fluindapyr_CONF2_gas

Title:	fluindapyr_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422620
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF2_gas
F	4.817976	1.909761	0.277215
F	-1.896923	-1.685893	1.764406
F	-1.848945	-2.322019	-0.316808
O	-1.638466	2.567126	0.026906
N	-0.535482	0.578677	-0.091176
N	-5.127894	0.454624	-0.152964
N	-4.712277	-0.754896	0.187678
C	3.996029	-0.972700	0.061438
C	2.932214	-2.089458	0.202442
C	1.576399	-1.509841	-0.236024
C	3.132219	0.269116	0.080342
C	1.782058	-0.027007	-0.043455
C	4.983193	-1.034836	1.227943
C	4.766374	-1.075698	-1.259259
C	1.210314	-1.858664	-1.681253
C	0.808162	0.975026	-0.016754
C	3.515733	1.591303	0.185413
C	1.225231	2.300687	0.104368
C	2.576693	2.600469	0.198326
C	-1.648598	1.353355	-0.013843
C	-2.950990	0.642704	-0.001995
C	-3.401991	-0.669418	0.281575
C	-4.116727	1.325311	-0.269123
C	-2.684708	-1.903736	0.683281
C	-6.536242	0.715564	-0.328459
H	2.866976	-2.385299	1.252013
H	3.202806	-2.985244	-0.361055
H	0.788458	-1.893248	0.420268
H	4.478199	-0.875399	2.181527
H	5.456143	-2.018574	1.262354
H	5.775423	-0.293554	1.137540
H	5.340306	-2.004069	-1.295041
H	4.100693	-1.061542	-2.121844
H	5.467627	-0.248269	-1.370555
H	1.990165	-1.543616	-2.373873
H	0.285603	-1.379384	-2.004299
H	1.075660	-2.935090	-1.792662
H	0.508397	3.103330	0.124836
H	2.894508	3.630770	0.287741
H	-0.676737	-0.409820	-0.203653
H	-4.263279	2.361644	-0.525679
H	-3.384315	-2.712607	0.901634
H	-6.731653	1.115497	-1.321709
H	-7.067544	-0.223435	-0.213150
H	-6.894841	1.421820	0.418627

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.343756
F2	C24	1.355320
F3	C24	1.368809
O4	C20	1.214497
N5	C20	1.358357
N5	C16	1.402858
N5	H40	1.004853
N6	N7	1.323523
N6	C25	1.443029
N6	C23	1.339421
N7	C22	1.316424
C8	C11	1.512823
C8	C9	1.548784
C8	C13	1.529408
C8	C14	1.532410
C9	H27	1.092328
C9	C10	1.538325
C9	H26	1.092418
C10	C15	1.531138
C10	C12	1.509362
C10	H28	1.094793
C11	C17	1.380689
C11	C12	1.387786
C12	C16	1.397590
C13	H30	1.092065
C13	H31	1.088715
C13	H29	1.090762
C14	H33	1.089672
C14	H32	1.092040
C14	H34	1.090312
C15	H37	1.090521
C15	H35	1.089562
C15	H36	1.090485
C16	C18	1.394989
C17	C19	1.378542
C18	C19	1.387497
C18	H38	1.076339
C19	H39	1.081906
C20	C21	1.483708
C21	C23	1.377045
C21	C22	1.416149
C22	C24	1.483039
C23	H41	1.077629
C24	H42	1.091513
C25	H43	1.088429
C25	H45	1.088820
C25	H44	1.085033

Total SCF energy

	Value	Units
Total Energy	-1237.12558938	Eh
Nuclear Repulsion	2292.93311537	Eh
Electronic Energy	-3530.05870475	Eh
One Electron Energy	-6249.43437417	Eh
Two Electron Energy	2719.37566941	Eh
Potential Energy	-2469.29622107	Eh
Kinetic Energy	1232.17063169	Eh
Virial Ratio	2.00402132
Dispersion correction	-0.023787348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.27652	-15.18329	-1.90677
y	-8.70994	8.01318	-0.69676
z	-7.61726	7.19336	-0.42390
μ [Debye]			5.27135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.12558938	Eh
Final Single Point Energy	-1237.14937673
Nuclear Repulsion	2292.93311537	Eh
Dispersion correction	-0.023787348	Eh

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