Fenpropathrin_CONF113_gas

Title:	Fenpropathrin_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459319
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_CONF113_gas
O	0.682778	1.327497	0.649673
O	0.822294	2.936899	-0.895436
O	-2.529635	-2.689977	-0.655540
N	-1.252858	1.119378	3.329846
C	3.522109	1.563850	-1.702964
C	3.931339	2.457868	-0.574267
C	2.723338	1.540246	-0.405209
C	2.934710	2.143870	-2.969597
C	4.310072	0.306578	-2.002915
C	5.137362	2.115649	0.274039
C	3.749869	3.955100	-0.677748
C	1.343564	2.039077	-0.290223
C	-0.694401	1.625888	0.827168
C	-1.552100	0.799190	-0.099105
C	-0.993119	1.334915	2.231845
C	-1.629392	-0.576036	0.093293
C	-2.219034	1.405042	-1.151155
C	-2.406268	-1.342338	-0.762260
C	-2.985030	0.625061	-2.007369
C	-3.086510	-0.739806	-1.817049
C	-2.229397	-3.311423	0.527916
C	-1.256299	-4.297078	0.518450
C	-2.912689	-2.998640	1.695633
C	-0.968558	-4.981669	1.690438
C	-2.607204	-3.680595	2.862256
C	-1.636850	-4.672954	2.864871
H	2.904500	0.673235	0.220162
H	2.297349	1.406810	-3.460762
H	2.337808	3.036924	-2.823225
H	3.742657	2.389321	-3.661855
H	3.685020	-0.405655	-2.543792
H	5.171383	0.533864	-2.634172
H	4.677312	-0.200793	-1.113311
H	5.257526	1.049121	0.452033
H	6.053152	2.478063	-0.196986
H	5.057466	2.596811	1.250135
H	2.869909	4.264316	-1.231366
H	3.676233	4.394090	0.318763
H	4.623107	4.395013	-1.163064
H	-0.885255	2.689680	0.657090
H	-1.094321	-1.038957	0.913567
H	-2.136087	2.472056	-1.307774
H	-3.512884	1.088138	-2.830089
H	-3.689172	-1.349742	-2.477059
H	-0.737083	-4.526986	-0.402546
H	-3.672283	-2.227332	1.694206
H	-0.211834	-5.754837	1.683615
H	-3.133183	-3.433461	3.774521
H	-1.404865	-5.202720	3.778684

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	1.420269
O1	C12	1.351440
O2	C12	1.201703
O3	C18	1.357475
O3	C21	1.370002
N4	C15	1.148707
C5	C7	1.524060
C5	C9	1.513800
C5	C8	1.511893
C5	C6	1.496895
C6	C10	1.513680
C6	C11	1.511735
C6	C7	1.526394
C7	C12	1.471676
C7	H27	1.084259
C8	H30	1.091900
C8	H29	1.084095
C8	H28	1.091206
C9	H32	1.091788
C9	H33	1.087973
C9	H31	1.091107
C10	H36	1.091175
C10	H35	1.091732
C10	H34	1.087935
C11	H38	1.091407
C11	H39	1.091604
C11	H37	1.084637
C13	C14	1.508993
C13	H40	1.094077
C13	C15	1.465270
C14	C16	1.390769
C14	C17	1.385159
C16	C18	1.386624
C16	H41	1.083257
C17	C19	1.388605
C17	H42	1.081632
C18	C20	1.392248
C19	H43	1.081637
C19	C20	1.381804
C20	H44	1.082052
C21	C22	1.385108
C21	C23	1.388627
C22	H45	1.081978
C22	C24	1.387449
C23	H46	1.082544
C23	C25	1.385422
C24	C26	1.386078
C24	H47	1.081881
C25	C26	1.387937
C25	H48	1.081645
C26	H49	1.081445

Total SCF energy

	Value	Units
Total Energy	-1132.67607500	Eh
Nuclear Repulsion	2232.33636534	Eh
Electronic Energy	-3365.01244035	Eh
One Electron Energy	-5973.43372127	Eh
Two Electron Energy	2608.42128092	Eh
Potential Energy	-2260.40856944	Eh
Kinetic Energy	1127.73249444	Eh
Virial Ratio	2.00438365
Dispersion correction	-0.023708298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.64217	-28.79210	0.85007
y	9.15364	-9.46402	-0.31038
z	-11.06366	10.09652	-0.96714
μ [Debye]			3.36663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.676075	Eh
Final Single Point Energy	-1132.6997833
Nuclear Repulsion	2232.33636534	Eh
Dispersion correction	-0.023708298	Eh

Report data

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