158
C10	C14	1.382057
C11	C14	1.387579
C11	C13	1.384591
C12	C16	1.400416
C13	H33	1.082492
C14	H34	1.082087
C15	C17	1.390408
C15	C18	1.388744
C16	H35	1.081033
C16	C19	1.376125
C17	C22	1.386521
C17	H36	1.082227
C18	H37	1.082112
C18	C23	1.385539
C19	H38	1.082072
C19	C21	1.393401
C20	C21	1.379073
C20	H39	1.083977
C21	H40	1.080329
C22	H41	1.082114
C22	C24	1.386776
C23	H42	1.082083
C23	C24	1.387213
C24	H43	1.081419

Total SCF energy

	Value	Units
Total Energy	-1054.05561227	Eh
Nuclear Repulsion	1855.05334125	Eh
Electronic Energy	-2909.10895351	Eh
One Electron Energy	-5116.04713926	Eh
Two Electron Energy	2206.93818575	Eh
Potential Energy	-2103.58248614	Eh
Kinetic Energy	1049.52687387	Eh
Virial Ratio	2.00431503
Dispersion correction	-0.018121820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.58302	-4.18043	0.40259
y	-3.35627	2.52296	-0.83331
z	1.33706	-0.80436	0.53270
μ [Debye]			2.71419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05561227	Eh
Final Single Point Energy	-1054.07373409
Nuclear Repulsion	1855.05334125	Eh
Dispersion correction	-0.018121820	Eh

Report data

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