Pyriproxyfen_CONF294_gas

Title:	Pyriproxyfen_CONF294_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349309
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_CONF294_gas
O	2.097982	1.593097	1.022445
O	3.478376	-0.845959	0.738395
O	-2.985302	2.395948	-0.923413
N	2.810202	-2.586054	-0.598176
C	3.368017	0.031097	-0.376774
C	3.229945	1.428321	0.208133
C	4.593026	-0.053342	-1.271572
C	0.878204	1.754111	0.468192
C	0.615163	1.826066	-0.894881
C	-0.181181	1.877276	1.368659
C	-1.727137	2.144107	-0.446550
C	3.172423	-2.136225	0.582887
C	-0.687233	2.013648	-1.345200
C	-1.470002	2.076578	0.918838
C	-4.006471	1.555205	-0.603599
C	3.261415	-2.949032	1.719625
C	-5.289149	2.086533	-0.674065
C	-3.819658	0.222017	-0.257201
C	2.953459	-4.282744	1.577511
C	2.511285	-3.876768	-0.716208
C	2.566438	-4.771632	0.331186
C	-6.382153	1.282757	-0.398687
C	-4.925718	-0.568770	0.020141
C	-6.208623	-0.048535	-0.046103
H	2.480303	-0.232905	-0.958240
H	4.086806	1.637125	0.852041
H	3.254844	2.165177	-0.603765
H	5.503507	0.193454	-0.723304
H	4.698939	-1.052962	-1.687441
H	4.502691	0.641986	-2.107371
H	1.400946	1.735065	-1.631837
H	0.024733	1.826847	2.429677
H	-0.887913	2.064672	-2.407237
H	-2.278924	2.182643	1.630504
H	3.560597	-2.527782	2.669091
H	-5.418286	3.125901	-0.946299
H	-2.825723	-0.202607	-0.206729
H	3.010486	-4.943660	2.432510
H	2.215267	-4.203432	-1.706643
H	2.318421	-5.812566	0.182611
H	-7.377341	1.703891	-0.455040
H	-4.775334	-1.606619	0.287315
H	-7.064006	-0.672749	0.173394

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	1.404135
O1	C8	1.349437
O2	C5	1.423028
O2	C12	1.335132
O3	C11	1.368869
O3	C15	1.360851
N4	C12	1.314709
N4	C20	1.330122
C5	C6	1.520991
C5	H25	1.093543
C5	C7	1.519355
C6	H26	1.091983
C6	H27	1.096702
C7	H29	1.087844
C7	H30	1.090964
C7	H28	1.091092
C8	C9	1.390085
C8	C10	1.395818
C9	H31	1.081129
C9	C13	1.390759
C10	H32	1.081990
C10	C14	1.379536
C11	C14	1.391029
C11	C13	1.380577
C12	C16	1.400267
C13	H33	1.082034
C14	H34	1.082623
C15	C18	1.390065
C15	C17	1.390157
C16	H35	1.080947
C16	C19	1.376162
C17	H36	1.082162
C17	C22	1.384394
C18	H37	1.082017
C18	C23	1.387671
C19	H38	1.082167
C19	C21	1.393601
C20	C21	1.378716
C20	H39	1.084111
C21	H40	1.080338
C22	C24	1.388080
C22	H41	1.082095
C23	C24	1.385957
C23	H42	1.082187
C24	H43	1.081435

Total SCF energy

	Value	Units
Total Energy	-1054.05567244	Eh
Nuclear Repulsion	1884.28120157	Eh
Electronic Energy	-2938.33687401	Eh
One Electron Energy	-5174.63815784	Eh
Two Electron Energy	2236.30128383	Eh
Potential Energy	-2103.58320121	Eh
Kinetic Energy	1049.52752877	Eh
Virial Ratio	2.00431446
Dispersion correction	-0.018052072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.27318	-5.67526	0.59791
y	-3.99937	3.35254	-0.64684
z	-2.82928	2.85985	0.03057
μ [Debye]			2.24030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05567244	Eh
Final Single Point Energy	-1054.07372451
Nuclear Repulsion	1884.28120157	Eh
Dispersion correction	-0.018052072	Eh

Report data

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