Fluxametamide_CONF42_octanol

Title:	Fluxametamide_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348392
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_CONF42_octanol
Cl	5.281930	1.679406	-3.077098
Cl	4.854521	3.088247	2.081970
F	3.757444	-1.861189	2.130573
F	2.551776	-3.353335	1.154311
F	4.329806	-2.615615	0.195464
O	2.039145	-1.739387	-0.967207
O	-6.162552	-0.840879	1.461512
O	-9.086753	1.523834	-1.576907
N	0.674537	-1.728303	-1.059494
N	-6.023346	0.281394	-0.500511
N	-7.733665	1.309941	-1.583102
C	2.470834	-1.158909	0.265087
C	1.173605	-0.834244	1.019418
C	3.348836	0.048686	-0.005287
C	0.162618	-1.239384	-0.004921
C	3.287648	-2.260432	0.946744
C	-1.282638	-1.073956	0.135171
C	3.657782	0.918328	1.035285
C	3.858428	0.275851	-1.276629
C	-1.814061	-0.618492	1.338036
C	-2.142599	-1.338795	-0.929749
C	-3.179131	-0.412813	1.515718
C	4.660995	1.384973	-1.490955
C	4.470571	2.009998	0.786849
C	-4.022077	-0.653002	0.424804
C	-3.495740	-1.116745	-0.781225
C	4.984408	2.265416	-0.473756
C	-3.675049	0.082890	2.842143
C	-5.492752	-0.429511	0.533473
C	-7.363411	0.581469	-0.615580
C	-9.438479	2.359834	-2.659557
H	1.087969	0.225075	1.262976
H	1.043337	-1.386249	1.952589
H	3.262111	0.765485	2.030546
H	3.631109	-0.388387	-2.097778
H	-1.155277	-0.407007	2.171379
H	-1.758635	-1.698543	-1.874674
H	-4.152353	-1.321001	-1.618002
H	5.613468	3.125501	-0.656472
H	-2.840194	0.411691	3.460155
H	-4.201244	-0.698265	3.391919
H	-4.359641	0.925451	2.738225
H	-5.406149	0.659599	-1.207363
H	-8.024201	0.169639	0.140498
H	-10.517484	2.495570	-2.602103
H	-9.191558	1.906614	-3.623400
H	-8.956504	3.339057	-2.593399

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	1.728612
Cl2	C24	1.728403
F3	C16	1.334749
F4	C16	1.333802
F5	C16	1.332918
O6	C12	1.428936
O6	N9	1.367770
O7	C29	1.216188
O8	N11	1.369904
O8	C31	1.412352
N9	C15	1.270129
N10	H43	1.011737
N10	C30	1.378064
N10	C29	1.362365
N11	C30	1.266435
C12	C16	1.531403
C12	C13	1.535326
C12	C14	1.517325
C13	H33	1.092011
C13	C15	1.495160
C13	H32	1.090326
C14	C18	1.390868
C14	C19	1.388380
C15	C17	1.461423
C17	C21	1.394176
C17	C20	1.391669
C18	C24	1.383506
C18	H34	1.081878
C19	H35	1.080357
C19	C23	1.385713
C20	C22	1.391866
C20	H36	1.083136
C21	C26	1.379259
C21	H37	1.081541
C22	C28	1.500353
C22	C25	1.399408
C23	C27	1.383644
C24	C27	1.385060
C25	C29	1.491523
C25	C26	1.395204
C26	H38	1.083078
C27	H39	1.081133
C28	H41	1.090568
C28	H42	1.090584
C28	H40	1.089510
C30	H44	1.085312
C31	H46	1.093331
C31	H45	1.089026
C31	H47	1.093414

Solvation input


CPCM Dielectric	-0.03835656Eh
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	-2381.75165861	Eh
Nuclear Repulsion	3237.33645448	Eh
Electronic Energy	-5619.08811309	Eh
One Electron Energy	-9709.69408260	Eh
Two Electron Energy	4090.60596950	Eh
Potential Energy	-4756.48116847	Eh
Kinetic Energy	2374.72950986	Eh
Virial Ratio	2.00295703
Dispersion correction	-0.023083609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.86726	66.55615	-0.31111
y	8.56015	-6.99687	1.56328
z	-1.13505	1.46765	0.33260
μ [Debye]			4.13872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75165861	Eh
Final Single Point Energy	-2381.77474222
CPCM Dielectric	-0.03835656	Eh
Nuclear Repulsion	3237.33645448	Eh
Dispersion correction	-0.023083609	Eh

Report data

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