Fenpropathrin_CONF409_gas

Title:	Fenpropathrin_CONF409_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459388
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_CONF409_gas
O	0.803358	2.035952	0.574333
O	0.893580	2.934331	-1.472748
O	-1.695459	-2.644923	1.396711
N	-1.497216	2.608012	2.886132
C	3.914071	2.110447	-1.384219
C	3.906324	3.473646	-0.767758
C	2.916317	2.423661	-0.272917
C	3.448902	1.906722	-2.808371
C	5.006057	1.123445	-1.028423
C	4.989686	3.865728	0.214483
C	3.433395	4.674730	-1.555910
C	1.464913	2.512929	-0.501943
C	-0.617991	1.999750	0.502270
C	-1.093038	0.645952	0.033173
C	-1.100022	2.334168	1.843964
C	-1.230095	-0.406457	0.926018
C	-1.342396	0.451506	-1.320572
C	-1.614099	-1.658870	0.465741
C	-1.718329	-0.803902	-1.768514
C	-1.854581	-1.865261	-0.887927
C	-2.484905	-3.737472	1.162480
C	-1.900236	-4.992121	1.223849
C	-3.845958	-3.600137	0.922251
C	-2.687556	-6.120809	1.046654
C	-4.619441	-4.734587	0.737335
C	-4.045568	-5.997169	0.797380
H	3.161238	1.990314	0.690437
H	3.080459	0.888331	-2.942010
H	2.660140	2.578864	-3.126447
H	4.294734	2.039561	-3.485517
H	4.676135	0.105569	-1.241884
H	5.900507	1.311045	-1.625701
H	5.296946	1.152607	0.019540
H	4.647230	4.688414	0.844101
H	5.289832	3.058146	0.878793
H	5.881117	4.206858	-0.315469
H	2.632459	4.467638	-2.256701
H	3.076830	5.451914	-0.877779
H	4.271410	5.092458	-2.117144
H	-0.984043	2.771843	-0.180859
H	-1.051704	-0.268846	1.985798
H	-1.231738	1.270607	-2.018010
H	-1.907135	-0.964072	-2.821544
H	-2.145317	-2.840120	-1.256315
H	-0.839101	-5.078811	1.416878
H	-4.296568	-2.616424	0.886579
H	-2.232364	-7.100824	1.099148
H	-5.680261	-4.629272	0.552771
H	-4.655601	-6.878781	0.655776

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	1.350382
O1	C13	1.423635
O2	C12	1.202690
O3	C21	1.368120
O3	C18	1.358538
N4	C15	1.148420
C5	C9	1.514331
C5	C8	1.511984
C5	C7	1.525978
C5	C6	1.496127
C6	C10	1.514001
C6	C11	1.512431
C6	C7	1.525598
C7	C12	1.472072
C7	H27	1.084355
C8	H30	1.091606
C8	H28	1.091206
C8	H29	1.084017
C9	H33	1.087977
C9	H32	1.091776
C9	H31	1.091094
C10	H36	1.091727
C10	H35	1.087927
C10	H34	1.091104
C11	H38	1.091336
C11	H39	1.091673
C11	H37	1.084202
C13	C14	1.509467
C13	C15	1.464354
C13	H40	1.093978
C14	C16	1.386911
C14	C17	1.390185
C16	H41	1.083464
C16	C18	1.388471
C17	H42	1.081476
C17	C19	1.384928
C18	C20	1.390268
C19	C20	1.385814
C19	H43	1.081746
C20	H44	1.081937
C21	C23	1.388897
C21	C22	1.385550
C22	H45	1.082027
C22	C24	1.387518
C23	H46	1.082596
C23	C25	1.385441
C24	H47	1.081843
C24	C26	1.386225
C25	H48	1.081894
C25	C26	1.388182
C26	H49	1.081403

Total SCF energy

	Value	Units
Total Energy	-1132.67598144	Eh
Nuclear Repulsion	2175.86168053	Eh
Electronic Energy	-3308.53766196	Eh
One Electron Energy	-5860.33170250	Eh
Two Electron Energy	2551.79404053	Eh
Potential Energy	-2260.39832275	Eh
Kinetic Energy	1127.72234131	Eh
Virial Ratio	2.00439261
Dispersion correction	-0.023133147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.22521	-27.47251	0.75270
y	9.60681	-10.60722	-1.00041
z	-14.51565	13.20851	-1.30715
μ [Debye]			4.60059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67598144	Eh
Final Single Point Energy	-1132.69911458
Nuclear Repulsion	2175.86168053	Eh
Dispersion correction	-0.023133147	Eh

Report data

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