Fenpropathrin_CONF95_gas

Title:	Fenpropathrin_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459473
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_CONF95_gas
O	0.433991	1.688387	0.860978
O	0.689797	2.641713	-1.141432
O	-2.064040	-2.512797	-0.789626
N	-1.874702	1.799670	3.232094
C	3.253567	0.787776	-1.220893
C	3.753489	2.122484	-0.762189
C	2.536945	1.512428	-0.081779
C	2.584058	0.635392	-2.567834
C	3.989385	-0.478134	-0.836066
C	5.003465	2.205645	0.090002
C	3.628948	3.342272	-1.647627
C	1.165162	2.024689	-0.228155
C	-0.945954	2.002053	0.796911
C	-1.705536	1.068164	-0.117008
C	-1.444831	1.886402	2.170387
C	-1.513023	-0.302171	0.003907
C	-2.586907	1.577865	-1.055700
C	-2.225279	-1.163628	-0.818404
C	-3.292258	0.706384	-1.872363
C	-3.120318	-0.660975	-1.756378
C	-1.716346	-3.138944	0.375553
C	-0.701129	-4.081169	0.318942
C	-2.387025	-2.890688	1.566580
C	-0.358041	-4.784506	1.464151
C	-2.026102	-3.592330	2.705692
C	-1.013761	-4.540532	2.660955
H	2.724530	1.095805	0.901844
H	1.899923	-0.215084	-2.552705
H	2.012791	1.500081	-2.888626
H	3.340460	0.433034	-3.328783
H	4.399956	-0.455511	0.171325
H	3.314792	-1.334230	-0.888840
H	4.814313	-0.666568	-1.525891
H	5.028064	3.154123	0.628942
H	5.079160	1.413546	0.832408
H	5.897298	2.159862	-0.535316
H	4.519370	3.422536	-2.274375
H	2.761642	3.344854	-2.297960
H	3.578197	4.245837	-1.037866
H	-1.097113	3.036419	0.470224
H	-0.814776	-0.692512	0.734271
H	-2.716160	2.647216	-1.158410
H	-3.982267	1.096611	-2.608148
H	-3.668484	-1.346518	-2.388828
H	-0.193226	-4.263244	-0.619094
H	-3.182670	-2.157654	1.607469
H	0.431576	-5.522849	1.418113
H	-2.545490	-3.396267	3.634126
H	-0.740282	-5.086525	3.553495

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	1.354223
O1	C13	1.416594
O2	C12	1.200319
O3	C21	1.367696
O3	C18	1.359074
N4	C15	1.148709
C5	C7	1.528479
C5	C8	1.511858
C5	C9	1.513951
C5	C6	1.497256
C6	C7	1.521547
C6	C10	1.515119
C6	C11	1.512413
C7	C12	1.471607
C7	H27	1.084563
C8	H29	1.084869
C8	H28	1.091595
C8	H30	1.091850
C9	H32	1.091220
C9	H31	1.088079
C9	H33	1.091729
C10	H34	1.091179
C10	H36	1.091813
C10	H35	1.088263
C11	H39	1.091244
C11	H37	1.091836
C11	H38	1.084048
C13	C14	1.511410
C13	C15	1.465841
C13	H40	1.095211
C14	C16	1.389064
C14	C17	1.384829
C16	H41	1.083211
C16	C18	1.387664
C17	H42	1.082020
C17	C19	1.387061
C18	C20	1.390522
C19	C20	1.382999
C19	H43	1.081559
C20	H44	1.081873
C21	C23	1.389240
C21	C22	1.386239
C22	H45	1.082141
C22	C24	1.387046
C23	C25	1.385692
C23	H46	1.082618
C24	C26	1.386301
C24	H47	1.082019
C25	C26	1.387776
C25	H48	1.081755
C26	H49	1.081447

Total SCF energy

	Value	Units
Total Energy	-1132.67494933	Eh
Nuclear Repulsion	2270.30265848	Eh
Electronic Energy	-3402.97760781	Eh
One Electron Energy	-6049.26127521	Eh
Two Electron Energy	2646.28366740	Eh
Potential Energy	-2260.39840682	Eh
Kinetic Energy	1127.72345749	Eh
Virial Ratio	2.00439070
Dispersion correction	-0.024408856	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.90723	-27.92857	0.97866
y	3.07341	-3.48966	-0.41624
z	-10.02886	9.16147	-0.86739
μ [Debye]			3.48828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67494933	Eh
Final Single Point Energy	-1132.69935818
Nuclear Repulsion	2270.30265848	Eh
Dispersion correction	-0.024408856	Eh

Report data

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