Fenpropathrin_CONF14_gas

Title:	Fenpropathrin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413035
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_CONF14_gas
O	-0.007188	1.977928	0.458724
O	1.047570	1.774361	-1.509338
O	-2.488311	-2.351417	0.659282
N	-2.018587	4.608034	0.791710
C	3.114740	0.111969	0.199641
C	3.655054	1.506606	0.220868
C	2.186168	1.274317	0.554034
C	2.952688	-0.633166	-1.105671
C	3.426551	-0.846136	1.329855
C	4.518804	1.966814	1.376623
C	4.059959	2.197261	-1.061887
C	1.074208	1.692362	-0.312581
C	-1.213319	2.321343	-0.187148
C	-2.258707	1.234967	-0.014134
C	-1.658411	3.599874	0.375494
C	-1.863696	-0.065239	0.259444
C	-3.605023	1.531863	-0.188269
C	-2.820751	-1.068832	0.347013
C	-4.549025	0.523531	-0.084280
C	-4.166015	-0.781796	0.176373
C	-1.354589	-2.910554	0.143916
C	-0.599773	-3.712108	0.987939
C	-0.986545	-2.743998	-1.186121
C	0.525945	-4.354834	0.495523
C	0.145377	-3.386398	-1.662627
C	0.906904	-4.192516	-0.828208
H	1.942308	1.349989	1.607983
H	3.882819	-1.154990	-1.339674
H	2.169909	-1.388571	-1.013677
H	2.701808	-0.006648	-1.954764
H	3.440631	-0.374936	2.310586
H	2.679705	-1.641677	1.362386
H	4.400115	-1.315382	1.174397
H	5.555800	1.661036	1.224798
H	4.503684	3.055588	1.446134
H	4.198680	1.579848	2.341877
H	3.465992	1.926061	-1.927546
H	3.986072	3.279745	-0.945366
H	5.103145	1.963773	-1.283621
H	-1.034877	2.476206	-1.257606
H	-0.822766	-0.310149	0.420237
H	-3.924369	2.546432	-0.389972
H	-5.597480	0.757057	-0.210845
H	-4.898446	-1.573839	0.257748
H	-0.903724	-3.834811	2.019186
H	-1.578843	-2.124732	-1.847436
H	1.108940	-4.984246	1.154881
H	0.428954	-3.257969	-2.698929
H	1.786557	-4.693484	-1.208755

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	1.410616
O1	C12	1.358630
O2	C12	1.199859
O3	C18	1.361269
O3	C21	1.365123
N4	C15	1.148629
C5	C7	1.529344
C5	C8	1.511730
C5	C9	1.514125
C5	C6	1.495795
C6	C10	1.514472
C6	C11	1.512089
C6	C7	1.524003
C7	H27	1.084436
C7	C12	1.470455
C8	H28	1.091880
C8	H29	1.091715
C8	H30	1.084631
C9	H31	1.088146
C9	H33	1.091873
C9	H32	1.091661
C10	H35	1.091095
C10	H34	1.091747
C10	H36	1.088089
C11	H38	1.091242
C11	H39	1.091751
C11	H37	1.084302
C13	H40	1.096223
C13	C15	1.466054
C13	C14	1.517558
C14	C16	1.386151
C14	C17	1.389618
C16	H41	1.081374
C16	C18	1.389540
C17	C19	1.385167
C17	H42	1.082597
C18	C20	1.386089
C19	H43	1.081578
C19	C20	1.385105
C20	H44	1.081855
C21	C23	1.390034
C21	C22	1.387303
C22	H45	1.082087
C22	C24	1.386655
C23	C25	1.385995
C23	H46	1.082425
C24	C26	1.386990
C24	H47	1.082033
C25	C26	1.387806
C25	H48	1.082050
C26	H49	1.081469

Total SCF energy

	Value	Units
Total Energy	-1132.67494057	Eh
Nuclear Repulsion	2303.62192644	Eh
Electronic Energy	-3436.29686701	Eh
One Electron Energy	-6115.47576217	Eh
Two Electron Energy	2679.17889515	Eh
Potential Energy	-2260.38423839	Eh
Kinetic Energy	1127.70929782	Eh
Virial Ratio	2.00440330
Dispersion correction	-0.026248366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.58915	-29.66191	0.92724
y	-5.64169	4.11989	-1.52180
z	-0.84205	0.66526	-0.17679
μ [Debye]			4.55181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.67494057	Eh
Final Single Point Energy	-1132.70118893
Nuclear Repulsion	2303.62192644	Eh
Dispersion correction	-0.026248366	Eh

Report data

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