Cycloprothrin_CONF39_gas

Title:	Cycloprothrin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454817
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_CONF39_gas
Cl	-3.937554	-2.769894	0.531103
Cl	-5.100699	-0.215653	-0.236230
O	-2.240029	1.197057	0.207433
O	-2.161622	1.221896	-2.036629
O	2.462816	-2.958774	0.866652
O	2.836867	2.333319	-1.242386
N	-3.124412	3.730850	2.164175
C	-2.462919	-0.851131	-0.868555
C	-3.819684	-1.375943	-0.507584
C	-3.313068	-1.547056	-1.893033
C	-1.205704	-1.474368	-0.361122
C	-2.297221	0.635484	-1.003604
C	-0.274283	-1.987270	-1.258437
C	-0.887773	-1.464414	0.989539
C	0.938475	-2.480554	-0.820693
C	0.325510	-1.956030	1.443835
C	-1.745086	2.533099	0.299041
C	1.254309	-2.464607	0.537979
C	-0.271436	2.480643	0.615341
C	-2.525484	3.192628	1.345752
C	0.632487	2.463346	-0.439357
C	0.175922	2.333619	1.921213
C	2.932008	-2.857877	2.198481
C	1.985102	2.299745	-0.182741
C	1.531131	2.178056	2.165164
C	2.441568	2.157080	1.122344
C	3.396945	-1.460235	2.562712
C	3.823836	1.391869	-1.336936
C	5.042725	1.799084	-1.858763
C	3.615554	0.066879	-0.975742
C	6.058702	0.869897	-2.021597
C	4.644319	-0.849226	-1.134677
C	5.868227	-0.454631	-1.655648
H	-3.019673	-2.545212	-2.192080
H	-3.765737	-0.950967	-2.675058
H	-0.495005	-1.991431	-2.318669
H	-1.591216	-1.065216	1.707450
H	1.658917	-2.872644	-1.526620
H	0.526775	-1.927363	2.505293
H	-1.917694	3.069629	-0.638390
H	0.294943	2.566409	-1.463224
H	-0.522760	2.350256	2.747697
H	2.177759	-3.220421	2.905262
H	3.769371	-3.553631	2.252376
H	1.885867	2.080146	3.182495
H	3.498955	2.039161	1.321302
H	4.190725	-1.126327	1.894704
H	3.790234	-1.459801	3.579968
H	2.592512	-0.725900	2.516499
H	5.185574	2.834428	-2.138861
H	2.658085	-0.255195	-0.586680
H	7.007728	1.188462	-2.432137
H	4.474870	-1.879555	-0.850540
H	6.665653	-1.174520	-1.780172

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	1.742373
Cl2	C9	1.749544
O3	C17	1.427715
O3	C12	1.336131
O4	C12	1.195578
O5	C18	1.346371
O5	C23	1.415659
O6	C28	1.367251
O6	C24	1.359955
N7	C20	1.148135
C8	C12	1.501905
C8	C9	1.498846
C8	C10	1.502205
C8	C11	1.492147
C9	C10	1.485062
C10	H35	1.082495
C10	H34	1.082509
C11	C14	1.387611
C11	C13	1.391326
C13	H36	1.082972
C13	C15	1.380482
C14	C16	1.385686
C14	H37	1.081475
C15	C18	1.394989
C15	H38	1.082176
C16	C18	1.393518
C16	H39	1.080751
C17	C20	1.462738
C17	C19	1.508125
C17	H40	1.093817
C19	C22	1.388181
C19	C21	1.389159
C21	H41	1.082987
C21	C24	1.386429
C22	H42	1.082363
C22	C25	1.385750
C23	C27	1.517311
C23	H43	1.095385
C23	H44	1.090025
C24	C26	1.389950
C25	H45	1.081844
C25	C26	1.384489
C26	H46	1.082385
C27	H47	1.089870
C27	H48	1.090636
C27	H49	1.090182
C28	C30	1.389043
C28	C29	1.387018
C29	H50	1.082034
C29	C31	1.386403
C30	H51	1.082519
C30	C32	1.386674
C31	H52	1.081978
C31	C33	1.387290
C32	C33	1.387468
C32	H53	1.082139
C33	H54	1.081496

Total SCF energy

	Value	Units
Total Energy	-2279.52792952	Eh
Nuclear Repulsion	3786.32574343	Eh
Electronic Energy	-6065.85367295	Eh
One Electron Energy	-10654.05275524	Eh
Two Electron Energy	4588.19908229	Eh
Potential Energy	-4552.04463750	Eh
Kinetic Energy	2272.51670797	Eh
Virial Ratio	2.00308522
Dispersion correction	-0.037145789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.77077	-46.71839	2.05237
y	-4.19501	3.01366	-1.18134
z	5.28868	-5.18652	0.10216
μ [Debye]			6.02478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52792952	Eh
Final Single Point Energy	-2279.56507531
Nuclear Repulsion	3786.32574343	Eh
Dispersion correction	-0.037145789	Eh

Report data

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