fluopyram_CONF5_gas

Title:	fluopyram_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422553
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF5_gas
Cl	-1.719373	-3.046818	-1.572968
F	0.512236	1.306326	-0.228528
F	1.510774	1.517681	-2.117193
F	1.363257	-0.417787	-1.200386
F	-3.550344	2.232717	-1.269953
F	-5.170256	0.905010	-0.791844
F	-4.324994	2.167291	0.737101
O	3.257384	-2.123841	0.845729
N	1.558591	-0.968525	1.792420
N	-1.355822	-0.531396	1.438230
C	-0.139702	-2.586181	1.021564
C	0.771954	-2.124985	2.150615
C	-1.169863	-1.566332	0.633381
C	3.352621	0.239500	0.727185
C	2.709685	-1.072796	1.097983
C	2.856940	1.130118	-0.225945
C	-1.933389	-1.692155	-0.532143
C	-3.043276	0.339436	0.009899
C	-2.873093	-0.735301	-0.851583
C	4.563208	0.523712	1.349566
C	3.559439	2.295259	-0.515915
C	-2.256532	0.392871	1.147091
C	1.563545	0.877898	-0.947418
C	5.253031	1.689354	1.067037
C	4.748033	2.579202	0.132763
C	-4.026809	1.416612	-0.324887
H	0.465136	-2.858831	0.154319
H	-0.650596	-3.507910	1.320893
H	0.191466	-1.877798	3.037659
H	1.447515	-2.937519	2.414042
H	1.138313	-0.065414	1.931043
H	-3.460459	-0.835805	-1.754710
H	4.965849	-0.183021	2.062898
H	3.188573	2.985702	-1.260237
H	-2.349542	1.205083	1.857427
H	6.187797	1.897680	1.569909
H	5.282395	3.489657	-0.101654

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.721694
F2	C23	1.343728
F3	C23	1.334347
F4	C23	1.335256
F5	C26	1.336486
F6	C26	1.336883
F7	C26	1.334261
O8	C15	1.211735
N9	C12	1.443780
N9	H31	1.005713
N9	C15	1.348381
N10	C22	1.322993
N10	C13	1.324181
C11	C12	1.522687
C11	H27	1.091916
C11	C13	1.500670
C11	H28	1.095534
C12	H30	1.089031
C12	H29	1.088538
C13	C17	1.399017
C14	C20	1.390559
C14	C15	1.507640
C14	C16	1.395477
C16	C23	1.502334
C16	C21	1.391093
C17	C19	1.378642
C18	C22	1.383845
C18	C26	1.496572
C18	C19	1.387866
C19	H32	1.082007
C20	H33	1.081866
C20	C24	1.383618
C21	H34	1.080865
C21	C25	1.383533
C22	H35	1.083013
C24	H36	1.081697
C24	C25	1.385540
C25	H37	1.081398

Total SCF energy

	Value	Units
Total Energy	-1860.55305751	Eh
Nuclear Repulsion	2672.72796546	Eh
Electronic Energy	-4533.28102297	Eh
One Electron Energy	-7878.68392977	Eh
Two Electron Energy	3345.40290681	Eh
Potential Energy	-3715.39187674	Eh
Kinetic Energy	1854.83881923	Eh
Virial Ratio	2.00308072
Dispersion correction	-0.020757126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.74741	-26.52310	0.22430
y	-5.62798	6.31218	0.68420
z	17.25130	-16.50946	0.74184
μ [Debye]			2.62775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55305751	Eh
Final Single Point Energy	-1860.57381464
Nuclear Repulsion	2672.72796546	Eh
Dispersion correction	-0.020757126	Eh

Report data

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