Cycloprothrin_CONF35_octanol

Title:	Cycloprothrin_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454843
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C26H21Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cycloprothrin_CONF35_octanol
Cl	-4.043759	-2.599084	0.957265
Cl	-5.332209	-0.161028	0.034230
O	-2.395012	1.313099	0.015408
O	-2.693599	1.112245	-2.202123
O	2.450944	-2.428457	0.611336
O	2.585659	0.839018	-1.189521
N	-3.061422	4.221278	1.454524
C	-2.756974	-0.830862	-0.792163
C	-4.055925	-1.332839	-0.242268
C	-3.683249	-1.654063	-1.640672
C	-1.429480	-1.350912	-0.348652
C	-2.646447	0.633908	-1.105019
C	-0.549995	-1.868395	-1.296662
C	-0.986561	-1.205269	0.960134
C	0.737244	-2.229067	-0.949283
C	0.301475	-1.568840	1.325276
C	-1.728543	2.575862	-0.070709
C	1.178702	-2.073272	0.365882
C	-0.300435	2.350762	0.359427
C	-2.469805	3.495097	0.790545
C	0.564038	1.814175	-0.585964
C	0.120367	2.533611	1.669519
C	2.993975	-2.220241	1.910067
C	1.845783	1.432209	-0.215917
C	1.411912	2.169708	2.020728
C	2.278229	1.609635	1.094413
C	4.448861	-2.615898	1.876605
C	3.952268	0.776061	-1.124724
C	4.731742	1.893234	-0.852140
C	4.540299	-0.444566	-1.422390
C	6.113824	1.771351	-0.862081
C	5.923964	-0.548098	-1.442630
C	6.715710	0.554601	-1.154803
H	-3.388404	-2.673741	-1.854224
H	-4.230726	-1.165329	-2.437247
H	-0.871376	-1.982078	-2.324949
H	-1.642909	-0.797878	1.718010
H	1.412898	-2.625769	-1.696964
H	0.604418	-1.440094	2.355257
H	-1.769716	2.973987	-1.088848
H	0.242410	1.670572	-1.611298
H	-0.542000	2.949083	2.418381
H	2.890759	-1.168503	2.197142
H	2.451274	-2.820953	2.647596
H	1.749255	2.310018	3.039183
H	3.272641	1.315813	1.403425
H	4.881232	-2.480300	2.868163
H	5.016920	-1.999694	1.178684
H	4.575152	-3.662918	1.599011
H	4.273565	2.850971	-0.638493
H	3.920551	-1.302511	-1.648523
H	6.722613	2.639951	-0.646751
H	6.381004	-1.500340	-1.679303
H	7.794288	0.468901	-1.165209

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	C9	1.744249
Cl2	C9	1.754563
O3	C17	1.430443
O3	C12	1.334120
O4	C12	1.197776
O5	C18	1.343504
O5	C23	1.423003
O6	C28	1.369592
O6	C24	1.359116
N7	C20	1.148137
C8	C11	1.493116
C8	C9	1.497210
C8	C10	1.501870
C8	C12	1.501881
C9	C10	1.482432
C10	H35	1.083108
C10	H34	1.082719
C11	C14	1.389356
C11	C13	1.392841
C13	H36	1.083321
C13	C15	1.381210
C14	H37	1.082190
C14	C16	1.387281
C15	C18	1.396000
C15	H38	1.083009
C16	C18	1.394423
C16	H39	1.081301
C17	H40	1.093986
C17	C20	1.461582
C17	C19	1.508370
C19	C22	1.388110
C19	C21	1.388886
C21	H41	1.084148
C21	C24	1.387697
C22	H42	1.082655
C22	C25	1.387033
C23	C27	1.508097
C23	H43	1.095088
C23	H44	1.095138
C24	C26	1.391206
C25	H45	1.082006
C25	C26	1.386451
C26	H46	1.081977
C27	H48	1.090638
C27	H47	1.090192
C27	H49	1.090531
C28	C29	1.389229
C28	C30	1.387197
C29	H50	1.082973
C29	C31	1.387482
C30	C32	1.387681
C30	H51	1.082263
C31	H52	1.082339
C31	C33	1.388680
C32	H53	1.082435
C32	C33	1.387678
C33	H54	1.082027

Solvation input


CPCM Dielectric	-0.03498519Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.55673991	Eh
Nuclear Repulsion	3788.21736053	Eh
Electronic Energy	-6067.77410044	Eh
One Electron Energy	-10658.72382884	Eh
Two Electron Energy	4590.94972840	Eh
Potential Energy	-4551.99951978	Eh
Kinetic Energy	2272.44277987	Eh
Virial Ratio	2.00313053
Dispersion correction	-0.037688466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.77326	-50.64190	3.13136
y	-4.53970	3.34352	-1.19618
z	3.15510	-2.84347	0.31163
μ [Debye]			8.55698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55673991	Eh
Final Single Point Energy	-2279.59442838
CPCM Dielectric	-0.03498519	Eh
Nuclear Repulsion	3788.21736053	Eh
Dispersion correction	-0.037688466	Eh

Report data

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