Pyriproxyfen_CONF302_gas

Title:	Pyriproxyfen_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349307
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_CONF302_gas
O	2.244052	1.654535	0.423598
O	3.599631	-0.831801	0.208504
O	-3.190594	2.498829	0.267138
N	2.530115	-2.811144	-0.240466
C	2.983021	-0.244111	-0.932288
C	3.012512	1.255957	-0.682673
C	3.735613	-0.593037	-2.204256
C	0.907663	1.802460	0.301011
C	0.181490	1.607200	-0.870319
C	0.232310	2.202178	1.453120
C	-1.850523	2.222501	0.260764
C	3.325427	-2.098505	0.525957
C	-1.189390	1.826225	-0.888945
C	-1.134398	2.403856	1.435320
C	-4.072160	1.578568	-0.211405
C	3.923293	-2.599699	1.688968
C	-5.264782	2.068009	-0.729972
C	-3.840922	0.208551	-0.161647
C	3.656556	-3.904542	2.033934
C	2.279291	-4.069565	0.110914
C	2.814237	-4.670780	1.230454
C	-6.224044	1.184835	-1.197193
C	-4.808685	-0.662329	-0.639789
C	-6.001178	-0.184152	-1.160675
H	1.952086	-0.600783	-1.014441
H	4.036334	1.563187	-0.459100
H	2.714828	1.786478	-1.594540
H	3.738557	-1.668603	-2.368489
H	3.257171	-0.129982	-3.068527
H	4.769061	-0.245361	-2.163256
H	0.656558	1.293378	-1.789353
H	0.793652	2.351330	2.366009
H	-1.737414	1.681297	-1.811237
H	-1.651056	2.713725	2.334215
H	4.565712	-1.968584	2.286884
H	-5.431653	3.136767	-0.760874
H	-2.918613	-0.180386	0.249402
H	4.098981	-4.328208	2.926023
H	1.616969	-4.620011	-0.547547
H	2.582686	-5.698430	1.470274
H	-7.150091	1.573088	-1.600554
H	-4.624772	-1.727884	-0.597331
H	-6.750050	-0.870416	-1.531707

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	1.350128
O1	C6	1.404717
O2	C5	1.423725
O2	C12	1.334355
O3	C11	1.368279
O3	C15	1.361265
N4	C12	1.314450
N4	C20	1.330415
C5	C6	1.520980
C5	H25	1.093979
C5	C7	1.518567
C6	H26	1.092056
C6	H27	1.096161
C7	H28	1.088036
C7	H29	1.091005
C7	H30	1.091134
C8	C9	1.391929
C8	C10	1.393998
C9	C13	1.388391
C9	H31	1.081109
C10	H32	1.081997
C10	C14	1.381623
C11	C13	1.384183
C11	C14	1.387554
C12	C16	1.400441
C13	H33	1.082570
C14	H34	1.082112
C15	C18	1.390285
C15	C17	1.389536
C16	C19	1.375778
C16	H35	1.080977
C17	H36	1.082148
C17	C22	1.385090
C18	C23	1.386945
C18	H37	1.082075
C19	H38	1.082153
C19	C21	1.393629
C20	H39	1.084081
C20	C21	1.378766
C21	H40	1.080368
C22	C24	1.387490
C22	H41	1.082129
C23	H42	1.082143
C23	C24	1.386368
C24	H43	1.081403

Total SCF energy

	Value	Units
Total Energy	-1054.05577202	Eh
Nuclear Repulsion	1881.98052950	Eh
Electronic Energy	-2936.03630151	Eh
One Electron Energy	-5170.01665410	Eh
Two Electron Energy	2233.98035258	Eh
Potential Energy	-2103.58440097	Eh
Kinetic Energy	1049.52862895	Eh
Virial Ratio	2.00431350
Dispersion correction	-0.017993710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60730	-4.06341	0.54389
y	-5.52606	4.82609	-0.69996
z	-6.94364	6.64400	-0.29964
μ [Debye]			2.37839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05577202	Eh
Final Single Point Energy	-1054.07376573
Nuclear Repulsion	1881.9805295	Eh
Dispersion correction	-0.017993710	Eh

Report data

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