Fluxametamide_CONF44_octanol

Title:	Fluxametamide_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348391
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_CONF44_octanol
Cl	6.318518	-2.505808	-1.434550
Cl	5.758474	2.829684	-1.560138
F	3.070090	1.399241	2.531154
F	1.514602	0.037357	3.129247
F	3.526762	-0.678975	2.865605
O	1.820925	-1.499776	0.908115
O	-5.654683	1.385749	-2.077929
O	-9.783649	0.212078	0.135592
N	0.493839	-1.539573	0.575460
N	-6.329597	0.208241	-0.265335
N	-8.475080	-0.065046	0.434260
C	2.305047	-0.155919	0.907020
C	1.131965	0.678410	0.377011
C	3.572246	-0.061004	0.084317
C	0.074291	-0.375608	0.287910
C	2.610132	0.155415	2.376585
C	-1.313012	-0.134992	-0.102765
C	4.030452	1.188683	-0.316487
C	4.283081	-1.206109	-0.250916
C	-2.221629	-1.188499	-0.198103
C	-1.744357	1.158303	-0.383139
C	-3.554697	-0.983118	-0.524724
C	5.440353	-1.081516	-1.002254
C	5.193665	1.275511	-1.060283
C	-3.977710	0.332085	-0.768676
C	-3.064935	1.380845	-0.727151
C	5.916552	0.149618	-1.417873
C	-4.466655	-2.173267	-0.624813
C	-5.384591	0.685771	-1.120635
C	-7.682433	0.409883	-0.431860
C	-10.624560	-0.357757	1.116950
H	1.337713	1.098887	-0.608665
H	0.839546	1.507879	1.022214
H	3.485836	2.090439	-0.069347
H	3.943192	-2.185858	0.052918
H	-1.882029	-2.200813	-0.016535
H	-1.062091	1.996910	-0.335269
H	-3.393691	2.389364	-0.943159
H	6.820119	0.229964	-2.006195
H	-3.889789	-3.074794	-0.820918
H	-5.200537	-2.074549	-1.423018
H	-5.013022	-2.345409	0.304221
H	-6.038347	-0.303218	0.557135
H	-7.986561	0.971143	-1.309647
H	-11.643173	-0.096354	0.834272
H	-10.422423	0.043725	2.113532
H	-10.537432	-1.447258	1.148542

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	1.728196
Cl2	C24	1.727518
F3	C16	1.335124
F4	C16	1.334400
F5	C16	1.332501
O6	C12	1.428400
O6	N9	1.368722
O7	C29	1.216277
O8	N11	1.370530
O8	C31	1.412412
N9	C15	1.270244
N10	C30	1.377881
N10	C29	1.361106
N10	H43	1.011372
N11	C30	1.266495
C12	C14	1.513817
C12	C16	1.532849
C12	C13	1.533993
C13	H33	1.090786
C13	H32	1.091188
C13	C15	1.495850
C14	C19	1.388860
C14	C18	1.390077
C15	C17	1.461209
C17	C20	1.394472
C17	C21	1.391862
C18	H34	1.082058
C18	C24	1.383415
C19	C23	1.385392
C19	H35	1.080624
C20	H36	1.083086
C20	C22	1.387780
C21	C26	1.382677
C21	H37	1.082146
C22	C28	1.502711
C22	C25	1.402930
C23	C27	1.383906
C24	C27	1.384945
C25	C26	1.390964
C25	C29	1.492743
C26	H38	1.082520
C27	H39	1.081208
C28	H40	1.088110
C28	H41	1.088788
C28	H42	1.091446
C30	H44	1.085365
C31	H47	1.093436
C31	H45	1.088949
C31	H46	1.093262

Solvation input


CPCM Dielectric	-0.03920852Eh
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	-2381.75104492	Eh
Nuclear Repulsion	3226.64898239	Eh
Electronic Energy	-5608.40002731	Eh
One Electron Energy	-9688.39403591	Eh
Two Electron Energy	4079.99400860	Eh
Potential Energy	-4756.48829454	Eh
Kinetic Energy	2374.73724962	Eh
Virial Ratio	2.00295350
Dispersion correction	-0.023279353	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.49863	70.84336	-0.65527
y	-4.34918	4.75801	0.40883
z	-5.35473	5.82630	0.47157
μ [Debye]			2.30016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2381.75104492	Eh
Final Single Point Energy	-2381.77432428
CPCM Dielectric	-0.03920852	Eh
Nuclear Repulsion	3226.64898239	Eh
Dispersion correction	-0.023279353	Eh

Report data

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