Cycloprothrin_CONF114_octanol

Title:	Cycloprothrin_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454826
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_CONF114_octanol
Cl	-1.657326	-2.498387	2.173015
Cl	-3.100078	0.007507	2.386148
O	-1.512816	1.033248	-0.535298
O	-3.723310	0.855643	-0.786584
O	1.582970	-3.740436	-3.018331
O	3.114671	2.816963	0.651797
N	-2.719747	3.725533	1.097365
C	-2.435609	-1.066198	-0.116370
C	-2.672993	-1.342451	1.349599
C	-3.653054	-1.819168	0.351080
C	-1.345013	-1.769123	-0.853219
C	-2.663170	0.361788	-0.522615
C	-1.654133	-2.602991	-1.924306
C	-0.009694	-1.590321	-0.515675
C	-0.658571	-3.247087	-2.633682
C	1.001135	-2.231953	-1.215486
C	-1.555375	2.419831	-0.850051
C	0.680971	-3.069839	-2.283103
C	-0.136718	2.893609	-1.035853
C	-2.214783	3.142940	0.245752
C	0.813844	2.617564	-0.058042
C	0.202982	3.595308	-2.181965
C	2.965286	-3.608193	-2.708590
C	2.123840	3.027765	-0.256835
C	1.513202	4.023959	-2.351608
C	2.476461	3.734696	-1.402451
C	3.743060	-4.470710	-3.670400
C	3.065689	1.748442	1.509143
C	2.830164	0.456372	1.054394
C	3.329776	1.994026	2.848013
C	2.848617	-0.592397	1.962297
C	3.359599	0.933059	3.742580
C	3.113138	-0.361044	3.306207
H	-3.683319	-2.883472	0.155019
H	-4.615939	-1.325931	0.307415
H	-2.687791	-2.755970	-2.210406
H	0.262255	-0.948863	0.312806
H	-0.911902	-3.894772	-3.463879
H	2.026725	-2.070028	-0.911932
H	-2.131785	2.598762	-1.762287
H	0.529838	2.091554	0.845904
H	-0.542884	3.804547	-2.938030
H	3.274277	-2.561273	-2.798055
H	3.153169	-3.923403	-1.676772
H	1.789526	4.574652	-3.240950
H	3.501470	4.055115	-1.540861
H	3.467029	-5.521843	-3.579896
H	4.807538	-4.386289	-3.451136
H	3.590400	-4.158341	-4.704020
H	2.638168	0.264503	0.005549
H	3.516123	3.006204	3.185145
H	2.663278	-1.599927	1.611565
H	3.569430	1.124862	4.787027
H	3.130251	-1.185225	4.007147

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	1.745217
Cl2	C9	1.754771
O3	C12	1.332041
O3	C17	1.422495
O4	C12	1.198945
O5	C23	1.422753
O5	C18	1.343080
O6	C24	1.360807
O6	C28	1.370831
N7	C20	1.148759
C8	C9	1.510540
C8	C10	1.505870
C8	C11	1.492129
C8	C12	1.501986
C9	C10	1.478113
C10	H35	1.082745
C10	H34	1.082635
C11	C14	1.388878
C11	C13	1.392163
C13	H36	1.083377
C13	C15	1.381744
C14	C16	1.386796
C14	H37	1.082500
C15	H38	1.083005
C15	C18	1.395957
C16	H39	1.081758
C16	C18	1.394405
C17	H40	1.093819
C17	C19	1.507175
C17	C20	1.469180
C19	C22	1.386128
C19	C21	1.391360
C21	H41	1.083727
C21	C24	1.387038
C22	H42	1.082465
C22	C25	1.388955
C23	H44	1.095128
C23	H43	1.095226
C23	C27	1.507961
C24	C26	1.391592
C25	C26	1.382910
C25	H45	1.081918
C26	H46	1.082806
C27	H49	1.090527
C27	H48	1.090100
C27	H47	1.090534
C28	C29	1.389861
C28	C30	1.386588
C29	H50	1.083398
C29	C31	1.387280
C30	C32	1.388089
C30	H51	1.082999
C31	C33	1.389097
C31	H52	1.082811
C32	H53	1.082445
C32	C33	1.387756
C33	H54	1.082074

Solvation input


CPCM Dielectric	-0.03847399Eh
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	-2279.56043330	Eh
Nuclear Repulsion	3730.07161629	Eh
Electronic Energy	-6009.63204958	Eh
One Electron Energy	-10542.30830640	Eh
Two Electron Energy	4532.67625681	Eh
Potential Energy	-4551.99064141	Eh
Kinetic Energy	2272.43020812	Eh
Virial Ratio	2.00313771
Dispersion correction	-0.032163070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.25927	-30.05407	2.20519
y	-11.40584	9.86995	-1.53589
z	-22.25074	20.39495	-1.85579
μ [Debye]			8.30114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.5604333	Eh
Final Single Point Energy	-2279.59259637
CPCM Dielectric	-0.03847399	Eh
Nuclear Repulsion	3730.07161629	Eh
Dispersion correction	-0.032163070	Eh

Report data

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