Pyriproxyfen_CONF219_gas

Title:	Pyriproxyfen_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349318
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_CONF219_gas
O	1.654220	1.062843	0.053236
O	4.034841	-1.367810	1.247395
O	-3.582220	2.069812	-1.287605
N	4.001320	-2.291891	-0.854716
C	3.593495	-0.119627	0.715262
C	2.081849	-0.190301	0.529648
C	4.019793	0.946838	1.702946
C	0.347345	1.236658	-0.231720
C	-0.024765	2.498879	-0.689733
C	-0.625392	0.250731	-0.100718
C	-2.306514	1.779821	-0.888233
C	4.246464	-2.405310	0.431040
C	-1.341418	2.770563	-1.007617
C	-1.944991	0.522566	-0.435729
C	-4.633596	1.785076	-0.471528
C	4.731544	-3.578598	1.020927
C	-5.850291	1.528062	-1.091193
C	-4.541580	1.787486	0.915635
C	4.955565	-4.661091	0.201092
C	4.228507	-3.345988	-1.633740
C	4.700835	-4.553814	-1.164560
C	-6.973730	1.276536	-0.321279
C	-5.674165	1.526588	1.672482
C	-6.893027	1.269356	1.063841
H	4.060580	0.056914	-0.257477
H	1.835697	-0.983914	-0.184093
H	1.605485	-0.428682	1.490412
H	3.558681	0.793053	2.679522
H	5.101503	0.937969	1.831702
H	3.733388	1.932997	1.344103
H	0.730326	3.267452	-0.790975
H	-0.378437	-0.741737	0.249533
H	-1.624351	3.752979	-1.362294
H	-2.688464	-0.258791	-0.341820
H	4.919241	-3.617403	2.084779
H	-5.906910	1.530608	-2.171806
H	-3.599272	1.995648	1.405130
H	5.328803	-5.586990	0.618788
H	4.013072	-3.208969	-2.687052
H	4.863658	-5.382612	-1.838004
H	-7.918079	1.077320	-0.810625
H	-5.598357	1.531595	2.751916
H	-7.771075	1.067453	1.661889

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	1.407198
O1	C8	1.348827
O2	C5	1.426854
O2	C12	1.337021
O3	C11	1.367852
O3	C15	1.361047
N4	C20	1.330268
N4	C12	1.313822
C5	C6	1.524638
C5	H25	1.093415
C5	C7	1.514793
C6	H26	1.095371
C6	H27	1.098552
C7	H30	1.087799
C7	H29	1.089382
C7	H28	1.090860
C8	C10	1.391198
C8	C9	1.393357
C9	H31	1.082182
C9	C13	1.381462
C10	H32	1.081044
C10	C14	1.388333
C11	C13	1.388248
C11	C14	1.384250
C12	C16	1.399955
C13	H33	1.082122
C14	H34	1.082631
C15	C17	1.389384
C15	C18	1.390214
C16	C19	1.376265
C16	H35	1.080980
C17	H36	1.082098
C17	C22	1.384972
C18	H37	1.082073
C18	C23	1.386951
C19	H38	1.082158
C19	C21	1.393342
C20	C21	1.379155
C20	H39	1.083814
C21	H40	1.080252
C22	H41	1.082101
C22	C24	1.387488
C23	C24	1.386448
C23	H42	1.082104
C24	H43	1.081385

Total SCF energy

	Value	Units
Total Energy	-1054.05776899	Eh
Nuclear Repulsion	1827.19903618	Eh
Electronic Energy	-2881.25680517	Eh
One Electron Energy	-5060.37623679	Eh
Two Electron Energy	2179.11943162	Eh
Potential Energy	-2103.58194756	Eh
Kinetic Energy	1049.52417857	Eh
Virial Ratio	2.00431966
Dispersion correction	-0.017319427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.10405	-3.61069	0.49336
y	-1.98627	1.11818	-0.86808
z	5.50970	-5.09729	0.41242
μ [Debye]			2.74592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05776899	Eh
Final Single Point Energy	-1054.07508842
Nuclear Repulsion	1827.19903618	Eh
Dispersion correction	-0.017319427	Eh

Report data

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