Isocycloseram_CONF42_octanol

Title:	Isocycloseram_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348340
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_CONF42_octanol
Cl	-6.054887	-0.203008	3.426735
Cl	-7.031633	-1.260052	-1.713759
F	-3.549834	3.578909	0.955511
F	-2.247557	3.892123	-0.729692
F	-4.327958	3.447106	-1.047266
F	-7.442477	-1.345893	1.152711
O	-2.594629	1.396881	-1.673226
O	8.651580	-1.390726	1.181118
O	6.548041	-2.803888	-1.158563
O	5.645933	0.119967	-0.605619
N	-1.287860	1.000855	-1.774680
N	5.059457	-1.395603	0.953291
N	8.329557	-1.860209	-0.087768
C	-2.941830	1.668338	-0.314782
C	-1.670892	1.344419	0.483866
C	-0.746070	0.961623	-0.626423
C	-4.158820	0.854195	0.076483
C	-3.272763	3.165168	-0.283294
C	0.651434	0.569242	-0.453772
C	6.385772	-1.909618	1.126867
C	-4.945271	0.256649	-0.900020
C	-4.498559	0.719629	1.417800
C	7.412386	-0.975220	1.758424
C	1.426560	0.196988	-1.554068
C	3.328314	-0.135507	-0.142717
C	2.762032	-0.150627	-1.427285
C	1.227522	0.568596	0.811487
C	7.063448	-2.261833	-0.196583
C	2.557827	0.209320	0.960137
C	4.777205	-0.448892	0.037204
C	-5.612355	-0.018380	1.776505
C	-6.052431	-0.488280	-0.530256
C	9.438876	-2.067848	-0.977166
C	-6.386544	-0.625937	0.804146
C	3.539214	-0.546287	-2.648762
C	10.368491	-3.188005	-0.544237
H	-1.816818	0.513546	1.175723
H	-1.281340	2.179548	1.068571
H	6.300671	-2.831590	1.707418
H	-4.704280	0.348193	-1.949318
H	-3.899417	1.168923	2.198794
H	7.211154	0.072954	1.524635
H	7.503165	-1.091865	2.836408
H	0.976438	0.177389	-2.538910
H	0.655582	0.848783	1.686364
H	4.300437	-1.904766	1.377938
H	2.999352	0.222824	1.948826
H	9.004631	-2.285089	-1.952522
H	9.981814	-1.125587	-1.073754
H	4.216784	0.245908	-2.967996
H	4.141209	-1.440260	-2.482773
H	2.863367	-0.752672	-3.477435
H	9.838485	-4.138551	-0.479158
H	10.832823	-2.984015	0.420455
H	11.167488	-3.298107	-1.277608

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	1.718482
Cl2	C32	1.719054
F3	C18	1.335136
F4	C18	1.333710
F5	C18	1.332884
F6	C34	1.324699
O7	C14	1.428148
O7	N11	1.369224
O8	C23	1.428821
O8	N13	1.390750
O9	C28	1.218554
O10	C30	1.221274
N11	C16	1.270264
N12	C30	1.347273
N12	C20	1.432987
N12	H46	1.007811
N13	C28	1.332732
N13	C33	1.436917
C14	C18	1.533300
C14	C15	1.535593
C14	C17	1.515580
C15	H38	1.091362
C15	C16	1.494848
C15	H37	1.091013
C16	C19	1.461776
C17	C22	1.390202
C17	C21	1.388929
C19	C27	1.390237
C19	C24	1.396440
C20	C28	1.528012
C20	H39	1.092847
C20	C23	1.525090
C21	H40	1.080501
C21	C32	1.384719
C22	H41	1.082030
C22	C31	1.383426
C23	H43	1.088070
C23	H42	1.092621
C24	H44	1.083009
C24	C26	1.385783
C25	C29	1.388828
C25	C30	1.493274
C25	C26	1.403930
C26	C35	1.500855
C27	C29	1.385961
C27	H45	1.082141
C29	H47	1.082882
C31	C34	1.383465
C32	C34	1.382465
C33	C36	1.518672
C33	H48	1.089533
C33	H49	1.091772
C35	H50	1.090222
C35	H52	1.089065
C35	H51	1.090476
C36	H53	1.090266
C36	H55	1.090115
C36	H54	1.089884

Solvation input


CPCM Dielectric	-0.05452231Eh
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	-2673.00626005	Eh
Nuclear Repulsion	4098.30400564	Eh
Electronic Energy	-6771.31026569	Eh
One Electron Energy	-11827.72047528	Eh
Two Electron Energy	5056.41020959	Eh
Potential Energy	-5337.89609573	Eh
Kinetic Energy	2664.88983568	Eh
Virial Ratio	2.00304569
Dispersion correction	-0.029574665	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	109.65753	-108.11626	1.54127
y	-22.28359	21.59982	-0.68377
z	-4.75411	8.30245	3.54834
μ [Debye]			9.98567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2673.00626005	Eh
Final Single Point Energy	-2673.03583472
CPCM Dielectric	-0.05452231	Eh
Nuclear Repulsion	4098.30400564	Eh
Dispersion correction	-0.029574665	Eh

Report data

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