Fenpropathrin_CONF611_gas

Title:	Fenpropathrin_CONF611_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412919
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_CONF611_gas
O	0.312193	1.872108	0.131069
O	0.383261	2.252433	-2.063692
O	-2.474595	-2.354486	-0.413140
N	-1.569033	2.930776	2.628967
C	3.402811	1.558628	-0.106256
C	2.820972	0.177362	-0.114905
C	2.263678	1.228087	-1.067080
C	3.185171	2.480667	1.072185
C	4.749284	1.822925	-0.745993
C	3.571484	-0.957236	-0.783374
C	2.047366	-0.345357	1.075334
C	0.917538	1.831940	-1.075652
C	-1.026991	2.325157	0.144701
C	-2.002975	1.279624	-0.350505
C	-1.313427	2.662570	1.541852
C	-1.745794	-0.065836	-0.117823
C	-3.156697	1.678269	-1.001967
C	-2.654220	-1.016405	-0.559565
C	-4.065899	0.717407	-1.422022
C	-3.822426	-0.625401	-1.207406
C	-1.379386	-2.831035	0.256143
C	-1.339162	-2.807980	1.642917
C	-0.339605	-3.384721	-0.474517
C	-0.247824	-3.355779	2.299564
C	0.742808	-3.939391	0.193596
C	0.793206	-3.924662	1.579633
H	2.589203	1.107254	-2.094767
H	2.238092	2.352888	1.585556
H	3.977851	2.325515	1.806710
H	3.241808	3.522043	0.749920
H	4.839010	2.876446	-1.015524
H	5.555709	1.592812	-0.046730
H	4.922269	1.243893	-1.650569
H	2.882663	-1.773626	-1.007848
H	4.049922	-0.673640	-1.718638
H	4.344232	-1.351743	-0.120300
H	1.534482	0.409520	1.660525
H	1.308962	-1.083200	0.756666
H	2.736559	-0.862560	1.746005
H	-1.137774	3.236378	-0.452828
H	-0.841431	-0.364708	0.394779
H	-3.345806	2.727247	-1.190614
H	-4.969830	1.019122	-1.933748
H	-4.522182	-1.378608	-1.544198
H	-2.158680	-2.373908	2.201258
H	-0.390499	-3.393898	-1.555498
H	-0.215799	-3.341530	3.380803
H	1.549955	-4.383258	-0.374240
H	1.638995	-4.356337	2.097431

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	C13	1.413808
O1	C12	1.350641
O2	C12	1.199370
O3	C21	1.369132
O3	C18	1.358001
N4	C15	1.148516
C5	C8	1.512034
C5	C9	1.513970
C5	C7	1.526455
C5	C6	1.498835
C6	C10	1.515728
C6	C11	1.512736
C6	C7	1.523561
C7	H27	1.084762
C7	C12	1.475400
C8	H30	1.091571
C8	H28	1.084821
C8	H29	1.091760
C9	H31	1.091148
C9	H33	1.087869
C9	H32	1.091898
C10	H35	1.088140
C10	H36	1.091990
C10	H34	1.091492
C11	H38	1.091422
C11	H39	1.091918
C11	H37	1.084130
C13	H40	1.095280
C13	C15	1.465580
C13	C14	1.513576
C14	C16	1.389441
C14	C17	1.383617
C16	C18	1.387067
C16	H41	1.081646
C17	H42	1.082453
C17	C19	1.387930
C18	C20	1.391865
C19	H43	1.081659
C19	C20	1.381475
C20	H44	1.081854
C21	C22	1.387549
C21	C23	1.386209
C22	H45	1.082485
C22	C24	1.386466
C23	C25	1.387679
C23	H46	1.082217
C24	H47	1.081807
C24	C26	1.387686
C25	H48	1.082101
C25	C26	1.387031
C26	H49	1.081581

Total SCF energy

	Value	Units
Total Energy	-1132.67033158	Eh
Nuclear Repulsion	2350.48445197	Eh
Electronic Energy	-3483.15478354	Eh
One Electron Energy	-6209.29827944	Eh
Two Electron Energy	2726.14349589	Eh
Potential Energy	-2260.39772698	Eh
Kinetic Energy	1127.72739541	Eh
Virial Ratio	2.00438309
Dispersion correction	-0.028688499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.16913	-27.15230	1.01683
y	-2.72983	1.76833	-0.96150
z	0.91066	-1.31610	-0.40545
μ [Debye]			3.70336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67033158	Eh
Final Single Point Energy	-1132.69902008
Nuclear Repulsion	2350.48445197	Eh
Dispersion correction	-0.028688499	Eh

Report data

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