fluxapyroxad_CONF20_octanol

Title:	fluxapyroxad_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422408
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_CONF20_octanol
F	5.727321	-0.018740	-1.391761
F	4.728570	-1.388899	-0.012841
F	-4.093792	1.785481	2.808298
F	-2.442323	2.569136	-1.481366
F	-3.669029	3.462634	0.743488
O	1.926360	-2.161507	-1.121285
N	0.283749	-1.194767	0.128120
N	2.580337	2.251786	-0.702923
N	3.736235	1.647926	-0.951424
C	-2.004587	-1.870091	0.426697
C	-0.662627	-2.224830	0.210569
C	2.122051	0.120459	-0.616173
C	-2.430517	-0.453673	0.506943
C	3.478924	0.360199	-0.914430
C	1.452906	-1.185900	-0.563966
C	1.585120	1.386673	-0.488933
C	-2.955684	-2.873659	0.581569
C	-0.311560	-3.571644	0.137118
C	-2.215480	0.415387	-0.563223
C	-3.072164	0.009494	1.652418
C	-2.606621	-4.211523	0.495666
C	4.552536	-0.648322	-1.143766
C	-1.282499	-4.552118	0.269026
C	2.509422	3.693593	-0.633404
C	-3.485596	1.323794	1.716556
C	-2.637654	1.724034	-0.469021
C	-3.272575	2.195273	0.665732
H	0.034657	-0.339486	0.600472
H	0.581315	1.726722	-0.286876
H	-3.989015	-2.596379	0.748829
H	0.717387	-3.862174	-0.001953
H	-1.743781	0.075878	-1.476622
H	-3.240115	-0.642168	2.499958
H	4.342287	-1.328397	-1.967478
H	-3.362435	-4.977709	0.604151
H	-0.990990	-5.592360	0.205925
H	3.329600	4.111460	-1.208807
H	1.569281	4.036184	-1.057497
H	2.583613	4.033537	0.398045

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	1.355727
F2	C22	1.363244
F3	C25	1.332275
F4	C26	1.333114
F5	C27	1.330198
O6	C15	1.219251
N7	C15	1.358672
N7	H28	1.008300
N7	C11	1.401233
N8	C24	1.445223
N8	C16	1.335915
N8	N9	1.327592
N9	C14	1.313704
C10	C13	1.481248
C10	C11	1.404780
C10	C17	1.391301
C11	C18	1.393754
C12	C16	1.381225
C12	C14	1.409800
C12	C15	1.468691
C13	C19	1.395264
C13	C20	1.392245
C14	C22	1.490756
C16	H29	1.078928
C17	C21	1.385317
C17	H30	1.082882
C18	H31	1.078184
C18	C23	1.386164
C19	H32	1.082619
C19	C26	1.378282
C20	C25	1.379284
C20	H33	1.082218
C21	H35	1.081695
C21	C23	1.385882
C22	H34	1.088673
C23	H36	1.082156
C24	H39	1.088556
C24	H37	1.085538
C24	H38	1.086779
C25	C27	1.381696
C26	C27	1.383060

Solvation input


CPCM Dielectric	-0.03449351Eh
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	-1432.00764824	Eh
Nuclear Repulsion	2443.66129305	Eh
Electronic Energy	-3875.66894129	Eh
One Electron Energy	-6821.62934710	Eh
Two Electron Energy	2945.96040581	Eh
Potential Energy	-2858.68732574	Eh
Kinetic Energy	1426.67967750	Eh
Virial Ratio	2.00373452
Dispersion correction	-0.018955320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.20137	-2.24084	-2.44221
y	-10.89601	12.00155	1.10554
z	-1.30955	1.93862	0.62908
μ [Debye]			6.99911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1432.00764824	Eh
Final Single Point Energy	-1432.02660356
CPCM Dielectric	-0.03449351	Eh
Nuclear Repulsion	2443.66129305	Eh
Dispersion correction	-0.018955320	Eh

Report data

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