Fluxametamide_CONF25_octanol

Title:	Fluxametamide_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348395
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_CONF25_octanol
Cl	5.614689	1.242504	-3.140727
Cl	5.121774	3.074188	1.878886
F	3.614091	-1.736435	2.194076
F	2.377843	-3.217846	1.238481
F	4.213448	-2.589759	0.311248
O	1.951282	-1.668162	-0.941282
O	-6.141320	-0.455810	1.672176
O	-9.366743	1.095988	-1.537025
N	0.585704	-1.629007	-1.013474
N	-6.158896	0.292009	-0.462540
N	-8.001943	0.986056	-1.601583
C	2.416205	-1.054280	0.262385
C	1.141067	-0.603957	0.988176
C	3.389617	0.060967	-0.062441
C	0.102591	-1.057650	0.013030
C	3.162769	-2.164280	1.012535
C	-1.337105	-0.857282	0.170383
C	3.741073	0.971991	0.926717
C	3.971042	0.138757	-1.321061
C	-1.825602	-0.217042	1.305655
C	-2.236668	-1.281935	-0.806650
C	-3.184166	0.012330	1.503264
C	4.895576	1.139372	-1.572758
C	4.676527	1.951693	0.643179
C	-4.068810	-0.398783	0.499668
C	-3.584913	-1.041557	-0.640539
C	5.269379	2.054718	-0.604233
C	-3.628003	0.706110	2.757607
C	-5.538705	-0.197242	0.647824
C	-7.521811	0.476423	-0.546239
C	-9.858795	1.645961	-2.740673
H	1.104452	0.477133	1.127749
H	0.996351	-1.056137	1.971510
H	3.290659	0.933276	1.909534
H	3.710770	-0.559265	-2.103719
H	-1.137147	0.122972	2.069712
H	-1.888598	-1.790914	-1.695193
H	-4.271586	-1.379487	-1.406972
H	5.999478	2.823844	-0.814475
H	-4.123065	0.017912	3.442440
H	-4.323755	1.520923	2.556937
H	-2.770779	1.126931	3.280616
H	-5.603336	0.569014	-1.261158
H	-8.107879	0.165486	0.312705
H	-10.938592	1.721590	-2.621032
H	-9.643903	1.006615	-3.601186
H	-9.455620	2.644465	-2.930080

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	1.728088
Cl2	C24	1.727777
F3	C16	1.335209
F4	C16	1.333102
F5	C16	1.332952
O6	C12	1.428922
O6	N9	1.368045
O7	C29	1.216264
O8	N11	1.370741
O8	C31	1.411862
N9	C15	1.270259
N10	H43	1.011518
N10	C30	1.377879
N10	C29	1.362685
N11	C30	1.266493
C12	C14	1.515526
C12	C16	1.533683
C12	C13	1.534777
C13	H33	1.091950
C13	C15	1.495052
C13	H32	1.090677
C14	C19	1.388607
C14	C18	1.389935
C15	C17	1.462064
C17	C21	1.394323
C17	C20	1.391898
C18	C24	1.383938
C18	H34	1.081804
C19	C23	1.385404
C19	H35	1.080523
C20	C22	1.391890
C20	H36	1.083219
C21	C26	1.379543
C21	H37	1.081536
C22	C25	1.399576
C22	C28	1.500566
C23	C27	1.384062
C24	C27	1.384964
C25	C29	1.491027
C25	C26	1.395488
C26	H38	1.083114
C27	H39	1.081111
C28	H41	1.090073
C28	H42	1.088789
C28	H40	1.089816
C30	H44	1.085331
C31	H46	1.093355
C31	H45	1.089034
C31	H47	1.093360

Solvation input


CPCM Dielectric	-0.03855426Eh
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	-2381.75194329	Eh
Nuclear Repulsion	3230.94245679	Eh
Electronic Energy	-5612.69440008	Eh
One Electron Energy	-9696.95213597	Eh
Two Electron Energy	4084.25773589	Eh
Potential Energy	-4756.48106758	Eh
Kinetic Energy	2374.72912429	Eh
Virial Ratio	2.00295731
Dispersion correction	-0.023040928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-68.38023	68.04232	-0.33792
y	9.00357	-7.50995	1.49362
z	-1.57883	1.70757	0.12875
μ [Debye]			3.90616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75194329	Eh
Final Single Point Energy	-2381.77498422
CPCM Dielectric	-0.03855426	Eh
Nuclear Repulsion	3230.94245679	Eh
Dispersion correction	-0.023040928	Eh

Report data

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