Cycloprothrin_CONF6_gas

Title:	Cycloprothrin_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454821
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_CONF6_gas
Cl	-3.609926	-2.997737	0.280355
Cl	-4.979013	-0.438778	0.285874
O	-1.825115	1.093758	0.612564
O	-2.817841	1.603458	-1.325673
O	2.609629	-3.177255	-0.025818
O	2.782517	2.024551	-1.398260
N	-0.837435	2.645375	3.353169
C	-2.394515	-0.698183	-0.760836
C	-3.683199	-1.395830	-0.399828
C	-3.331516	-1.205853	-1.824501
C	-1.075887	-1.356115	-0.529680
C	-2.392657	0.790875	-0.560810
C	-0.233676	-1.631750	-1.602778
C	-0.636140	-1.666133	0.749531
C	0.999222	-2.223466	-1.409634
C	0.596719	-2.262713	0.959788
C	-1.565478	2.466629	0.850074
C	1.420528	-2.562271	-0.123937
C	-0.470976	3.000570	-0.044411
C	-1.163748	2.548455	2.256496
C	0.665129	2.232882	-0.265751
C	-0.612897	4.246112	-0.633296
C	3.067074	-3.579178	1.249413
C	1.668668	2.734415	-1.082860
C	0.397653	4.734587	-1.446626
C	1.539712	3.987158	-1.670715
C	4.374033	-4.315959	1.074477
C	3.404885	1.225870	-0.483513
C	4.033936	0.093673	-0.980450
C	3.484601	1.542208	0.867039
C	4.760174	-0.716539	-0.124691
C	4.201305	0.711532	1.714927
C	4.846501	-0.414942	1.226588
H	-3.027696	-2.085797	-2.376400
H	-3.893722	-0.476611	-2.393228
H	-0.546362	-1.380866	-2.609103
H	-1.262768	-1.451120	1.604729
H	1.643107	-2.441723	-2.251279
H	0.892947	-2.492423	1.973347
H	-2.475350	3.062148	0.717910
H	0.763884	1.249549	0.180226
H	-1.511632	4.827018	-0.471910
H	3.204261	-2.704806	1.895760
H	2.330640	-4.234962	1.729545
H	0.292893	5.704004	-1.914486
H	2.331679	4.358972	-2.307071
H	4.743454	-4.645037	2.045387
H	5.135846	-3.679569	0.625563
H	4.251547	-5.196943	0.445543
H	3.959186	-0.138363	-2.034409
H	3.003368	2.428275	1.259929
H	5.257585	-1.590747	-0.521958
H	4.262942	0.960534	2.766010
H	5.418762	-1.047174	1.892766

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	1.741874
Cl2	C9	1.750791
O3	C12	1.338151
O3	C17	1.417250
O4	C12	1.194189
O5	C18	1.342309
O5	C23	1.413157
O6	C28	1.364550
O6	C24	1.357956
N7	C20	1.148288
C8	C12	1.502434
C8	C11	1.491673
C8	C10	1.505684
C8	C9	1.509220
C9	C10	1.479684
C10	H35	1.082275
C10	H34	1.082220
C11	C14	1.387757
C11	C13	1.391702
C13	H36	1.083238
C13	C15	1.381112
C14	H37	1.081784
C14	C16	1.385661
C15	H38	1.081938
C15	C18	1.394742
C16	H39	1.080657
C16	C18	1.393864
C17	C19	1.511003
C17	C20	1.464959
C17	H40	1.095435
C19	C22	1.385028
C19	C21	1.388910
C21	H41	1.084247
C21	C24	1.387910
C22	H42	1.082230
C22	C25	1.386119
C23	C27	1.510494
C23	H43	1.095952
C23	H44	1.096775
C24	C26	1.389809
C25	H45	1.081498
C25	C26	1.383172
C26	H46	1.081853
C27	H48	1.089438
C27	H47	1.089693
C27	H49	1.089355
C28	C30	1.389394
C28	C29	1.387271
C29	C31	1.384265
C29	H50	1.081785
C30	C32	1.386579
C30	H51	1.082156
C31	C33	1.387216
C31	H52	1.081424
C32	H53	1.081932
C32	C33	1.386974
C33	H54	1.082124

Total SCF energy

	Value	Units
Total Energy	-2279.52995300	Eh
Nuclear Repulsion	3789.74789379	Eh
Electronic Energy	-6069.27784679	Eh
One Electron Energy	-10661.48403758	Eh
Two Electron Energy	4592.20619079	Eh
Potential Energy	-4552.05898203	Eh
Kinetic Energy	2272.52902903	Eh
Virial Ratio	2.00308068
Dispersion correction	-0.035924401	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.37744	-43.43610	0.94134
y	-5.80184	5.25216	-0.54968
z	-0.43029	-0.31564	-0.74593
μ [Debye]			3.35738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.529953	Eh
Final Single Point Energy	-2279.5658774
Nuclear Repulsion	3789.74789379	Eh
Dispersion correction	-0.035924401	Eh

Report data

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