Cycloprothrin_CONF24_water

Title:	Cycloprothrin_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454861
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_CONF24_water
Cl	-3.768033	-3.008727	-0.156555
Cl	-5.105115	-0.462076	-0.565219
O	-2.256347	1.097935	0.518996
O	-2.400191	1.575367	-1.659670
O	2.584710	-2.542695	1.055676
O	2.797172	1.096277	0.583632
N	-2.057019	2.699453	3.397257
C	-2.352325	-0.720101	-0.940455
C	-3.675594	-1.427249	-0.885608
C	-2.991288	-1.265637	-2.187599
C	-1.103451	-1.322060	-0.389105
C	-2.363168	0.771693	-0.769751
C	0.003402	-1.473365	-1.218751
C	-0.967271	-1.616365	0.961737
C	1.219010	-1.893986	-0.712674
C	0.245514	-2.039522	1.483593
C	-1.863811	2.437151	0.805963
C	1.357146	-2.162616	0.649503
C	-0.443881	2.702318	0.362280
C	-1.979526	2.566258	2.257807
C	0.551563	1.777652	0.661052
C	-0.149338	3.846007	-0.362449
C	2.843095	-2.742197	2.443823
C	1.845863	2.013968	0.230835
C	1.157959	4.077318	-0.769571
C	2.161758	3.169675	-0.475618
C	2.991860	-1.445554	3.210814
C	3.702735	0.648714	-0.342328
C	3.414537	0.560034	-1.698766
C	4.928948	0.220756	0.149188
C	4.373682	0.047118	-2.561637
C	5.873004	-0.298186	-0.724424
C	5.603485	-0.383827	-2.083730
H	-2.542949	-2.147428	-2.627179
H	-3.416160	-0.571122	-2.901356
H	-0.079746	-1.251619	-2.275708
H	-1.808265	-1.506883	1.633792
H	2.071456	-2.004316	-1.370299
H	0.303748	-2.254404	2.541521
H	-2.549272	3.161297	0.354595
H	0.335500	0.876944	1.224938
H	-0.932081	4.552186	-0.607211
H	2.076516	-3.382376	2.888801
H	3.778266	-3.300365	2.473958
H	1.397011	4.972894	-1.326791
H	3.177955	3.361307	-0.795270
H	3.814765	-0.847926	2.818876
H	3.216150	-1.675795	4.252802
H	2.087046	-0.837804	3.195907
H	2.454653	0.872504	-2.089349
H	5.139955	0.292710	1.208764
H	4.147660	-0.021790	-3.617631
H	6.826816	-0.630616	-0.336418
H	6.343578	-0.784037	-2.763542

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	1.743885
Cl2	C9	1.754348
O3	C17	1.424758
O3	C12	1.333684
O4	C12	1.199674
O5	C23	1.426014
O5	C18	1.347720
O6	C28	1.370313
O6	C24	1.368068
N7	C20	1.149823
C8	C9	1.501368
C8	C10	1.503746
C8	C11	1.491988
C8	C12	1.501568
C9	C10	1.479721
C10	H35	1.082736
C10	H34	1.082494
C11	C14	1.389221
C11	C13	1.391520
C13	C15	1.382295
C13	H36	1.083163
C14	C16	1.386450
C14	H37	1.082088
C15	C18	1.395267
C15	H38	1.082270
C16	H39	1.081100
C16	C18	1.395200
C17	C19	1.511082
C17	C20	1.462159
C17	H40	1.094521
C19	C21	1.391108
C19	C22	1.385645
C21	H41	1.084401
C21	C24	1.384249
C22	H42	1.082259
C22	C25	1.388625
C23	C27	1.513833
C23	H43	1.093379
C23	H44	1.089497
C24	C26	1.390872
C25	C26	1.384860
C25	H45	1.081525
C26	H46	1.082385
C27	H48	1.090438
C27	H49	1.090078
C27	H47	1.089930
C28	C30	1.388645
C28	C29	1.389549
C29	C31	1.388376
C29	H50	1.082391
C30	C32	1.386990
C30	H51	1.082775
C31	H52	1.082108
C31	C33	1.387993
C32	C33	1.388412
C32	H53	1.082042
C33	H54	1.081689

Solvation input


CPCM Dielectric	-0.04266125Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.54308747	Eh
Nuclear Repulsion	3824.61702667	Eh
Electronic Energy	-6104.16011415	Eh
One Electron Energy	-10732.16071033	Eh
Two Electron Energy	4628.00059618	Eh
Potential Energy	-4551.98411731	Eh
Kinetic Energy	2272.44102984	Eh
Virial Ratio	2.00312530
Dispersion correction	-0.037823643	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.63425	-43.96799	1.66626
y	1.62078	-1.80460	-0.18382
z	2.86893	-4.19581	-1.32687
μ [Debye]			5.43423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54308747	Eh
Final Single Point Energy	-2279.58091112
CPCM Dielectric	-0.04266125	Eh
Nuclear Repulsion	3824.61702667	Eh
Dispersion correction	-0.037823643	Eh

Report data

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