fluxapyroxad_CONF10_octanol

Title:	fluxapyroxad_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422410
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_CONF10_octanol
F	3.691897	-1.863115	-1.277585
F	2.694565	-0.663866	-2.797372
F	-1.883389	2.942968	-1.027648
F	-3.564639	1.319769	3.009544
F	-3.019331	3.392131	1.374234
O	0.577916	-0.788444	1.519799
N	0.552174	-1.251243	-0.690659
N	3.431520	2.066220	0.470725
N	3.979375	1.413227	-0.542383
C	-1.774666	-1.829517	-0.192100
C	-0.500443	-2.191387	-0.641654
C	2.138476	0.330978	0.167857
C	-2.094608	-0.446064	0.216573
C	3.213523	0.361596	-0.747845
C	1.033847	-0.617275	0.402172
C	2.336927	1.456126	0.938924
C	-2.765104	-2.808842	-0.150744
C	-0.247625	-3.490074	-1.063811
C	-2.689867	-0.212774	1.452616
C	-1.822925	0.624692	-0.631779
C	-2.512482	-4.104232	-0.574565
C	3.625753	-0.606029	-1.792247
C	-1.252271	-4.444382	-1.043122
C	3.998061	3.312197	0.936986
C	-2.135131	1.904495	-0.228248
C	-2.997666	1.077254	1.826415
C	-2.721972	2.149405	0.999202
H	0.948327	-1.050804	-1.595518
H	1.766405	1.853864	1.762862
H	-3.757474	-2.543607	0.192063
H	0.748274	-3.751341	-1.399398
H	-2.895759	-1.026008	2.136191
H	-1.384966	0.474212	-1.609159
H	4.587100	-0.346185	-2.235058
H	-3.302771	-4.842619	-0.546313
H	-1.045212	-5.451844	-1.378787
H	3.355098	4.148460	0.669613
H	4.121965	3.285120	2.016756
H	4.969057	3.445109	0.470957

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	1.359970
F2	C22	1.371398
F3	C25	1.334481
F4	C26	1.334191
F5	C27	1.331705
O6	C15	1.219123
N7	C15	1.352111
N7	H28	1.007910
N7	C11	1.412188
N8	N9	1.323984
N8	C24	1.445969
N8	C16	1.337744
N9	C14	1.317069
C10	C13	1.477606
C10	C17	1.393469
C10	C11	1.398818
C11	C18	1.388784
C12	C14	1.412506
C12	C16	1.378363
C12	C15	1.474548
C13	C20	1.392850
C13	C19	1.391603
C14	C22	1.482230
C16	H29	1.078223
C17	H30	1.082896
C17	C21	1.386174
C18	H31	1.082910
C18	C23	1.385801
C19	C26	1.377911
C19	H32	1.082135
C20	H33	1.081538
C20	C25	1.377754
C21	H35	1.081929
C21	C23	1.386860
C22	H34	1.089857
C23	H36	1.081908
C24	H37	1.088221
C24	H38	1.087193
C24	H39	1.085211
C25	C27	1.382388
C26	C27	1.381954

Solvation input


CPCM Dielectric	-0.03130072Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1432.00831211	Eh
Nuclear Repulsion	2515.53010729	Eh
Electronic Energy	-3947.53841939	Eh
One Electron Energy	-6967.32543876	Eh
Two Electron Energy	3019.78701937	Eh
Potential Energy	-2858.70114177	Eh
Kinetic Energy	1426.69282966	Eh
Virial Ratio	2.00372574
Dispersion correction	-0.020073296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.53094	-8.56565	0.96529
y	-10.12138	10.46290	0.34152
z	-0.68449	-0.14179	-0.82629
μ [Debye]			3.34434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00831211	Eh
Final Single Point Energy	-1432.0283854
CPCM Dielectric	-0.03130072	Eh
Nuclear Repulsion	2515.53010729	Eh
Dispersion correction	-0.020073296	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License