fluopicolide_CONF24_octanol

Title:	fluopicolide_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396897
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF24_octanol
Cl	0.368879	3.577716	0.104742
Cl	0.207748	-1.470256	-1.306344
Cl	-4.940884	-0.658254	0.006351
F	4.943253	1.100024	-0.640077
F	5.320499	1.043269	1.476534
F	4.821962	-0.764178	0.423882
O	-2.028580	1.138112	-0.862598
N	-1.671265	0.125163	1.132853
N	1.097069	0.102373	1.855458
C	-0.998123	1.241531	1.758988
C	0.470137	1.189910	1.419614
C	1.145752	2.140685	0.660844
C	3.099495	0.790634	0.785643
C	-2.405250	-1.199690	-0.710419
C	2.477616	1.941716	0.336262
C	-2.022686	0.144944	-0.160401
C	2.364595	-0.100895	1.556877
C	4.547128	0.540646	0.505565
C	-1.437008	-2.009816	-1.291563
C	-3.717916	-1.649292	-0.710297
C	-1.756042	-3.234243	-1.852512
C	-4.065693	-2.871842	-1.260707
C	-3.075979	-3.656392	-1.831283
H	-1.117236	1.148579	2.837938
H	-1.469451	2.173317	1.459628
H	-1.602533	-0.769887	1.594503
H	3.004089	2.676251	-0.259193
H	2.808502	-1.009071	1.947784
H	-0.988323	-3.849761	-2.300845
H	-5.093113	-3.208147	-1.246654
H	-3.337179	-4.611571	-2.266423

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	C12	1.725642
Cl2	C19	1.731059
Cl3	C20	1.729564
F4	C18	1.335033
F5	C18	1.339221
F6	C18	1.335953
O7	C16	1.216346
N8	C10	1.446182
N8	H26	1.009435
N8	C16	1.340296
N9	C17	1.317987
N9	C11	1.328812
C10	C11	1.507855
C10	H25	1.086274
C10	H24	1.089477
C11	C12	1.391460
C12	C15	1.385209
C13	C15	1.383353
C13	C18	1.495520
C13	C17	1.389138
C14	C16	1.502303
C14	C19	1.389793
C14	C20	1.387528
C15	H27	1.082258
C17	H28	1.083811
C19	C21	1.384077
C20	C22	1.385110
C21	C23	1.385963
C21	H29	1.081322
C22	H30	1.081152
C22	C23	1.385861
C23	H31	1.081637

Solvation input


CPCM Dielectric	-0.02834458Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.36184590	Eh
Nuclear Repulsion	2394.29402856	Eh
Electronic Energy	-4797.65587446	Eh
One Electron Energy	-8072.74582176	Eh
Two Electron Energy	3275.08994730	Eh
Potential Energy	-4800.90541516	Eh
Kinetic Energy	2397.54356925	Eh
Virial Ratio	2.00242677
Dispersion correction	-0.018016867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.50202	15.29837	-0.20365
y	-10.21458	8.39721	-1.81737
z	2.09419	-1.09010	1.00409
μ [Debye]			5.30287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.3618459	Eh
Final Single Point Energy	-2403.37986277
CPCM Dielectric	-0.02834458	Eh
Nuclear Repulsion	2394.29402856	Eh
Dispersion correction	-0.018016867	Eh

Report data

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