fluxapyroxad_CONF12_water

Title:	fluxapyroxad_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422393
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_CONF12_water
F	2.615212	-1.226143	-2.939357
F	2.623111	-2.282023	-1.022576
F	-2.054445	1.659376	3.344261
F	-1.944078	3.143906	-1.075008
F	-2.244186	3.661729	1.552593
O	1.989886	-0.478916	2.533748
N	0.695046	-1.913908	1.401687
N	1.713984	1.955551	-0.817183
N	1.826516	1.001131	-1.732791
C	-1.154333	-1.540029	-0.186921
C	-0.155721	-2.351738	0.368378
C	1.558103	0.089548	0.306237
C	-1.437633	-0.168963	0.286820
C	1.739462	-0.135659	-1.073952
C	1.436745	-0.784875	1.483334
C	1.561121	1.465267	0.415530
C	-1.918683	-2.056211	-1.234681
C	-0.000013	-3.662073	-0.076089
C	-1.559676	0.863624	-0.639958
C	-1.613076	0.097106	1.643159
C	-1.746921	-3.353050	-1.687423
C	1.904354	-1.425980	-1.802045
C	-0.795155	-4.167010	-1.089540
C	1.683612	3.345837	-1.209905
C	-1.880327	1.385343	2.051128
C	-1.834101	2.140323	-0.201758
C	-1.986974	2.422213	1.142294
H	0.776187	-2.529640	2.200590
H	1.457019	2.101172	1.279690
H	-2.687724	-1.435981	-1.676877
H	0.766600	-4.281585	0.370648
H	-1.422748	0.687247	-1.698669
H	-1.558357	-0.687486	2.385289
H	0.968020	-1.915048	-2.074258
H	-2.364338	-3.729822	-2.491280
H	-0.658154	-5.187041	-1.421783
H	1.967976	3.962746	-0.363523
H	2.390338	3.508616	-2.017566
H	0.689506	3.632992	-1.544696

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	1.355999
F2	C22	1.362715
F3	C25	1.333268
F4	C26	1.334856
F5	C27	1.330753
O6	C15	1.225947
N7	C15	1.353329
N7	H28	1.011907
N7	C11	1.408271
N8	C16	1.335413
N8	N9	1.327373
N8	C24	1.445008
N9	C14	1.316791
C10	C13	1.478009
C10	C17	1.395878
C10	C11	1.401590
C11	C18	1.392399
C12	C14	1.410153
C12	C16	1.380057
C12	C15	1.471360
C13	C19	1.392856
C13	C20	1.393280
C14	C22	1.490717
C16	H29	1.077954
C17	C21	1.384294
C17	H30	1.082426
C18	H31	1.082157
C18	C23	1.383581
C19	H32	1.082001
C19	C26	1.377421
C20	C25	1.377467
C20	H33	1.081358
C21	H35	1.081363
C21	C23	1.387751
C22	H34	1.090875
C23	H36	1.081489
C24	H39	1.087561
C24	H38	1.085484
C24	H37	1.085266
C25	C27	1.382914
C26	C27	1.381777

Solvation input


CPCM Dielectric	-0.04144582Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1431.99403964	Eh
Nuclear Repulsion	2672.95855262	Eh
Electronic Energy	-4104.95259226	Eh
One Electron Energy	-7280.76479415	Eh
Two Electron Energy	3175.81220189	Eh
Potential Energy	-2858.68276513	Eh
Kinetic Energy	1426.68872550	Eh
Virial Ratio	2.00371862
Dispersion correction	-0.025967422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.32341	-3.13917	-1.81576
y	-10.12341	9.42124	-0.70218
z	-6.39616	5.43474	-0.96142
μ [Debye]			5.51890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99403964	Eh
Final Single Point Energy	-1432.02000706
CPCM Dielectric	-0.04144582	Eh
Nuclear Repulsion	2672.95855262	Eh
Dispersion correction	-0.025967422	Eh

Report data

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