Cycloprothrin_CONF24_gas

Title:	Cycloprothrin_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454808
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_CONF24_gas
Cl	-3.759885	-3.018020	-0.193618
Cl	-5.078673	-0.465823	-0.632958
O	-2.209670	1.084242	0.490367
O	-2.395204	1.550584	-1.690416
O	2.533257	-2.653828	1.151764
O	2.817360	1.090095	0.571784
N	-2.151183	2.771093	3.335663
C	-2.320303	-0.740912	-0.953401
C	-3.651626	-1.437873	-0.918614
C	-2.940931	-1.287067	-2.209813
C	-1.089360	-1.350275	-0.373476
C	-2.333679	0.755133	-0.801723
C	0.036143	-1.523563	-1.173369
C	-0.986950	-1.634207	0.981116
C	1.232242	-1.960450	-0.639924
C	0.206639	-2.073304	1.531889
C	-1.847868	2.428318	0.764021
C	1.333110	-2.232562	0.724402
C	-0.417110	2.707130	0.362413
C	-2.025008	2.600455	2.207069
C	0.569028	1.766630	0.636333
C	-0.099461	3.885874	-0.291223
C	2.792416	-2.776591	2.536270
C	1.874620	2.020365	0.253176
C	1.215984	4.135116	-0.654869
C	2.208549	3.209322	-0.386523
C	2.980076	-1.438599	3.225180
C	3.693547	0.657681	-0.379162
C	3.360057	0.571715	-1.725507
C	4.944669	0.249219	0.061215
C	4.292394	0.076353	-2.624919
C	5.861885	-0.252473	-0.847648
C	5.543686	-0.338929	-2.194943
H	-2.499418	-2.178766	-2.635752
H	-3.338322	-0.581977	-2.928488
H	-0.019118	-1.298840	-2.231873
H	-1.842991	-1.501671	1.629056
H	2.105903	-2.081546	-1.266377
H	0.237590	-2.281003	2.592387
H	-2.520199	3.125878	0.253319
H	0.339780	0.831694	1.133855
H	-0.872836	4.606205	-0.524502
H	2.015450	-3.370334	3.030529
H	3.712738	-3.357636	2.596210
H	1.469386	5.057645	-1.159254
H	3.233331	3.405885	-0.674096
H	3.793111	-0.878557	2.766233
H	3.229164	-1.598227	4.274675
H	2.087135	-0.815960	3.186319
H	2.381456	0.877841	-2.071869
H	5.191619	0.326853	1.111907
H	4.030848	0.010646	-3.672910
H	6.835155	-0.570757	-0.498336
H	6.263892	-0.725502	-2.902803

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	1.741897
Cl2	C9	1.750127
O3	C17	1.418565
O3	C12	1.339100
O4	C12	1.194279
O5	C23	1.413892
O5	C18	1.341811
O6	C28	1.363446
O6	C24	1.362231
N7	C20	1.148374
C8	C9	1.503125
C8	C10	1.504006
C8	C11	1.490925
C8	C12	1.503774
C9	C10	1.481562
C10	H35	1.082389
C10	H34	1.082352
C11	C14	1.387813
C11	C13	1.391623
C13	C15	1.380611
C13	H36	1.083506
C14	C16	1.385934
C14	H37	1.081757
C15	C18	1.394849
C15	H38	1.081846
C16	H39	1.081089
C16	C18	1.395111
C17	C19	1.511983
C17	C20	1.464035
C17	H40	1.095187
C19	C21	1.389979
C19	C22	1.384767
C21	H41	1.083600
C21	C24	1.384110
C22	H42	1.082315
C22	C25	1.387356
C23	C27	1.516587
C23	H43	1.095673
C23	H44	1.090045
C24	C26	1.390806
C25	C26	1.383578
C25	H45	1.081516
C26	H46	1.082365
C27	H48	1.090397
C27	H49	1.089281
C27	H47	1.088717
C28	C30	1.387833
C28	C29	1.389694
C29	C31	1.386931
C29	H50	1.082284
C30	C32	1.385284
C30	H51	1.082111
C31	H52	1.082132
C31	C33	1.386748
C32	C33	1.387058
C32	H53	1.081933
C33	H54	1.081296

Total SCF energy

	Value	Units
Total Energy	-2279.52672962	Eh
Nuclear Repulsion	3818.60196444	Eh
Electronic Energy	-6098.12869406	Eh
One Electron Energy	-10719.09507614	Eh
Two Electron Energy	4620.96638208	Eh
Potential Energy	-4552.05671295	Eh
Kinetic Energy	2272.52998333	Eh
Virial Ratio	2.00307884
Dispersion correction	-0.037460686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.55050	-43.96666	1.58384
y	1.83485	-2.14600	-0.31114
z	3.26462	-4.22732	-0.96270
μ [Debye]			4.77705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52672962	Eh
Final Single Point Energy	-2279.56419031
Nuclear Repulsion	3818.60196444	Eh
Dispersion correction	-0.037460686	Eh

Report data

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