Cycloprothrin_CONF6_water

Title:	Cycloprothrin_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454870
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_CONF6_water
Cl	-3.619631	-2.984160	0.292627
Cl	-4.987485	-0.426666	0.257436
O	-1.859639	1.116929	0.635560
O	-2.782512	1.615044	-1.336342
O	2.630296	-3.123358	0.018139
O	2.748904	1.986659	-1.429726
N	-0.798830	2.653887	3.350210
C	-2.388777	-0.683603	-0.746399
C	-3.677568	-1.386934	-0.405667
C	-3.304128	-1.203135	-1.823190
C	-1.065570	-1.328024	-0.499380
C	-2.389632	0.803052	-0.545395
C	-0.193955	-1.540542	-1.564031
C	-0.651724	-1.680318	0.778603
C	1.044727	-2.121046	-1.363617
C	0.584090	-2.272363	0.995531
C	-1.579091	2.493317	0.862153
C	1.435057	-2.514249	-0.082271
C	-0.486153	3.007656	-0.045988
C	-1.150371	2.564531	2.259072
C	0.638923	2.224139	-0.275093
C	-0.623203	4.252723	-0.639357
C	3.067437	-3.584188	1.293404
C	1.638387	2.712981	-1.103470
C	0.384416	4.723888	-1.468480
C	1.517475	3.962221	-1.700051
C	4.392506	-4.280386	1.112465
C	3.383015	1.179446	-0.520003
C	4.080727	0.101172	-1.048669
C	3.408223	1.439676	0.844386
C	4.815009	-0.717302	-0.204484
C	4.131016	0.597532	1.678702
C	4.838650	-0.479409	1.163467
H	-2.976602	-2.079119	-2.367957
H	-3.870818	-0.491489	-2.409588
H	-0.488435	-1.258680	-2.567531
H	-1.299348	-1.509807	1.628849
H	1.709394	-2.290490	-2.201430
H	0.858241	-2.546885	2.004679
H	-2.481306	3.103828	0.757361
H	0.731454	1.245549	0.181850
H	-1.510527	4.846342	-0.461302
H	3.166559	-2.741246	1.984350
H	2.330335	-4.275014	1.714411
H	0.286569	5.691762	-1.941151
H	2.303628	4.326936	-2.348649
H	4.740285	-4.644645	2.078707
H	5.153972	-3.607948	0.716253
H	4.306159	-5.138101	0.445139
H	4.057397	-0.085925	-2.114835
H	2.882829	2.286911	1.265237
H	5.366295	-1.549970	-0.620898
H	4.145347	0.798431	2.741886
H	5.404827	-1.126042	1.820771

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	1.744162
Cl2	C9	1.754338
O3	C12	1.331941
O3	C17	1.422848
O4	C12	1.199701
O5	C18	1.345248
O5	C23	1.424696
O6	C28	1.371600
O6	C24	1.366468
N7	C20	1.149847
C8	C12	1.500182
C8	C11	1.492372
C8	C10	1.505742
C8	C9	1.507234
C9	C10	1.477366
C10	H35	1.082331
C10	H34	1.082309
C11	C14	1.388748
C11	C13	1.392249
C13	H36	1.083133
C13	C15	1.382564
C14	H37	1.082317
C14	C16	1.387376
C15	H38	1.082785
C15	C18	1.395999
C16	H39	1.081157
C16	C18	1.394385
C17	C19	1.511217
C17	C20	1.462961
C17	H40	1.094393
C19	C22	1.386024
C19	C21	1.390030
C21	H41	1.083973
C21	C24	1.387120
C22	H42	1.082327
C22	C25	1.387349
C23	C27	1.507726
C23	H43	1.094433
C23	H44	1.094444
C24	C26	1.389651
C25	H45	1.081560
C25	C26	1.384769
C26	H46	1.082466
C27	H48	1.090407
C27	H47	1.089614
C27	H49	1.090163
C28	C30	1.389213
C28	C29	1.388872
C29	C31	1.386260
C29	H50	1.082709
C30	C32	1.388423
C30	H51	1.082110
C31	C33	1.388684
C31	H52	1.081967
C32	H53	1.082093
C32	C33	1.387809
C33	H54	1.082007

Solvation input


CPCM Dielectric	-0.04192192Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.54547966	Eh
Nuclear Repulsion	3795.50475132	Eh
Electronic Energy	-6075.05023099	Eh
One Electron Energy	-10673.93461133	Eh
Two Electron Energy	4598.88438035	Eh
Potential Energy	-4551.98284367	Eh
Kinetic Energy	2272.43736401	Eh
Virial Ratio	2.00312797
Dispersion correction	-0.036307269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.47130	-43.56055	0.91074
y	-5.95743	5.36485	-0.59258
z	-0.33404	-0.36181	-0.69585
μ [Debye]			3.27962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54547966	Eh
Final Single Point Energy	-2279.58178693
CPCM Dielectric	-0.04192192	Eh
Nuclear Repulsion	3795.50475132	Eh
Dispersion correction	-0.036307269	Eh

Report data

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