Fluxametamide_CONF29_octanol

Title:	Fluxametamide_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348394
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_CONF29_octanol
Cl	5.523691	1.409725	-3.114644
Cl	5.040651	3.061473	1.968471
F	3.665269	-1.806541	2.138356
F	2.417404	-3.270889	1.172589
F	4.230382	-2.612933	0.223039
O	1.966584	-1.668979	-0.974025
O	-6.150344	-0.547207	1.641984
O	-9.280826	1.241678	-1.553095
N	0.600541	-1.642892	-1.042194
N	-6.119156	0.298138	-0.457084
N	-7.919353	1.090491	-1.598126
C	2.427820	-1.085717	0.246118
C	1.149459	-0.678898	0.991883
C	3.375606	0.060277	-0.050025
C	0.113965	-1.113004	0.004549
C	3.193350	-2.208177	0.955955
C	-1.326983	-0.928062	0.168240
C	3.713569	0.948456	0.964652
C	3.938835	0.196994	-1.311914
C	-1.820444	-0.337040	1.327782
C	-2.222182	-1.311281	-0.829616
C	-3.179215	-0.109354	1.526299
C	4.830049	1.232627	-1.541309
C	4.614455	1.965368	0.701976
C	-4.058662	-0.472527	0.499805
C	-3.570399	-1.072287	-0.661806
C	5.188223	2.127386	-0.548148
C	-3.629039	0.532246	2.806079
C	-5.527876	-0.256413	0.638360
C	-7.474523	0.525400	-0.555533
C	-9.733806	1.832629	-2.752910
H	1.098516	0.396071	1.169179
H	1.014196	-1.166589	1.959255
H	3.278400	0.864211	1.951542
H	3.690432	-0.483207	-2.113847
H	-1.135184	-0.030304	2.108587
H	-1.870581	-1.782050	-1.737785
H	-4.253910	-1.375417	-1.445444
H	5.888204	2.928162	-0.742208
H	-2.771384	0.909803	3.361574
H	-4.149827	-0.176002	3.450710
H	-4.304244	1.370628	2.632016
H	-5.542581	0.597908	-1.232639
H	-8.086057	0.195894	0.278405
H	-10.812435	1.942948	-2.649730
H	-9.526291	1.204016	-3.623245
H	-9.293504	2.820148	-2.915360

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	1.728550
Cl2	C24	1.728323
F3	C16	1.334950
F4	C16	1.333559
F5	C16	1.332827
O6	C12	1.428874
O6	N9	1.367992
O7	C29	1.216260
O8	N11	1.370582
O8	C31	1.412080
N9	C15	1.270121
N10	H43	1.011823
N10	C30	1.377810
N10	C29	1.362768
N11	C30	1.266571
C12	C16	1.532913
C12	C13	1.534886
C12	C14	1.516345
C13	H33	1.091763
C13	C15	1.495167
C13	H32	1.090682
C14	C18	1.390198
C14	C19	1.388626
C15	C17	1.461961
C17	C21	1.394258
C17	C20	1.391887
C18	C24	1.383728
C18	H34	1.081860
C19	C23	1.385431
C19	H35	1.080497
C20	C22	1.391944
C20	H36	1.083201
C21	C26	1.379481
C21	H37	1.081674
C22	C25	1.399647
C22	C28	1.500610
C23	C27	1.383926
C24	C27	1.385016
C25	C29	1.491473
C25	C26	1.395512
C26	H38	1.083127
C27	H39	1.081145
C28	H42	1.090451
C28	H40	1.089356
C28	H41	1.090130
C30	H44	1.085357
C31	H46	1.093481
C31	H45	1.089154
C31	H47	1.093366

Solvation input


CPCM Dielectric	-0.03850902Eh
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	-2381.75193824	Eh
Nuclear Repulsion	3232.64101388	Eh
Electronic Energy	-5614.39295212	Eh
One Electron Energy	-9700.33060362	Eh
Two Electron Energy	4085.93765150	Eh
Potential Energy	-4756.47580216	Eh
Kinetic Energy	2374.72386392	Eh
Virial Ratio	2.00295953
Dispersion correction	-0.023050113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.88404	67.56443	-0.31960
y	8.82209	-7.35016	1.47193
z	-1.35117	1.54139	0.19021
μ [Debye]			3.85893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75193824	Eh
Final Single Point Energy	-2381.77498835
CPCM Dielectric	-0.03850902	Eh
Nuclear Repulsion	3232.64101388	Eh
Dispersion correction	-0.023050113	Eh

Report data

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