Fenpropathrin_CONF408_gas

Title:	Fenpropathrin_CONF408_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412976
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF408_gas
O	0.141099	2.326512	-0.655758
O	1.589965	0.631145	-0.755323
O	-1.546227	-2.830168	1.494641
N	-2.939583	2.811209	-1.763619
C	3.438404	2.619154	0.861824
C	3.812131	2.834988	-0.571484
C	2.341269	2.846918	-0.176896
C	3.614360	1.263883	1.508504
C	3.624333	3.729526	1.873729
C	4.380848	4.168220	-1.010365
C	4.391394	1.707361	-1.396416
C	1.381387	1.796393	-0.553400
C	-0.908083	1.405960	-0.909679
C	-1.287206	0.628492	0.329299
C	-2.036363	2.210611	-1.386092
C	-1.251171	-0.755865	0.303200
C	-1.645154	1.304930	1.489005
C	-1.594049	-1.472521	1.443992
C	-1.966415	0.579868	2.623967
C	-1.949114	-0.805873	2.607786
C	-1.834689	-3.554656	0.370358
C	-0.932457	-4.529025	-0.025452
C	-3.017847	-3.357252	-0.330127
C	-1.222053	-5.317617	-1.129576
C	-3.290469	-4.145373	-1.436729
C	-2.396109	-5.126412	-1.841569
H	1.887993	3.831539	-0.140876
H	3.461808	0.422784	0.840853
H	4.622399	1.186876	1.920493
H	2.913441	1.148836	2.337121
H	2.969411	3.568806	2.731723
H	4.651816	3.743383	2.242930
H	3.401565	4.719343	1.480558
H	4.254519	4.293556	-2.086904
H	3.908460	5.023233	-0.530894
H	5.450459	4.217825	-0.797178
H	5.476925	1.696890	-1.279663
H	4.018176	0.721924	-1.141200
H	4.179832	1.868679	-2.454792
H	-0.631705	0.711822	-1.710216
H	-0.938814	-1.272652	-0.595553
H	-1.677840	2.386680	1.506559
H	-2.247099	1.097081	3.531602
H	-2.207636	-1.375307	3.490694
H	-0.016106	-4.667167	0.533008
H	-3.721694	-2.598754	-0.011351
H	-0.519037	-6.080424	-1.436980
H	-4.212844	-3.994477	-1.981771
H	-2.616135	-5.740349	-2.704311

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	1.352708
O1	C13	1.418688
O2	C12	1.200867
O3	C21	1.368249
O3	C18	1.359433
N4	C15	1.148499
C5	C7	1.527914
C5	C9	1.513753
C5	C6	1.496873
C5	C8	1.511924
C6	C7	1.522917
C6	C10	1.514451
C6	C11	1.512482
C7	H27	1.084544
C7	C12	1.471982
C8	H28	1.084655
C8	H29	1.091699
C8	H30	1.091389
C9	H33	1.088093
C9	H32	1.091890
C9	H31	1.091287
C10	H34	1.091148
C10	H36	1.091777
C10	H35	1.088159
C11	H39	1.091303
C11	H37	1.091842
C11	H38	1.084211
C13	C14	1.511045
C13	H40	1.095021
C13	C15	1.465417
C14	C17	1.389465
C14	C16	1.385072
C16	H41	1.082771
C16	C18	1.390168
C17	H42	1.082386
C17	C19	1.384580
C18	C20	1.387410
C19	C20	1.385943
C19	H43	1.081709
C20	H44	1.081950
C21	C22	1.385671
C21	C23	1.389068
C22	C24	1.387384
C22	H45	1.081970
C23	C25	1.385650
C23	H46	1.082746
C24	H47	1.081944
C24	C26	1.386326
C25	H48	1.081950
C25	C26	1.387881
C26	H49	1.081505

Total SCF energy

	Value	Units
Total Energy	-1132.67509044	Eh
Nuclear Repulsion	2229.64627740	Eh
Electronic Energy	-3362.32136784	Eh
One Electron Energy	-5967.94562282	Eh
Two Electron Energy	2605.62425498	Eh
Potential Energy	-2260.40084596	Eh
Kinetic Energy	1127.72575553	Eh
Virial Ratio	2.00438878
Dispersion correction	-0.023849445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.50557	-28.29178	1.21379
y	11.97526	-12.28005	-0.30479
z	2.75107	-2.19316	0.55791
μ [Debye]			3.48278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67509044	Eh
Final Single Point Energy	-1132.69893988
Nuclear Repulsion	2229.6462774	Eh
Dispersion correction	-0.023849445	Eh

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