Fenpropathrin_CONF246_gas

Title:	Fenpropathrin_CONF246_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459350
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_CONF246_gas
O	0.248856	1.787804	0.938957
O	0.730923	2.661820	-1.058843
O	-2.669381	-2.271825	-0.437806
N	-2.133931	2.302468	3.173202
C	3.135256	0.626237	-0.953159
C	3.700436	1.897544	-0.399841
C	2.377021	1.374697	0.141555
C	2.593180	0.574305	-2.363591
C	3.722766	-0.709846	-0.552203
C	4.862908	1.851463	0.569063
C	3.757314	3.149378	-1.246990
C	1.076886	2.020172	-0.104365
C	-1.092536	2.222119	0.777811
C	-1.876344	1.289793	-0.116303
C	-1.660792	2.261612	2.127565
C	-1.889112	-0.070023	0.171075
C	-2.556864	1.786162	-1.215069
C	-2.584631	-0.934370	-0.661354
C	-3.267600	0.913747	-2.027055
C	-3.278468	-0.443055	-1.762111
C	-1.676235	-2.922192	0.240420
C	-0.344408	-2.818546	-0.142345
C	-2.046128	-3.743322	1.293765
C	0.616468	-3.542816	0.544867
C	-1.075404	-4.470805	1.966192
C	0.257760	-4.370544	1.599418
H	2.436303	0.915831	1.122426
H	1.861671	-0.231083	-2.455217
H	2.107345	1.485767	-2.694595
H	3.406501	0.355683	-3.058240
H	2.983728	-1.500681	-0.696085
H	4.586678	-0.951859	-1.174200
H	4.040662	-0.753432	0.487309
H	5.809290	1.775398	0.030325
H	4.893824	2.768482	1.159499
H	4.814723	1.021527	1.271222
H	4.690978	3.160827	-1.812495
H	2.938449	3.255715	-1.949661
H	3.752611	4.034710	-0.609035
H	-1.128001	3.237413	0.369427
H	-1.363540	-0.447854	1.039739
H	-2.525403	2.842865	-1.444762
H	-3.802445	1.292501	-2.887478
H	-3.820522	-1.130050	-2.398465
H	-0.061026	-2.180796	-0.970426
H	-3.088175	-3.811836	1.576726
H	1.654171	-3.463686	0.247841
H	-1.365826	-5.112692	2.787136
H	1.012617	-4.935912	2.128742

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	1.419130
O1	C12	1.352091
O2	C12	1.201012
O3	C21	1.367226
O3	C18	1.358655
N4	C15	1.148428
C5	C7	1.527584
C5	C9	1.513622
C5	C8	1.511907
C5	C6	1.497268
C6	C7	1.522467
C6	C10	1.514014
C6	C11	1.512609
C7	C12	1.472232
C7	H27	1.084518
C8	H28	1.091856
C8	H30	1.091707
C8	H29	1.084602
C9	H33	1.087908
C9	H32	1.091693
C9	H31	1.091925
C10	H35	1.091098
C10	H34	1.091633
C10	H36	1.088183
C11	H39	1.091248
C11	H38	1.084248
C11	H37	1.091630
C13	H40	1.094923
C13	C15	1.465029
C13	C14	1.510969
C14	C16	1.389910
C14	C17	1.384477
C16	H41	1.083309
C16	C18	1.387004
C17	H42	1.081836
C17	C19	1.387651
C18	C20	1.390851
C19	C20	1.382471
C19	H43	1.081592
C20	H44	1.082003
C21	C22	1.389610
C21	C23	1.385861
C22	C24	1.385680
C22	H45	1.082935
C23	H46	1.081953
C23	C25	1.386973
C24	H47	1.082272
C24	C26	1.387762
C25	H48	1.081810
C25	C26	1.386327
C26	H49	1.081496

Total SCF energy

	Value	Units
Total Energy	-1132.67460796	Eh
Nuclear Repulsion	2297.33783896	Eh
Electronic Energy	-3430.01244691	Eh
One Electron Energy	-6103.05477332	Eh
Two Electron Energy	2673.04232640	Eh
Potential Energy	-2260.39995855	Eh
Kinetic Energy	1127.72535059	Eh
Virial Ratio	2.00438871
Dispersion correction	-0.025591200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.07283	-29.82568	1.24715
y	0.33394	-0.96440	-0.63046
z	-9.31577	8.32708	-0.98869
μ [Debye]			4.35114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67460796	Eh
Final Single Point Energy	-1132.70019916
Nuclear Repulsion	2297.33783896	Eh
Dispersion correction	-0.025591200	Eh

Report data

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