Cycloprothrin_CONF31_gas

Title:	Cycloprothrin_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454814
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_CONF31_gas
Cl	-3.845421	-2.598607	0.847842
Cl	-4.982436	-0.235640	-0.414164
O	-2.009671	1.210744	-0.161496
O	-2.089816	0.862890	-2.380378
O	2.571224	-2.585710	1.382827
O	3.119102	0.787900	0.556262
N	-3.113951	4.306022	0.440035
C	-2.333682	-0.976905	-0.850924
C	-3.701057	-1.426094	-0.432225
C	-3.160461	-1.855173	-1.746126
C	-1.091677	-1.482719	-0.196633
C	-2.163406	0.459423	-1.258557
C	-0.122360	-2.127105	-0.959411
C	-0.817148	-1.216537	1.137760
C	1.088265	-2.494824	-0.407402
C	0.393589	-1.578588	1.705297
C	-1.386710	2.485003	-0.281863
C	1.360755	-2.214761	0.931375
C	-0.143966	2.457929	0.577933
C	-2.357039	3.502319	0.124173
C	0.925143	1.693765	0.121434
C	-0.081624	3.083471	1.813767
C	2.968977	-2.201446	2.684345
C	2.059419	1.561958	0.908459
C	1.057353	2.940140	2.593288
C	2.127587	2.185835	2.148482
C	4.400314	-2.641073	2.883485
C	3.534379	0.705064	-0.743713
C	3.558808	1.807703	-1.588675
C	4.004470	-0.526569	-1.175592
C	4.044781	1.661941	-2.879397
C	4.497138	-0.653238	-2.464963
C	4.513382	0.435017	-3.325038
H	-2.862540	-2.891336	-1.842592
H	-3.590012	-1.417229	-2.638077
H	-0.310660	-2.332264	-2.006208
H	-1.548930	-0.708297	1.750438
H	1.838564	-2.989408	-1.009796
H	0.568641	-1.345066	2.745861
H	-1.124482	2.678851	-1.327045
H	0.869963	1.187407	-0.835670
H	-0.909717	3.678933	2.174798
H	2.883396	-1.115493	2.801891
H	2.320371	-2.668787	3.434705
H	1.111826	3.428219	3.556960
H	3.020512	2.077050	2.750158
H	5.065595	-2.153327	2.171447
H	4.503521	-3.719695	2.770035
H	4.731815	-2.376267	3.887190
H	3.210554	2.773904	-1.246549
H	3.983752	-1.371868	-0.500384
H	4.062278	2.520922	-3.537321
H	4.864848	-1.614307	-2.799817
H	4.891620	0.329925	-4.332753

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	1.741895
Cl2	C9	1.749125
O3	C17	1.423483
O3	C12	1.338529
O4	C12	1.194439
O5	C18	1.344116
O5	C23	1.414148
O6	C28	1.367206
O6	C24	1.358726
N7	C20	1.148313
C8	C9	1.498931
C8	C10	1.502100
C8	C11	1.492153
C8	C12	1.502730
C9	C10	1.484146
C10	H35	1.082537
C10	H34	1.082449
C11	C14	1.388101
C11	C13	1.391632
C13	C15	1.380414
C13	H36	1.083204
C14	C16	1.385303
C14	H37	1.081290
C15	C18	1.394636
C15	H38	1.081869
C16	H39	1.080717
C16	C18	1.392509
C17	H40	1.094873
C17	C19	1.511421
C17	C20	1.463330
C19	C21	1.391162
C19	C22	1.386533
C21	H41	1.084201
C21	C24	1.386854
C22	C25	1.387611
C22	H42	1.081969
C23	C27	1.510515
C23	H43	1.095644
C23	H44	1.096420
C24	C26	1.389794
C25	C26	1.382834
C25	H45	1.081597
C26	H46	1.082203
C27	H47	1.089722
C27	H49	1.089697
C27	H48	1.089471
C28	C30	1.387236
C28	C29	1.389378
C29	H50	1.082532
C29	C31	1.386860
C30	H51	1.082065
C30	C32	1.386090
C31	H52	1.082136
C31	C33	1.386912
C32	H53	1.082124
C32	C33	1.387188
C33	H54	1.081479

Total SCF energy

	Value	Units
Total Energy	-2279.52861265	Eh
Nuclear Repulsion	3815.11246813	Eh
Electronic Energy	-6094.64108078	Eh
One Electron Energy	-10711.84291124	Eh
Two Electron Energy	4617.20183045	Eh
Potential Energy	-4552.04050973	Eh
Kinetic Energy	2272.51189708	Eh
Virial Ratio	2.00308765
Dispersion correction	-0.036914322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.64038	-45.54153	2.09885
y	-3.67176	2.69831	-0.97345
z	4.66508	-4.33092	0.33416
μ [Debye]			5.94175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52861265	Eh
Final Single Point Energy	-2279.56552697
Nuclear Repulsion	3815.11246813	Eh
Dispersion correction	-0.036914322	Eh

Report data

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