Fenpropathrin_CONF469_gas

Title:	Fenpropathrin_CONF469_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459404
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF469_gas
O	0.414417	1.819387	-0.081781
O	2.052996	0.815496	-1.232637
O	-3.347051	-2.618488	0.816089
N	-1.720868	2.763730	-2.470260
C	3.956022	2.013077	0.947859
C	3.824197	3.134330	-0.034591
C	2.568431	2.430977	0.475514
C	4.555850	0.689158	0.530627
C	4.268845	2.308376	2.399422
C	3.999381	4.568370	0.418019
C	4.278638	2.960154	-1.466374
C	1.715560	1.593849	-0.383588
C	-0.575565	1.105760	-0.800869
C	-1.580650	0.528899	0.166314
C	-1.215508	2.039339	-1.735341
C	-1.967574	-0.795861	0.021190
C	-2.113867	1.314960	1.178269
C	-2.892452	-1.342317	0.904429
C	-3.035375	0.758698	2.050263
C	-3.424577	-0.564132	1.924225
C	-2.639313	-3.554871	0.111871
C	-3.269629	-4.190200	-0.945833
C	-1.346071	-3.902224	0.479989
C	-2.600175	-5.189691	-1.636903
C	-0.684318	-4.895194	-0.224736
C	-1.307076	-5.542180	-1.283182
H	1.997502	3.003367	1.198171
H	5.639000	0.727374	0.662075
H	4.179479	-0.111877	1.169180
H	4.354070	0.403354	-0.495694
H	3.953289	1.474355	3.028268
H	5.343684	2.437582	2.540094
H	3.776587	3.201072	2.779644
H	3.502557	5.244581	-0.279369
H	3.588738	4.767740	1.405645
H	5.057397	4.837076	0.438742
H	4.139205	1.960901	-1.864426
H	3.737083	3.646644	-2.119299
H	5.339354	3.206718	-1.542672
H	-0.120762	0.304850	-1.391052
H	-1.549384	-1.395384	-0.777936
H	-1.815839	2.348802	1.288548
H	-3.455133	1.361342	2.844448
H	-4.141680	-1.000155	2.606990
H	-4.278537	-3.906782	-1.215383
H	-0.863803	-3.404893	1.312194
H	-3.093427	-5.689903	-2.459683
H	0.323175	-5.167838	0.060202
H	-0.787016	-6.319338	-1.826424

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	C12	1.354595
O1	C13	1.416480
O2	C12	1.200242
O3	C18	1.357600
O3	C21	1.368806
N4	C15	1.149016
C5	C7	1.524191
C5	C8	1.512163
C5	C9	1.513967
C5	C6	1.496594
C6	C7	1.527043
C6	C10	1.513941
C6	C11	1.512236
C7	H27	1.084354
C7	C12	1.471811
C8	H29	1.091358
C8	H28	1.091766
C8	H30	1.084313
C9	H31	1.091153
C9	H33	1.088022
C9	H32	1.091678
C10	H36	1.091801
C10	H35	1.088017
C10	H34	1.091075
C11	H39	1.091666
C11	H38	1.091266
C11	H37	1.084617
C13	H40	1.093901
C13	C14	1.509439
C13	C15	1.467765
C14	C17	1.387900
C14	C16	1.387718
C16	C18	1.390728
C16	H41	1.083011
C17	H42	1.081578
C17	C19	1.385272
C18	C20	1.388781
C19	C20	1.384645
C19	H43	1.081715
C20	H44	1.081906
C21	C23	1.388755
C21	C22	1.385525
C22	C24	1.387346
C22	H45	1.082071
C23	H46	1.082814
C23	C25	1.385837
C24	C26	1.386172
C24	H47	1.081886
C25	C26	1.388066
C25	H48	1.081927
C26	H49	1.081457

Total SCF energy

	Value	Units
Total Energy	-1132.67471072	Eh
Nuclear Repulsion	2192.35149798	Eh
Electronic Energy	-3325.02620870	Eh
One Electron Energy	-5893.19521461	Eh
Two Electron Energy	2568.16900590	Eh
Potential Energy	-2260.39685453	Eh
Kinetic Energy	1127.72214381	Eh
Virial Ratio	2.00439166
Dispersion correction	-0.022783750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.45755	-31.50210	0.95545
y	11.41918	-12.07874	-0.65957
z	6.75984	-5.43898	1.32086
μ [Debye]			4.46994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67471072	Eh
Final Single Point Energy	-1132.69749447
Nuclear Repulsion	2192.35149798	Eh
Dispersion correction	-0.022783750	Eh

Report data

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