Isocycloseram_CONF84_octanol

Title:	Isocycloseram_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348319
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_CONF84_octanol
Cl	-7.130707	-0.450104	-2.379931
Cl	-5.980180	-1.158890	2.782801
F	-3.472355	3.199309	1.461584
F	-2.105453	3.920733	-0.039522
F	-4.185098	3.642945	-0.519871
F	-7.488520	-1.423451	0.321593
O	-2.505455	1.792565	-1.651303
O	8.771345	-1.625664	0.231511
O	5.898089	-2.664365	1.837368
O	5.178119	-1.581617	-1.024035
N	-1.182255	1.487393	-1.834407
N	5.562514	-0.038672	0.572748
N	7.903955	-2.579828	0.749681
C	-2.863577	1.692621	-0.271245
C	-1.609165	1.139090	0.415682
C	-0.653316	1.134794	-0.734430
C	-4.105260	0.839823	-0.120465
C	-3.162369	3.131843	0.164749
C	0.747129	0.725722	-0.646704
C	6.834606	-0.565625	0.967675
C	-4.424584	0.300927	1.120147
C	-4.940263	0.619523	-1.208611
C	7.961367	-0.484157	-0.056656
C	1.554813	0.675822	-1.785476
C	3.402936	-0.096177	-0.478227
C	2.875928	0.259575	-1.729025
C	1.288370	0.370357	0.583590
C	6.785546	-2.064336	1.256721
C	2.612063	-0.029471	0.661662
C	4.788637	-0.639207	-0.351306
C	-6.080942	-0.149053	-1.052910
C	-5.567423	-0.465301	1.265745
C	8.417366	-3.919601	0.815916
C	-6.395618	-0.688685	0.180496
C	3.693532	0.212911	-2.986184
C	9.619770	-4.062371	1.732525
H	-1.756387	0.126127	0.794469
H	-1.251165	1.741520	1.251550
H	7.120100	-0.060264	1.893949
H	-3.785824	0.454513	1.979917
H	-4.714117	1.027946	-2.183337
H	7.586335	-0.528808	-1.081761
H	8.591120	0.395897	0.057025
H	1.140492	0.962616	-2.744158
H	0.691729	0.397108	1.485736
H	5.193009	0.741260	1.092838
H	3.019909	-0.319256	1.622228
H	7.591849	-4.538232	1.166138
H	8.657947	-4.250221	-0.196781
H	3.191292	0.750366	-3.789008
H	4.677538	0.663013	-2.851883
H	3.849357	-0.811437	-3.324983
H	10.473203	-3.483394	1.380670
H	9.924239	-5.108397	1.767183
H	9.382399	-3.747442	2.748932

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	1.718611
Cl2	C32	1.718398
F3	C18	1.335075
F4	C18	1.334596
F5	C18	1.332631
F6	C34	1.324471
O7	C14	1.429266
O7	N11	1.370225
O8	N13	1.389710
O8	C23	1.429036
O9	C28	1.218510
O10	C30	1.221637
N11	C16	1.270453
N12	C30	1.346627
N12	C20	1.432433
N12	H46	1.007632
N13	C33	1.436304
N13	C28	1.331788
C14	C18	1.533208
C14	C17	1.513861
C14	C15	1.533563
C15	H38	1.090762
C15	C16	1.495468
C15	H37	1.091443
C16	C19	1.461603
C17	C22	1.389181
C17	C21	1.389782
C19	C27	1.390270
C19	C24	1.397013
C20	C23	1.524953
C20	H39	1.093106
C20	C28	1.527118
C21	H40	1.082039
C21	C32	1.383613
C22	C31	1.384233
C22	H41	1.080760
C23	H43	1.088121
C23	H42	1.092466
C24	H44	1.083044
C24	C26	1.386288
C25	C29	1.388984
C25	C30	1.493706
C25	C26	1.403137
C26	C35	1.500367
C27	C29	1.384962
C27	H45	1.081926
C29	H47	1.083052
C31	C34	1.382575
C32	C34	1.383319
C33	H48	1.089421
C33	H49	1.092128
C33	C36	1.518661
C35	H51	1.090365
C35	H50	1.088866
C35	H52	1.090117
C36	H53	1.089662
C36	H54	1.089988
C36	H55	1.090233

Solvation input


CPCM Dielectric	-0.05488781Eh
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	-2673.00612832	Eh
Nuclear Repulsion	4098.97540590	Eh
Electronic Energy	-6771.98153421	Eh
One Electron Energy	-11829.12939858	Eh
Two Electron Energy	5057.14786437	Eh
Potential Energy	-5337.90225529	Eh
Kinetic Energy	2664.89612697	Eh
Virial Ratio	2.00304327
Dispersion correction	-0.029327405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	108.84651	-106.11269	2.73382
y	-21.15897	22.63768	1.47871
z	-0.57112	2.22979	1.65867
μ [Debye]			8.95476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00612832	Eh
Final Single Point Energy	-2673.03545572
CPCM Dielectric	-0.05488781	Eh
Nuclear Repulsion	4098.9754059	Eh
Dispersion correction	-0.029327405	Eh

Report data

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