Isocycloseram_CONF70_octanol

Title:	Isocycloseram_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348324
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H19Cl2F4N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Isocycloseram_CONF70_octanol
Cl	-6.038098	-2.238107	1.507289
Cl	-6.648099	0.444697	-3.069130
F	-3.788461	2.347920	2.366793
F	-2.375367	3.702896	1.466897
F	-4.353382	3.509207	0.644951
F	-7.225107	-1.549940	-1.045243
O	-2.371716	2.383665	-0.884315
O	8.614031	-2.118607	-0.558042
O	6.800277	-1.170851	2.222261
O	4.862970	-2.024039	-0.017624
N	-1.062770	2.058269	-1.123226
N	5.752133	0.032417	-0.238370
N	8.209302	-2.220584	0.767229
C	-2.858148	1.713212	0.279947
C	-1.636741	0.974443	0.842584
C	-0.624753	1.288780	-0.212411
C	-4.021786	0.814495	-0.089780
C	-3.349151	2.832145	1.203085
C	0.743036	0.772468	-0.227805
C	7.109924	-0.399783	-0.094222
C	-4.708091	1.022462	-1.278714
C	-4.430895	-0.188226	0.780889
C	7.660036	-1.278696	-1.212303
C	1.622182	1.092820	-1.262424
C	3.349922	-0.214722	-0.246605
C	2.926472	0.617551	-1.292215
C	1.179150	-0.066376	0.793643
C	7.319920	-1.293181	1.128128
C	2.468899	-0.564310	0.770223
C	4.714634	-0.820777	-0.172587
C	-5.513542	-0.985215	0.454457
C	-5.787109	0.217521	-1.599011
C	8.532869	-3.460259	1.422778
C	-6.192105	-0.781927	-0.733640
C	3.812916	0.987629	-2.447014
C	7.748606	-4.639055	0.873610
H	-1.800597	-0.099836	0.926798
H	-1.308906	1.323005	1.824207
H	7.722694	0.495965	0.031446
H	-4.411677	1.798819	-1.969236
H	-3.912835	-0.370664	1.713299
H	6.879008	-1.880557	-1.683003
H	8.191559	-0.719629	-1.979993
H	1.281796	1.722661	-2.075025
H	0.522626	-0.342734	1.608113
H	5.577123	1.023028	-0.282375
H	2.797453	-1.222222	1.564539
H	9.608124	-3.630147	1.342365
H	8.316264	-3.309257	2.479807
H	4.413008	0.147091	-2.795347
H	3.215283	1.335739	-3.288332
H	4.499876	1.796124	-2.189464
H	8.007269	-5.540631	1.429360
H	7.974188	-4.821809	-0.176693
H	6.675015	-4.476932	0.973062

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	C31	1.718532
Cl2	C32	1.718768
F3	C18	1.334797
F4	C18	1.332689
F5	C18	1.333569
F6	C34	1.324399
O7	N11	1.369781
O7	C14	1.428856
O8	N13	1.389442
O8	C23	1.429550
O9	C28	1.217424
O10	C30	1.222234
N11	C16	1.270258
N12	H46	1.006914
N12	C30	1.344869
N12	C20	1.432191
N13	C28	1.334663
N13	C33	1.439178
C14	C15	1.534332
C14	C18	1.531430
C14	C17	1.516062
C15	C16	1.495307
C15	H38	1.092042
C15	H37	1.089962
C16	C19	1.462074
C17	C22	1.389563
C17	C21	1.388463
C19	C27	1.391837
C19	C24	1.394977
C20	H39	1.092540
C20	C23	1.524866
C20	C28	1.528528
C21	H40	1.080468
C21	C32	1.383763
C22	C31	1.383428
C22	H41	1.082154
C23	H42	1.092612
C23	H43	1.088311
C24	H44	1.082997
C24	C26	1.388503
C25	C29	1.390091
C25	C30	1.495065
C25	C26	1.401887
C26	C35	1.502099
C27	C29	1.382729
C27	H45	1.082016
C29	H47	1.082467
C31	C34	1.383238
C32	C34	1.382673
C33	C36	1.518622
C33	H49	1.089509
C33	H48	1.091559
C35	H50	1.089931
C35	H51	1.089111
C35	H52	1.091746
C36	H55	1.090308
C36	H53	1.090231
C36	H54	1.089689

Solvation input


CPCM Dielectric	-0.05499662Eh
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	-2673.00476037	Eh
Nuclear Repulsion	4118.73935823	Eh
Electronic Energy	-6791.74411860	Eh
One Electron Energy	-11868.42363415	Eh
Two Electron Energy	5076.67951554	Eh
Potential Energy	-5337.90443434	Eh
Kinetic Energy	2664.89967397	Eh
Virial Ratio	2.00304142
Dispersion correction	-0.030073479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	103.53970	-101.21256	2.32714
y	-20.68151	21.24774	0.56623
z	-3.11534	2.50377	-0.61157
μ [Debye]			6.28303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00476037	Eh
Final Single Point Energy	-2673.03483385
CPCM Dielectric	-0.05499662	Eh
Nuclear Repulsion	4118.73935823	Eh
Dispersion correction	-0.030073479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License