Cycloprothrin_CONF9_gas

Title:	Cycloprothrin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454823
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_CONF9_gas
Cl	-3.616016	-2.926056	0.473357
Cl	-5.074811	-0.419467	0.232180
O	-2.261448	1.192104	0.370474
O	-2.688092	1.478552	-1.811377
O	2.692114	-2.708516	-0.258392
O	2.801194	1.685194	1.025682
N	-2.299546	3.139437	3.041268
C	-2.543930	-0.738257	-0.895903
C	-3.779978	-1.421403	-0.388049
C	-3.508758	-1.389441	-1.846747
C	-1.182985	-1.310078	-0.678661
C	-2.531006	0.763602	-0.867052
C	-0.407450	-1.692201	-1.768550
C	-0.628646	-1.404312	0.590552
C	0.879584	-2.161095	-1.598171
C	0.663730	-1.868903	0.777402
C	-1.937932	2.570370	0.517480
C	1.433040	-2.254541	-0.320017
C	-0.510874	2.827008	0.100952
C	-2.147115	2.874994	1.934149
C	0.515300	2.139613	0.738926
C	-0.229771	3.694134	-0.941805
C	3.409710	-2.667287	0.962168
C	1.823640	2.337502	0.337260
C	1.088050	3.890101	-1.331804
C	2.118437	3.219066	-0.698334
C	3.154304	-3.883586	1.831546
C	3.783177	1.025352	0.345279
C	3.552489	0.385489	-0.865552
C	5.033338	0.967074	0.947337
C	4.587889	-0.308965	-1.471916
C	6.056783	0.265867	0.330327
C	5.842015	-0.371618	-0.883676
H	-3.203600	-2.317822	-2.311847
H	-4.128617	-0.751230	-2.463247
H	-0.813543	-1.613393	-2.769540
H	-1.210624	-1.117886	1.456608
H	1.474878	-2.457288	-2.452003
H	1.048901	-1.930941	1.785427
H	-2.620378	3.193765	-0.068700
H	0.309365	1.451155	1.548958
H	-1.031606	4.209032	-1.454090
H	4.459683	-2.626547	0.671808
H	3.202838	-1.738377	1.502864
H	1.314318	4.572521	-2.139706
H	3.144515	3.378179	-1.004180
H	2.116484	-3.957752	2.156215
H	3.777688	-3.833585	2.724866
H	3.404230	-4.801386	1.300116
H	2.573423	0.409971	-1.326608
H	5.194550	1.470291	1.891707
H	4.403318	-0.815609	-2.409613
H	7.030775	0.225915	0.800066
H	6.643962	-0.914850	-1.364885

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	1.741518
Cl2	C9	1.750758
O3	C17	1.423338
O3	C12	1.337066
O4	C12	1.194813
O5	C18	1.339835
O5	C23	1.416478
O6	C24	1.361999
O6	C28	1.364782
N7	C20	1.148424
C8	C12	1.502192
C8	C11	1.492094
C8	C10	1.503010
C8	C9	1.500806
C9	C10	1.484042
C10	H35	1.082410
C10	H34	1.082280
C11	C14	1.388191
C11	C13	1.391162
C13	H36	1.083099
C13	C15	1.380343
C14	C16	1.385999
C14	H37	1.082031
C15	H38	1.082190
C15	C18	1.395967
C16	H39	1.080888
C16	C18	1.394591
C17	C20	1.464071
C17	H40	1.094514
C17	C19	1.508593
C19	C22	1.385016
C19	C21	1.390164
C21	H41	1.082837
C21	C24	1.382841
C22	C25	1.388220
C22	H42	1.081894
C23	H43	1.090143
C23	C27	1.516718
C23	H44	1.094542
C24	C26	1.391587
C25	C26	1.383210
C25	H45	1.081480
C26	H46	1.082449
C27	H49	1.089604
C27	H47	1.089945
C27	H48	1.090472
C28	C30	1.388803
C28	C29	1.388796
C29	C31	1.386361
C29	H50	1.082470
C30	H51	1.082151
C30	C32	1.385580
C31	H52	1.081679
C31	C33	1.386645
C32	H53	1.082087
C32	C33	1.387918
C33	H54	1.081565

Total SCF energy

	Value	Units
Total Energy	-2279.52817416	Eh
Nuclear Repulsion	3795.36399560	Eh
Electronic Energy	-6074.89216976	Eh
One Electron Energy	-10672.50625845	Eh
Two Electron Energy	4597.61408868	Eh
Potential Energy	-4552.05561285	Eh
Kinetic Energy	2272.52743869	Eh
Virial Ratio	2.00308059
Dispersion correction	-0.037133506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.44261	-44.74729	1.69532
y	-5.08673	4.49438	-0.59235
z	-4.30835	3.05767	-1.25068
μ [Debye]			5.56253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.52817416	Eh
Final Single Point Energy	-2279.56530766
Nuclear Repulsion	3795.3639956	Eh
Dispersion correction	-0.037133506	Eh

Report data

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