Fluxametamide_CONF58_octanol

Title:	Fluxametamide_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348388
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2F3N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Fluxametamide_CONF58_octanol
Cl	5.137455	3.247729	-1.477763
Cl	6.542304	-1.928888	-1.645696
F	1.660830	-0.529089	3.214131
F	3.732730	-0.870930	2.759799
F	2.925336	1.123978	2.662289
O	2.012723	-1.776284	0.833628
O	-5.891928	-1.386595	-1.949056
O	-9.612205	0.916080	0.076100
N	0.707336	-1.979932	0.481164
N	-6.250138	0.106957	-0.286782
N	-8.272224	0.919024	0.362314
C	2.301899	-0.380050	0.936875
C	0.992162	0.317860	0.543362
C	3.494270	-0.032497	0.068879
C	0.112254	-0.869722	0.318081
C	2.659962	-0.159887	2.411707
C	-1.298964	-0.810316	-0.059474
C	4.366855	-1.029713	-0.346959
C	3.733467	1.292309	-0.277333
C	-1.909618	0.420520	-0.271570
C	-2.051387	-1.976143	-0.214600
C	-3.259662	0.531460	-0.599745
C	4.842207	1.600480	-1.046817
C	5.463609	-0.685511	-1.119508
C	-4.001638	-0.646831	-0.720934
C	-3.382938	-1.887013	-0.556560
C	5.724346	0.625217	-1.480728
C	-3.837129	1.898395	-0.834873
C	-5.454108	-0.674925	-1.064759
C	-7.615449	0.202589	-0.449496
C	-10.300748	1.711289	1.017974
H	1.095071	0.904630	-0.370655
H	0.589361	0.987645	1.305239
H	4.199124	-2.065416	-0.088888
H	3.062578	2.082819	0.032242
H	-1.330760	1.332064	-0.184286
H	-1.599279	-2.947793	-0.068297
H	-3.960484	-2.794621	-0.675975
H	6.584177	0.878783	-2.085312
H	-4.317962	2.296804	0.061571
H	-4.576248	1.907247	-1.635569
H	-3.049404	2.599665	-1.109113
H	-5.842077	0.611000	0.489575
H	-8.048056	-0.350912	-1.276629
H	-10.188781	1.329131	2.036212
H	-11.353207	1.668153	0.741285
H	-9.972752	2.753985	0.991606

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	C23	1.728096
Cl2	C24	1.728133
F3	C16	1.333589
F4	C16	1.333260
F5	C16	1.334737
O6	C12	1.429599
O6	N9	1.367384
O7	C29	1.216611
O8	N11	1.370210
O8	C31	1.411940
N9	C15	1.270152
N10	C30	1.378294
N10	C29	1.360239
N10	H43	1.011585
N11	C30	1.266360
C12	C16	1.533561
C12	C13	1.535364
C12	C14	1.515242
C13	H33	1.091475
C13	H32	1.091016
C13	C15	1.495106
C14	C19	1.390032
C14	C18	1.388800
C15	C17	1.462058
C17	C21	1.396194
C17	C20	1.390266
C18	C24	1.384982
C18	H34	1.080470
C19	H35	1.082051
C19	C23	1.384334
C20	H36	1.083332
C20	C22	1.393781
C21	C26	1.377646
C21	H37	1.081624
C22	C28	1.502420
C22	C25	1.397707
C23	C27	1.384769
C24	C27	1.384367
C25	C26	1.395658
C25	C29	1.492874
C26	H38	1.082392
C27	H39	1.081262
C28	H40	1.092493
C28	H42	1.089724
C28	H41	1.089720
C30	H44	1.085201
C31	H45	1.093339
C31	H46	1.089076
C31	H47	1.093385

Solvation input


CPCM Dielectric	-0.04061388Eh
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	-2381.75107022	Eh
Nuclear Repulsion	3232.46295266	Eh
Electronic Energy	-5614.21402288	Eh
One Electron Energy	-9699.81809233	Eh
Two Electron Energy	4085.60406945	Eh
Potential Energy	-4756.47498325	Eh
Kinetic Energy	2374.72391304	Eh
Virial Ratio	2.00295915
Dispersion correction	-0.023286431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.36788	68.72660	-0.64128
y	9.01210	-6.33639	2.67571
z	-5.49762	6.06631	0.56870
μ [Debye]			7.14153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75107022	Eh
Final Single Point Energy	-2381.77435665
CPCM Dielectric	-0.04061388	Eh
Nuclear Repulsion	3232.46295266	Eh
Dispersion correction	-0.023286431	Eh

Report data

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