Isocycloseram_CONF65_octanol

Title:	Isocycloseram_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348327
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_CONF65_octanol
Cl	-6.321172	-0.029907	3.259797
Cl	-7.521086	-0.800039	-1.884803
F	-3.285918	3.213648	0.611981
F	-1.801389	3.201556	-0.952566
F	-3.888140	3.078143	-1.452141
F	-7.935689	-0.810577	0.983281
O	-2.554286	0.712743	-1.800387
O	8.705729	-2.172170	0.631040
O	7.186575	-0.241713	-1.793644
O	5.526664	-0.132676	0.823157
N	-1.235643	0.339043	-1.852971
N	5.277704	-1.983811	-0.435211
N	8.643798	-1.120704	-0.274672
C	-2.894986	1.151478	-0.485325
C	-1.714246	0.704614	0.381981
C	-0.731799	0.340017	-0.686324
C	-4.246225	0.601476	-0.091668
C	-2.970484	2.681480	-0.571157
C	0.669803	-0.007835	-0.464724
C	6.676561	-2.279281	-0.516551
C	-5.147019	0.198825	-1.069467
C	-4.603533	0.540460	1.249830
C	7.369806	-2.659188	0.787738
C	1.189523	-0.019797	0.826686
C	3.348209	-0.622719	-0.004051
C	2.525652	-0.313571	1.083723
C	1.507199	-0.315023	-1.536426
C	7.500904	-1.072384	-0.961024
C	2.829917	-0.625402	-1.298752
C	4.807298	-0.881437	0.178438
C	-5.851923	0.064143	1.609381
C	-6.390878	-0.281400	-0.699333
C	9.621667	-0.080887	-0.086557
C	-6.744145	-0.348422	0.635983
C	3.021381	-0.295378	2.499705
C	9.358763	0.756076	1.152947
H	-1.956003	-0.171737	0.987849
H	-1.344109	1.471199	1.063105
H	6.797851	-3.066934	-1.264004
H	-4.895660	0.242029	-2.119670
H	-3.917892	0.848251	2.028371
H	6.893682	-2.196349	1.654886
H	7.432484	-3.733914	0.947071
H	0.547015	0.208526	1.668547
H	1.132332	-0.305364	-2.550866
H	4.640798	-2.581324	-0.937619
H	3.476222	-0.844863	-2.139495
H	10.612444	-0.536926	-0.053380
H	9.589243	0.535421	-0.984337
H	2.184194	-0.295929	3.196466
H	3.643646	-1.160072	2.731287
H	3.615896	0.595784	2.703186
H	9.394792	0.155563	2.061649
H	8.384711	1.242872	1.098873
H	10.119076	1.532777	1.238701

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	1.718404
Cl2	C32	1.718050
F3	C18	1.335109
F4	C18	1.335191
F5	C18	1.332504
F6	C34	1.324379
O7	C14	1.427569
O7	N11	1.371582
O8	N13	1.389147
O8	C23	1.430535
O9	C28	1.217404
O10	C30	1.222208
N11	C16	1.270797
N12	C20	1.432033
N12	H46	1.007514
N12	C30	1.346505
N13	C28	1.334024
N13	C33	1.439734
C14	C15	1.531683
C14	C17	1.511064
C14	C18	1.534266
C15	H38	1.090222
C15	C16	1.496465
C15	H37	1.092480
C16	C19	1.461026
C17	C22	1.389607
C17	C21	1.389118
C19	C27	1.394325
C19	C24	1.392118
C20	C28	1.527645
C20	H39	1.092609
C20	C23	1.525152
C21	H40	1.080729
C21	C32	1.383763
C22	H41	1.082111
C22	C31	1.383702
C23	H43	1.088279
C23	H42	1.092181
C24	H44	1.083364
C24	C26	1.391981
C25	C29	1.394591
C25	C26	1.398365
C25	C30	1.493043
C26	C35	1.500361
C27	H45	1.081530
C27	C29	1.379278
C29	H47	1.082923
C31	C34	1.383392
C32	C34	1.382880
C33	H49	1.089447
C33	H48	1.091197
C33	C36	1.518551
C35	H50	1.089201
C35	H52	1.090423
C35	H51	1.090202
C36	H55	1.090272
C36	H53	1.089795
C36	H54	1.090262

Solvation input


CPCM Dielectric	-0.05430160Eh
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	-2673.00531974	Eh
Nuclear Repulsion	4114.08607705	Eh
Electronic Energy	-6787.09139679	Eh
One Electron Energy	-11859.29071510	Eh
Two Electron Energy	5072.19931831	Eh
Potential Energy	-5337.91338433	Eh
Kinetic Energy	2664.90806459	Eh
Virial Ratio	2.00303847
Dispersion correction	-0.029989491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	106.76822	-105.61581	1.15241
y	-15.08443	12.58482	-2.49961
z	9.53290	-7.58429	1.94861
μ [Debye]			8.57199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00531974	Eh
Final Single Point Energy	-2673.03530923
CPCM Dielectric	-0.0543016	Eh
Nuclear Repulsion	4114.08607705	Eh
Dispersion correction	-0.029989491	Eh

Report data

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