Cycloprothrin_CONF25_octanol

Title:	Cycloprothrin_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454836
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_CONF25_octanol
Cl	-3.599581	-2.935579	0.729753
Cl	-4.944433	-0.362397	0.790873
O	-1.933813	1.153832	0.554201
O	-2.927550	1.547369	-1.408942
O	2.570901	-2.961642	-0.753123
O	2.877362	1.582748	-1.212170
N	-0.853088	2.880348	3.143572
C	-2.591017	-0.715721	-0.667679
C	-3.784332	-1.381923	-0.042783
C	-3.690455	-1.291874	-1.516789
C	-1.232911	-1.334500	-0.642389
C	-2.535545	0.781335	-0.574855
C	-0.554548	-1.542638	-1.840469
C	-0.588459	-1.639865	0.549184
C	0.721383	-2.072497	-1.850811
C	0.687571	-2.185044	0.554558
C	-1.565528	2.525712	0.656129
C	1.347568	-2.416441	-0.651236
C	-0.417238	2.863176	-0.265751
C	-1.173063	2.709276	2.054277
C	0.706541	2.044734	-0.276486
C	-0.498034	3.970402	-1.096889
C	3.177687	-3.529368	0.401582
C	1.764673	2.365140	-1.113787
C	0.565130	4.270572	-1.936149
C	1.700755	3.477683	-1.943007
C	4.470224	-4.178890	-0.024713
C	3.520520	1.104392	-0.105551
C	4.314914	-0.018579	-0.303405
C	3.458297	1.714371	1.142020
C	5.050723	-0.529919	0.754759
C	4.185854	1.176715	2.195602
C	4.983553	0.056561	2.011868
H	-3.474329	-2.204779	-2.057088
H	-4.360331	-0.612003	-2.028154
H	-1.031768	-1.293979	-2.780937
H	-1.079132	-1.463268	1.497718
H	1.235768	-2.238454	-2.789413
H	1.146751	-2.422768	1.504453
H	-2.420175	3.181593	0.462528
H	0.759652	1.168956	0.360752
H	-1.384065	4.592027	-1.093097
H	3.368371	-2.757122	1.152834
H	2.507581	-4.270129	0.849900
H	0.510215	5.130905	-2.589935
H	2.533751	3.711622	-2.593905
H	4.298527	-4.983749	-0.740171
H	4.964858	-4.607209	0.847145
H	5.154791	-3.458630	-0.474303
H	4.363112	-0.477447	-1.283378
H	2.858953	2.600668	1.305607
H	5.677338	-1.397975	0.593674
H	4.130134	1.650983	3.167146
H	5.552381	-0.351512	2.837095

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	1.744933
Cl2	C9	1.755064
O3	C17	1.424106
O3	C12	1.332517
O4	C12	1.198406
O5	C23	1.422619
O5	C18	1.343193
O6	C28	1.366412
O6	C24	1.363779
N7	C20	1.148135
C8	C9	1.502771
C8	C11	1.492642
C8	C10	1.503896
C8	C12	1.500956
C9	C10	1.479735
C10	H35	1.082799
C10	H34	1.082603
C11	C14	1.388673
C11	C13	1.392442
C13	H36	1.083536
C13	C15	1.381614
C14	H37	1.082434
C14	C16	1.387624
C15	C18	1.396204
C15	H38	1.083101
C16	H39	1.081508
C16	C18	1.393944
C17	C20	1.463743
C17	H40	1.094570
C17	C19	1.510733
C19	C21	1.390267
C19	C22	1.386819
C21	H41	1.084380
C21	C24	1.386858
C22	C25	1.387363
C22	H42	1.082351
C23	H43	1.094122
C23	H44	1.094878
C23	C27	1.508064
C24	C26	1.389044
C25	H45	1.081954
C25	C26	1.385050
C26	H46	1.082718
C27	H47	1.090485
C27	H49	1.090659
C27	H48	1.090072
C28	C30	1.390101
C28	C29	1.389702
C29	H50	1.083157
C29	C31	1.386577
C30	C32	1.388686
C30	H51	1.082357
C31	H52	1.082643
C31	C33	1.388810
C32	C33	1.387381
C32	H53	1.082558
C33	H54	1.082168

Solvation input


CPCM Dielectric	-0.03487223Eh
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	-2279.55951963	Eh
Nuclear Repulsion	3783.19847387	Eh
Electronic Energy	-6062.75799350	Eh
One Electron Energy	-10649.07870971	Eh
Two Electron Energy	4586.32071621	Eh
Potential Energy	-4552.00646305	Eh
Kinetic Energy	2272.44694342	Eh
Virial Ratio	2.00312992
Dispersion correction	-0.035657043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.79024	-43.83151	0.95873
y	-5.70027	5.08988	-0.61039
z	-5.48402	4.50467	-0.97935
μ [Debye]			3.81343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55951963	Eh
Final Single Point Energy	-2279.59517667
CPCM Dielectric	-0.03487223	Eh
Nuclear Repulsion	3783.19847387	Eh
Dispersion correction	-0.035657043	Eh

Report data

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