fluopicolide_CONF44_octanol

Title:	fluopicolide_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396882
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_CONF44_octanol
Cl	1.151209	2.319502	-1.570615
Cl	-4.938813	0.104792	-0.328431
Cl	0.024285	-1.782298	-1.147199
F	5.294654	0.101765	0.698928
F	5.026519	0.639644	2.763480
F	4.352404	-1.275208	2.058340
O	-1.947690	-0.479686	1.407767
N	-1.536679	1.130573	-0.129283
N	0.901224	1.069089	2.165429
C	-0.832909	2.021859	0.767503
C	0.589921	1.570234	0.977208
C	1.541960	1.627435	-0.038256
C	3.107340	0.597869	1.412091
C	-2.511738	-0.931979	-0.846971
C	2.816584	1.135681	0.170573
C	-1.975674	-0.071978	0.261770
C	2.115552	0.596044	2.383560
C	4.450044	0.017941	1.727876
C	-3.862841	-0.959550	-1.164175
C	-1.663807	-1.796704	-1.527814
C	-4.362804	-1.813714	-2.133100
C	-2.136089	-2.664916	-2.496933
C	-3.490539	-2.666003	-2.791362
H	-1.336556	2.055236	1.732242
H	-0.869875	3.025344	0.344891
H	-1.580226	1.364211	-1.109343
H	3.551805	1.177339	-0.621841
H	2.301836	0.196371	3.374350
H	-5.417900	-1.818731	-2.369421
H	-1.460131	-3.332145	-3.013550
H	-3.871315	-3.340347	-3.546531

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	1.726200
Cl2	C19	1.728875
Cl3	C20	1.730529
F4	C18	1.333839
F5	C18	1.338400
F6	C18	1.338273
O7	C16	1.216683
N8	C16	1.338569
N8	H26	1.008465
N8	C10	1.447034
N9	C11	1.326622
N9	C17	1.321342
C10	H25	1.089472
C10	C11	1.507444
C10	H24	1.088805
C11	C12	1.393132
C12	C15	1.382063
C13	C18	1.496292
C13	C17	1.388308
C13	C15	1.383889
C14	C19	1.388113
C14	C16	1.502090
C14	C20	1.389346
C15	H27	1.081760
C17	H28	1.084484
C19	C21	1.385054
C20	C22	1.384209
C21	H29	1.081249
C21	C23	1.385840
C22	C23	1.386082
C22	H30	1.081206
C23	H31	1.081670

Solvation input


CPCM Dielectric	-0.03223590Eh
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	-2403.36315342	Eh
Nuclear Repulsion	2390.26799311	Eh
Electronic Energy	-4793.63114653	Eh
One Electron Energy	-8064.44077945	Eh
Two Electron Energy	3270.80963292	Eh
Potential Energy	-4800.90226828	Eh
Kinetic Energy	2397.53911486	Eh
Virial Ratio	2.00242917
Dispersion correction	-0.017878957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.76367	16.50555	-0.25811
y	-0.98375	1.72000	0.73625
z	-5.88738	3.13483	-2.75254
μ [Debye]			7.27202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36315342	Eh
Final Single Point Energy	-2403.38103238
CPCM Dielectric	-0.0322359	Eh
Nuclear Repulsion	2390.26799311	Eh
Dispersion correction	-0.017878957	Eh

Report data

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