Cycloprothrin_CONF29_gas

Title:	Cycloprothrin_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454812
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_CONF29_gas
Cl	-3.014811	-3.106329	-0.960942
Cl	-4.253419	-0.596304	-1.706966
O	-1.770913	1.040752	0.611266
O	-1.841887	1.584840	-1.555663
O	2.083812	-3.100695	2.665519
O	3.033551	2.239799	-0.066723
N	-2.267468	2.504410	3.531517
C	-1.555328	-0.718040	-0.912295
C	-2.751249	-1.461229	-1.471903
C	-1.603701	-1.165095	-2.352578
C	-0.630080	-1.388928	0.046970
C	-1.743584	0.758009	-0.698354
C	0.705827	-1.582899	-0.293102
C	-1.053388	-1.777930	1.309974
C	1.591711	-2.153312	0.599557
C	-0.177535	-2.356189	2.214701
C	-1.757523	2.407803	0.970777
C	1.157438	-2.549951	1.863447
C	-0.431126	3.079006	0.675778
C	-2.044577	2.440060	2.407010
C	0.717014	2.325670	0.501594
C	-0.382802	4.463321	0.576877
C	1.704204	-3.548532	3.950564
C	1.901803	2.965188	0.163676
C	0.819163	5.091153	0.298422
C	1.965992	4.345035	0.070904
C	2.917448	-4.159840	4.610672
C	3.023921	1.302890	-1.057253
C	2.155244	1.351870	-2.142193
C	3.968536	0.288843	-0.960245
C	2.244795	0.378596	-3.127275
C	4.047213	-0.672444	-1.953910
C	3.184969	-0.637113	-3.041722
H	-0.966418	-1.993756	-2.632436
H	-1.732557	-0.403472	-3.110560
H	1.069481	-1.279364	-1.267279
H	-2.084031	-1.631200	1.604911
H	2.628091	-2.294198	0.323776
H	-0.553011	-2.644559	3.186386
H	-2.556552	2.951450	0.453419
H	0.708992	1.246833	0.606225
H	-1.281277	5.052407	0.713149
H	1.324248	-2.713416	4.551102
H	0.899911	-4.290361	3.876081
H	0.859462	6.169486	0.226805
H	2.901841	4.823660	-0.184848
H	3.294271	-5.006197	4.037564
H	2.654974	-4.517532	5.605920
H	3.720186	-3.431001	4.716451
H	1.414176	2.135325	-2.230480
H	4.634525	0.261962	-0.107827
H	1.569395	0.424695	-3.971651
H	4.787058	-1.458115	-1.873240
H	3.249338	-1.390375	-3.814989

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	1.742670
Cl2	C9	1.749247
O3	C12	1.340073
O3	C17	1.413597
O4	C12	1.195112
O5	C23	1.412799
O5	C18	1.343431
O6	C24	1.363865
O6	C28	1.363466
N7	C20	1.148189
C8	C12	1.503307
C8	C11	1.492101
C8	C10	1.508845
C8	C9	1.515163
C9	C10	1.476533
C10	H35	1.082225
C10	H34	1.082187
C11	C14	1.387693
C11	C13	1.392092
C13	C15	1.380942
C13	H36	1.083235
C14	H37	1.082009
C14	C16	1.385653
C15	H38	1.081660
C15	C18	1.394035
C16	H39	1.080884
C16	C18	1.393943
C17	C19	1.515542
C17	C20	1.464993
C17	H40	1.096202
C19	C21	1.384226
C19	C22	1.388684
C21	H41	1.083929
C21	C24	1.388127
C22	C25	1.384352
C22	H42	1.082982
C23	H44	1.096697
C23	C27	1.510431
C23	H43	1.096554
C24	C26	1.384451
C25	H45	1.081460
C25	C26	1.386965
C26	H46	1.081806
C27	H49	1.089396
C27	H47	1.089389
C27	H48	1.089658
C28	C30	1.389244
C28	C29	1.390717
C29	C31	1.387684
C29	H50	1.082025
C30	C32	1.384786
C30	H51	1.082072
C31	C33	1.386691
C31	H52	1.082248
C32	C33	1.388542
C32	H53	1.082200
C33	H54	1.081429

Total SCF energy

	Value	Units
Total Energy	-2279.52940814	Eh
Nuclear Repulsion	3789.91104546	Eh
Electronic Energy	-6069.44045360	Eh
One Electron Energy	-10661.66032467	Eh
Two Electron Energy	4592.21987107	Eh
Potential Energy	-4552.04020930	Eh
Kinetic Energy	2272.51080115	Eh
Virial Ratio	2.00308848
Dispersion correction	-0.035406156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.47117	-34.41770	1.05346
y	-4.58604	4.26189	-0.32414
z	12.99240	-13.53153	-0.53913
μ [Debye]			3.11877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52940814	Eh
Final Single Point Energy	-2279.5648143
Nuclear Repulsion	3789.91104546	Eh
Dispersion correction	-0.035406156	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License