Isocycloseram_CONF16_octanol

Title:	Isocycloseram_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348356
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_CONF16_octanol
Cl	-5.713582	-1.778348	2.289495
Cl	-6.441162	-0.401786	-2.819171
F	-2.448838	4.189857	0.852764
F	-4.420068	3.729914	0.119439
F	-3.784478	2.984082	2.035705
F	-6.897276	-1.862993	-0.360556
O	-2.417073	2.417185	-1.187589
O	8.393743	-2.592240	-0.172458
O	5.678247	-3.382035	1.801287
O	5.887462	1.101630	-0.278588
N	-1.081649	2.188494	-1.378508
N	5.251748	-0.957938	0.367673
N	7.616589	-3.445010	0.595682
C	-2.830056	1.978074	0.107651
C	-1.544768	1.469691	0.775270
C	-0.566684	1.673675	-0.338041
C	-3.924152	0.936340	-0.027107
C	-3.379315	3.235429	0.788650
C	0.850183	1.321249	-0.274880
C	6.582291	-1.406431	0.660772
C	-4.600310	0.780204	-1.230149
C	-4.267978	0.150797	1.066988
C	7.525995	-1.513566	-0.529161
C	1.694886	1.545829	-1.364434
C	3.549061	0.640883	-0.154502
C	3.043360	1.225217	-1.325511
C	1.371756	0.748672	0.879487
C	6.541825	-2.858737	1.116950
C	2.712053	0.404786	0.929400
C	4.999049	0.298788	-0.032783
C	-5.274416	-0.791318	0.952532
C	-5.600684	-0.171222	-1.337692
C	8.051229	-4.814199	0.662513
C	-5.940148	-0.953632	-0.249371
C	3.901723	1.493329	-2.526684
C	7.875927	-5.555151	-0.650602
H	-1.610285	0.419159	1.058826
H	-1.252131	2.022932	1.669534
H	7.029884	-0.802882	1.459997
H	-4.352724	1.379478	-2.094817
H	-3.750983	0.247302	2.012560
H	6.970226	-1.753661	-1.442309
H	8.150150	-0.639179	-0.694247
H	1.289233	1.979435	-2.270316
H	0.746119	0.562094	1.742512
H	4.484995	-1.579345	0.580433
H	3.107454	-0.035954	1.836135
H	9.093392	-4.834709	0.988571
H	7.462685	-5.279717	1.452346
H	4.551624	0.650001	-2.765176
H	3.283687	1.691012	-3.402283
H	4.542489	2.363185	-2.373191
H	6.829247	-5.573216	-0.955373
H	8.211836	-6.585724	-0.534831
H	8.462057	-5.104562	-1.451333

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	1.718885
Cl2	C32	1.718820
F3	C18	1.334478
F4	C18	1.332488
F5	C18	1.335095
F6	C34	1.324913
O7	C14	1.428643
O7	N11	1.368250
O8	C23	1.429602
O8	N13	1.386082
O9	C28	1.219805
O10	C30	1.222396
N11	C16	1.269960
N12	C20	1.434363
N12	C30	1.342975
N12	H46	1.009616
N13	C33	1.438074
N13	C28	1.330622
C14	C18	1.531792
C14	C15	1.534970
C14	C17	1.516712
C15	H38	1.091522
C15	C16	1.495901
C15	H37	1.090098
C16	C19	1.461405
C17	C21	1.388841
C17	C22	1.390086
C19	C24	1.396813
C19	C27	1.390124
C20	C23	1.522497
C20	H39	1.096983
C20	C28	1.522803
C21	C32	1.384747
C21	H40	1.080777
C22	H41	1.081991
C22	C31	1.383329
C23	H43	1.086911
C23	H42	1.095611
C24	H44	1.083139
C24	C26	1.386611
C25	C29	1.389665
C25	C30	1.494761
C25	C26	1.403012
C26	C35	1.500496
C27	C29	1.384610
C27	H45	1.082148
C29	H47	1.082941
C31	C34	1.383516
C32	C34	1.382694
C33	H48	1.092171
C33	H49	1.089462
C33	C36	1.517897
C35	H52	1.091234
C35	H51	1.089826
C35	H50	1.091078
C36	H54	1.090100
C36	H53	1.090298
C36	H55	1.089839

Solvation input


CPCM Dielectric	-0.04603704Eh
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	-2673.00731031	Eh
Nuclear Repulsion	4084.70117661	Eh
Electronic Energy	-6757.70848692	Eh
One Electron Energy	-11799.21883848	Eh
Two Electron Energy	5041.51035157	Eh
Potential Energy	-5337.89261285	Eh
Kinetic Energy	2664.88530254	Eh
Virial Ratio	2.00304779
Dispersion correction	-0.028880945	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	101.52116	-99.70964	1.81153
y	-25.10767	23.32612	-1.78155
z	-6.55914	7.19085	0.63171
μ [Debye]			6.65475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00731031	Eh
Final Single Point Energy	-2673.03619125
CPCM Dielectric	-0.04603704	Eh
Nuclear Repulsion	4084.70117661	Eh
Dispersion correction	-0.028880945	Eh

Report data

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