fluxapyroxad_CONF6_gas

Title:	fluxapyroxad_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422413
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF6_gas
F	0.398791	1.662942	-0.586915
F	0.770834	1.555915	1.559320
F	-3.161501	1.719645	-2.535983
F	-2.558679	2.239816	2.060745
F	-3.278714	3.259316	-0.326151
O	2.681611	-2.506553	0.377298
N	0.728308	-1.382215	0.041111
N	4.647705	1.011636	-0.212264
N	3.673549	1.889650	-0.035570
C	-1.573587	-2.054152	0.049536
C	-0.217253	-2.412472	0.116793
C	2.849121	-0.209250	0.055031
C	-2.000849	-0.636314	-0.053355
C	2.577888	1.178555	0.124265
C	2.080290	-1.470248	0.180845
C	4.210258	-0.252067	-0.157202
C	-2.549346	-3.041145	0.083048
C	0.119770	-3.762497	0.233446
C	-2.057693	0.160488	1.085387
C	-2.372950	-0.108714	-1.285849
C	-2.212820	-4.379155	0.196498
C	1.326192	1.931325	0.381502
C	-0.874902	-4.725725	0.274448
C	6.000441	1.473297	-0.398783
C	-2.800315	1.201045	-1.365375
C	-2.490156	1.466110	0.981493
C	-2.865363	2.000586	-0.238261
H	0.349587	-0.480279	-0.198780
H	4.861875	-1.102736	-0.268969
H	-3.588679	-2.743011	0.029350
H	1.152302	-4.060969	0.287827
H	-1.772784	-0.233722	2.051359
H	-2.332260	-0.714063	-2.181463
H	1.505259	3.007698	0.393725
H	-2.984499	-5.136024	0.226641
H	-0.588225	-5.765113	0.365368
H	6.637165	0.624546	-0.630453
H	6.040269	2.182650	-1.221428
H	6.365489	1.955613	0.505470

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	C22	1.367455
F2	C22	1.355216
F3	C25	1.330310
F4	C26	1.329700
F5	C27	1.327774
O6	C15	1.214129
N7	C15	1.362032
N7	H28	1.007207
N7	C11	1.400444
N8	C24	1.441463
N8	N9	1.323295
N8	C16	1.338408
N9	C14	1.315932
C10	C13	1.484387
C10	C11	1.404478
C10	C17	1.388303
C11	C18	1.396338
C12	C15	1.482244
C12	C16	1.378249
C12	C14	1.415755
C13	C19	1.390992
C13	C20	1.391353
C14	C22	1.483097
C16	H29	1.077374
C17	H30	1.082580
C17	C21	1.384338
C18	H31	1.076181
C18	C23	1.385230
C19	H32	1.081516
C19	C26	1.379299
C20	C25	1.380012
C20	H33	1.081771
C21	C23	1.384273
C21	H35	1.081318
C22	H34	1.091235
C23	H36	1.082025
C24	H38	1.086974
C24	H39	1.087916
C24	H37	1.086033
C25	C27	1.383432
C26	C27	1.383562

Total SCF energy

	Value	Units
Total Energy	-1431.98836525	Eh
Nuclear Repulsion	2542.14871527	Eh
Electronic Energy	-3974.13708051	Eh
One Electron Energy	-7019.68373146	Eh
Two Electron Energy	3045.54665094	Eh
Potential Energy	-2858.69659886	Eh
Kinetic Energy	1426.70823361	Eh
Virial Ratio	2.00370092
Dispersion correction	-0.020632747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97915	-20.37288	1.60627
y	-21.44788	21.36997	-0.07791
z	-0.91122	0.51670	-0.39453
μ [Debye]			4.20882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.98836525	Eh
Final Single Point Energy	-1432.00899799
Nuclear Repulsion	2542.14871527	Eh
Dispersion correction	-0.020632747	Eh

Report data

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