Cycloprothrin_CONF40_gas

Title:	Cycloprothrin_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454818
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_CONF40_gas
Cl	-3.071212	-2.776252	1.533718
Cl	-4.411955	-0.209259	1.820830
O	-1.909093	1.232690	0.399885
O	-3.225683	1.360480	-1.414601
O	2.049814	-2.740888	-2.419196
O	3.238728	0.859264	-0.375988
N	-0.868028	3.629533	2.460427
C	-2.806464	-0.764807	-0.388324
C	-3.621221	-1.329548	0.733205
C	-4.130359	-1.420229	-0.659333
C	-1.531246	-1.385312	-0.853450
C	-2.718481	0.726196	-0.537778
C	-1.404219	-1.772568	-2.184805
C	-0.418827	-1.468134	-0.029138
C	-0.201140	-2.229959	-2.679673
C	0.796706	-1.928177	-0.511829
C	-1.351551	2.519743	0.147088
C	0.916878	-2.303027	-1.847928
C	-0.092628	2.354241	-0.666474
C	-1.089821	3.123614	1.453741
C	1.012990	1.743248	-0.087035
C	-0.083456	2.707387	-2.006665
C	3.248935	-2.738425	-1.670793
C	2.135933	1.493971	-0.859355
C	1.046335	2.447591	-2.769807
C	2.154626	1.844743	-2.204199
C	4.365407	-3.195480	-2.580225
C	3.579048	0.984632	0.943864
C	3.881259	-0.171413	1.646257
C	3.678317	2.228353	1.554477
C	4.290282	-0.081990	2.968703
C	4.077245	2.303202	2.879178
C	4.384427	1.152570	3.591472
H	-4.117116	-2.395172	-1.129405
H	-4.969133	-0.792686	-0.932104
H	-2.257227	-1.699011	-2.848132
H	-0.490493	-1.167084	1.007503
H	-0.106326	-2.522178	-3.717116
H	1.637090	-1.977499	0.166060
H	-2.067637	3.155909	-0.381244
H	0.993093	1.458914	0.958270
H	-0.953783	3.166339	-2.456461
H	3.456102	-1.731945	-1.290078
H	3.163690	-3.410376	-0.807505
H	1.063137	2.718162	-3.816759
H	3.037290	1.640037	-2.795500
H	5.307686	-3.204323	-2.033291
H	4.478186	-2.525306	-3.431616
H	4.184273	-4.201675	-2.956389
H	3.806623	-1.133191	1.155173
H	3.447019	3.130449	1.002861
H	4.528614	-0.985235	3.514339
H	4.150195	3.271387	3.355922
H	4.695846	1.219597	4.624816

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	1.742493
Cl2	C9	1.750210
O3	C17	1.425224
O3	C12	1.338229
O4	C12	1.195152
O5	C23	1.413508
O5	C18	1.342242
O6	C28	1.368775
O6	C24	1.361122
N7	C20	1.148287
C8	C12	1.501055
C8	C11	1.492498
C8	C10	1.501906
C8	C9	1.496860
C9	C10	1.485465
C10	H35	1.082477
C10	H34	1.082431
C11	C14	1.387020
C11	C13	1.392339
C13	C15	1.378949
C13	H36	1.083068
C14	H37	1.081846
C14	C16	1.386416
C15	C18	1.395386
C15	H38	1.081975
C16	C18	1.392880
C16	H39	1.080838
C17	H40	1.093902
C17	C20	1.463046
C17	C19	1.508032
C19	C21	1.389767
C19	C22	1.385968
C21	C24	1.385503
C21	H41	1.083469
C22	H42	1.081861
C22	C25	1.387915
C23	H43	1.095839
C23	C27	1.510786
C23	H44	1.097293
C24	C26	1.389963
C25	C26	1.382623
C25	H45	1.081480
C26	H46	1.081960
C27	H48	1.089366
C27	H47	1.089543
C27	H49	1.089375
C28	C30	1.389080
C28	C29	1.386047
C29	C31	1.387141
C29	H50	1.082474
C30	H51	1.082384
C30	C32	1.385489
C31	H52	1.081837
C31	C33	1.385945
C32	H53	1.081660
C32	C33	1.387688
C33	H54	1.081330

Total SCF energy

	Value	Units
Total Energy	-2279.52816799	Eh
Nuclear Repulsion	3790.23524647	Eh
Electronic Energy	-6069.76341446	Eh
One Electron Energy	-10662.32412509	Eh
Two Electron Energy	4592.56071063	Eh
Potential Energy	-4552.05379522	Eh
Kinetic Energy	2272.52562723	Eh
Virial Ratio	2.00308139
Dispersion correction	-0.035539590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.99271	-39.74932	1.24339
y	-3.68257	3.02848	-0.65409
z	-16.56486	15.47104	-1.09382
μ [Debye]			4.52574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52816799	Eh
Final Single Point Energy	-2279.56370758
Nuclear Repulsion	3790.23524647	Eh
Dispersion correction	-0.035539590	Eh

Report data

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