Cycloprothrin_CONF91_octanol

Title:	Cycloprothrin_CONF91_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454850
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_CONF91_octanol
Cl	-0.460369	-2.121024	2.345663
Cl	-1.816952	0.440565	2.557273
O	-1.405050	0.924992	-0.560043
O	-3.590873	0.480032	-0.647709
O	0.608231	-4.589160	-3.294196
O	2.795972	3.283620	0.817340
N	-3.136716	3.696160	0.408685
C	-2.072178	-1.146942	0.267805
C	-1.742036	-1.108198	1.734076
C	-3.012951	-1.726308	1.288229
C	-1.324248	-2.042084	-0.664030
C	-2.473908	0.158914	-0.354696
C	-1.978735	-3.106603	-1.278110
C	0.015881	-1.826148	-0.958820
C	-1.311718	-3.940935	-2.152919
C	0.699667	-2.655890	-1.835834
C	-1.593571	2.222113	-1.107100
C	0.037700	-3.724993	-2.439107
C	-0.238480	2.881205	-1.188423
C	-2.477856	3.020336	-0.245943
C	0.634433	2.768645	-0.112655
C	0.111272	3.607202	-2.316041
C	1.982682	-4.432667	-3.626915
C	1.885863	3.361127	-0.192349
C	1.354988	4.224455	-2.364543
C	2.248907	4.096812	-1.315750
C	2.359798	-5.536988	-4.581869
C	2.749359	2.208737	1.671712
C	2.873955	0.912556	1.186386
C	2.614612	2.452982	3.028249
C	2.849684	-0.148107	2.078295
C	2.606875	1.381511	3.912652
C	2.714554	0.081307	3.442079
H	-3.088698	-2.805096	1.342771
H	-3.935183	-1.200823	1.504463
H	-3.024776	-3.292359	-1.067676
H	0.553448	-1.007715	-0.496751
H	-1.830843	-4.768569	-2.619848
H	1.744135	-2.455170	-2.030787
H	-2.052372	2.165509	-2.099202
H	0.340770	2.222393	0.775241
H	-0.574126	3.690636	-3.149624
H	2.149636	-3.453937	-4.089067
H	2.598630	-4.484180	-2.722806
H	1.638766	4.795442	-3.238653
H	3.225865	4.561157	-1.363289
H	2.228597	-6.520662	-4.129985
H	3.409971	-5.433655	-4.855403
H	1.771215	-5.493747	-5.498784
H	2.988495	0.732261	0.124403
H	2.518588	3.469016	3.389808
H	2.941588	-1.159075	1.703223
H	2.504635	1.568710	4.973696
H	2.696888	-0.750862	4.133307

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	1.744284
Cl2	C9	1.755543
O3	C12	1.330977
O3	C17	1.420329
O4	C12	1.198576
O5	C18	1.342932
O5	C23	1.422782
O6	C24	1.361535
O6	C28	1.373862
N7	C20	1.148639
C8	C9	1.503478
C8	C11	1.492982
C8	C10	1.503989
C8	C12	1.501384
C9	C10	1.481912
C10	H35	1.083238
C10	H34	1.082819
C11	C14	1.389056
C11	C13	1.392353
C13	C15	1.380693
C13	H36	1.083046
C14	H37	1.082737
C14	C16	1.387512
C15	C18	1.396232
C15	H38	1.082816
C16	H39	1.081299
C16	C18	1.394676
C17	H40	1.094518
C17	C19	1.509068
C17	C20	1.469936
C19	C21	1.389937
C19	C22	1.385973
C21	C24	1.386890
C21	H41	1.083046
C22	H42	1.082401
C22	C25	1.389310
C23	H44	1.095198
C23	H43	1.095158
C23	C27	1.507872
C24	C26	1.391065
C25	C26	1.383962
C25	H45	1.081954
C26	H46	1.082739
C27	H47	1.090425
C27	H48	1.090120
C27	H49	1.090428
C28	C29	1.389658
C28	C30	1.384921
C29	H50	1.083251
C29	C31	1.386036
C30	C32	1.389345
C30	H51	1.082714
C31	C33	1.389531
C31	H52	1.082211
C32	H53	1.082271
C32	C33	1.386926
C33	H54	1.081949

Solvation input


CPCM Dielectric	-0.03832954Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.55957320	Eh
Nuclear Repulsion	3742.45376645	Eh
Electronic Energy	-6022.01333966	Eh
One Electron Energy	-10567.41494747	Eh
Two Electron Energy	4545.40160781	Eh
Potential Energy	-4552.00062937	Eh
Kinetic Energy	2272.44105617	Eh
Virial Ratio	2.00313254
Dispersion correction	-0.032785301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.25710	-19.08428	2.17282
y	-16.05298	14.25750	-1.79548
z	-24.96917	23.23083	-1.73834
μ [Debye]			8.41742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.5595732	Eh
Final Single Point Energy	-2279.5923585
CPCM Dielectric	-0.03832954	Eh
Nuclear Repulsion	3742.45376645	Eh
Dispersion correction	-0.032785301	Eh

Report data

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