Cycloprothrin_CONF19_gas

Title:	Cycloprothrin_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454804
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_CONF19_gas
Cl	-3.776481	-2.869502	0.375479
Cl	-5.124014	-0.309217	0.090046
O	-2.212051	1.200392	0.448756
O	-2.630342	1.548042	-1.724868
O	2.494203	-3.067896	0.069437
O	2.890915	1.764567	1.022432
N	-2.161681	3.071828	3.173594
C	-2.529036	-0.693079	-0.864466
C	-3.822795	-1.342964	-0.461371
C	-3.446846	-1.290725	-1.894965
C	-1.210268	-1.326271	-0.569744
C	-2.483582	0.806500	-0.799185
C	-0.371467	-1.699715	-1.615174
C	-0.763347	-1.513285	0.731030
C	0.863918	-2.265565	-1.372158
C	0.475140	-2.079214	0.991445
C	-1.877931	2.573529	0.625560
C	1.299254	-2.474442	-0.062148
C	-0.465174	2.835226	0.166890
C	-2.041559	2.837859	2.055992
C	0.587654	2.183398	0.798707
C	-0.227560	3.657283	-0.922598
C	3.025963	-3.330086	1.355961
C	1.879519	2.372691	0.341969
C	1.072809	3.838889	-1.371923
C	2.129269	3.200452	-0.747853
C	3.674844	-2.117204	1.992196
C	3.836080	1.067830	0.324043
C	3.505336	0.259566	-0.755554
C	5.144681	1.143385	0.778104
C	4.500748	-0.477221	-1.377887
C	6.129215	0.399016	0.146570
C	5.813933	-0.410963	-0.935087
H	-3.139146	-2.219668	-2.357249
H	-3.998284	-0.618678	-2.539745
H	-0.690351	-1.549053	-2.639302
H	-1.389476	-1.224000	1.564565
H	1.502119	-2.565588	-2.193110
H	0.773661	-2.211468	2.021843
H	-2.577170	3.214925	0.079893
H	0.415751	1.528890	1.644467
H	-1.051525	4.143412	-1.427307
H	2.259704	-3.760952	2.009720
H	3.772968	-4.107853	1.195850
H	1.264144	4.482870	-2.219261
H	3.142472	3.346769	-1.099629
H	4.091692	-2.394605	2.961326
H	2.972370	-1.300266	2.154872
H	4.486576	-1.739024	1.372487
H	2.480034	0.184159	-1.095239
H	5.381055	1.775614	1.623834
H	4.240023	-1.118697	-2.208911
H	7.149819	0.459253	0.500918
H	6.584460	-0.990155	-1.425485

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	1.741488
Cl2	C9	1.750961
O3	C17	1.424219
O3	C12	1.336502
O4	C12	1.195120
O5	C18	1.340673
O5	C23	1.416565
O6	C28	1.366209
O6	C24	1.362265
N7	C20	1.148131
C8	C11	1.492294
C8	C10	1.503823
C8	C9	1.502880
C8	C12	1.501687
C9	C10	1.482990
C10	H35	1.082346
C10	H34	1.082276
C11	C14	1.388065
C11	C13	1.391392
C13	H36	1.083155
C13	C15	1.380369
C14	C16	1.386341
C14	H37	1.081898
C15	H38	1.082255
C15	C18	1.396164
C16	H39	1.080891
C16	C18	1.394786
C17	C19	1.508226
C17	C20	1.463824
C17	H40	1.094567
C19	C21	1.390151
C19	C22	1.385360
C21	H41	1.083163
C21	C24	1.383241
C22	C25	1.387744
C22	H42	1.081652
C23	H44	1.090217
C23	C27	1.515561
C23	H43	1.095536
C24	C26	1.391142
C25	C26	1.383175
C25	H45	1.081343
C26	H46	1.082467
C27	H49	1.089022
C27	H47	1.090838
C27	H48	1.089643
C28	C30	1.387197
C28	C29	1.388601
C29	H50	1.082736
C29	C31	1.386001
C30	H51	1.082056
C30	C32	1.386444
C31	C33	1.387414
C31	H52	1.081698
C32	C33	1.387606
C32	H53	1.082046
C33	H54	1.081511

Total SCF energy

	Value	Units
Total Energy	-2279.52868953	Eh
Nuclear Repulsion	3792.28686905	Eh
Electronic Energy	-6071.81555858	Eh
One Electron Energy	-10666.40310294	Eh
Two Electron Energy	4594.58754436	Eh
Potential Energy	-4552.05552494	Eh
Kinetic Energy	2272.52683540	Eh
Virial Ratio	2.00308109
Dispersion correction	-0.037134915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.37345	-45.76712	1.60633
y	-2.67900	2.01954	-0.65947
z	-3.07353	1.85586	-1.21768
μ [Debye]			5.39073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52868953	Eh
Final Single Point Energy	-2279.56582445
Nuclear Repulsion	3792.28686905	Eh
Dispersion correction	-0.037134915	Eh

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