Pyriproxyfen_CONF98_gas

Title:	Pyriproxyfen_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349240
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_CONF98_gas
O	2.490946	1.907105	-0.838683
O	3.290001	-0.350659	0.703345
O	-2.370989	0.262043	1.157720
N	2.715947	-2.003172	-0.782174
C	4.168728	0.230640	-0.253953
C	3.393048	0.950770	-1.354667
C	5.074449	1.162686	0.525645
C	1.281519	1.470368	-0.397030
C	0.831008	1.946613	0.827197
C	0.469509	0.610999	-1.130897
C	-1.198310	0.686539	0.594050
C	2.527136	-1.395590	0.367953
C	-0.408327	1.567602	1.315117
C	-0.758063	0.208302	-0.630951
C	-3.540536	0.361902	0.470888
C	1.547725	-1.778531	1.290779
C	-4.560975	-0.495947	0.864961
C	-3.757284	1.285220	-0.545351
C	0.740208	-2.841002	0.959565
C	1.929772	-3.034269	-1.083364
C	0.927762	-3.495392	-0.256795
C	-5.795779	-0.427614	0.242657
C	-4.998318	1.335635	-1.163874
C	-6.021781	0.483851	-0.779158
H	4.766359	-0.549136	-0.739170
H	4.103937	1.498743	-1.976969
H	2.897297	0.222093	-1.999166
H	5.814596	1.607872	-0.139357
H	4.510475	1.970032	0.991320
H	5.609576	0.621952	1.305490
H	1.461507	2.614305	1.399216
H	0.787038	0.231621	-2.092818
H	-0.756657	1.939250	2.269993
H	-1.367155	-0.482261	-1.199950
H	1.425987	-1.231380	2.214614
H	-4.378562	-1.206717	1.660324
H	-2.972628	1.964289	-0.851583
H	-0.040038	-3.157865	1.638844
H	2.118054	-3.508281	-2.040177
H	0.310573	-4.332004	-0.551112
H	-6.585043	-1.098403	0.555991
H	-5.162593	2.056761	-1.953865
H	-6.985470	0.531113	-1.267530

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	1.412305
O1	C8	1.359599
O2	C5	1.423548
O2	C12	1.336537
O3	C15	1.359982
O3	C11	1.368611
N4	C20	1.331145
N4	C12	1.314381
C5	C7	1.515524
C5	C6	1.527036
C5	H25	1.095741
C6	H26	1.092198
C6	H27	1.091842
C7	H29	1.089370
C7	H30	1.089455
C7	H28	1.090062
C8	C9	1.388705
C8	C10	1.391559
C9	H31	1.081918
C9	C13	1.384798
C10	H32	1.081686
C10	C14	1.385296
C11	C13	1.385743
C11	C14	1.386779
C12	C16	1.399106
C13	H33	1.082240
C14	H34	1.082419
C15	C18	1.390049
C15	C17	1.390142
C16	H35	1.080586
C16	C19	1.375002
C17	H36	1.082160
C17	C22	1.384439
C18	C23	1.387544
C18	H37	1.081942
C19	H38	1.081945
C19	C21	1.393892
C20	C21	1.378359
C20	H39	1.084264
C21	H40	1.080493
C22	H41	1.082162
C22	C24	1.387786
C23	C24	1.386008
C23	H42	1.082171
C24	H43	1.081405

Total SCF energy

	Value	Units
Total Energy	-1054.05254999	Eh
Nuclear Repulsion	2010.72816928	Eh
Electronic Energy	-3064.78071927	Eh
One Electron Energy	-5427.80424305	Eh
Two Electron Energy	2363.02352378	Eh
Potential Energy	-2103.59722587	Eh
Kinetic Energy	1049.54467588	Eh
Virial Ratio	2.00429508
Dispersion correction	-0.023147300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26081	-5.14144	0.11938
y	0.46634	-0.87933	-0.41299
z	-2.64658	2.35747	-0.28911
μ [Debye]			1.31684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05254999	Eh
Final Single Point Energy	-1054.07569729
Nuclear Repulsion	2010.72816928	Eh
Dispersion correction	-0.023147300	Eh

Report data

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