Cycloprothrin_CONF21_octanol

Title:	Cycloprothrin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454833
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_CONF21_octanol
Cl	-4.187167	-2.815355	0.302924
Cl	-5.330110	-0.149055	0.134182
O	-2.227277	1.140546	0.581215
O	-2.704188	1.614762	-1.550954
O	2.306213	-2.953463	0.134564
O	2.666935	0.567241	-0.159934
N	-1.482566	2.762365	3.355600
C	-2.752170	-0.667053	-0.795000
C	-4.093955	-1.246067	-0.454382
C	-3.682690	-1.149719	-1.873286
C	-1.469794	-1.374387	-0.508349
C	-2.590347	0.820575	-0.661062
C	-0.560613	-1.570576	-1.544483
C	-1.091622	-1.723570	0.781045
C	0.691587	-2.099716	-1.300237
C	0.159182	-2.265215	1.040635
C	-1.680933	2.443112	0.771523
C	1.068090	-2.447497	-0.001576
C	-0.325894	2.562679	0.112729
C	-1.576664	2.603656	2.222172
C	0.614542	1.559684	0.310217
C	-0.042239	3.644890	-0.706377
C	2.812582	-3.280470	1.424769
C	1.836749	1.629302	-0.341546
C	1.191882	3.710235	-1.337247
C	2.132243	2.705010	-1.172980
C	3.279592	-2.071065	2.206496
C	4.024454	0.686794	-0.286401
C	4.681901	-0.319668	-0.978731
C	4.733967	1.716471	0.318677
C	6.066361	-0.293378	-1.066648
C	6.117118	1.736887	0.210570
C	6.788389	0.736103	-0.479084
H	-3.419999	-2.070650	-2.378536
H	-4.178603	-0.416797	-2.497708
H	-0.829741	-1.297675	-2.557830
H	-1.768746	-1.567510	1.610961
H	1.390012	-2.242475	-2.115471
H	0.406097	-2.523120	2.061258
H	-2.358964	3.218279	0.400490
H	0.408471	0.713388	0.955794
H	-0.778822	4.422600	-0.861970
H	2.078808	-3.862110	1.990579
H	3.656420	-3.942831	1.230828
H	1.420314	4.545118	-1.986385
H	3.076468	2.763459	-1.698471
H	3.676994	-2.402708	3.166902
H	2.478223	-1.360854	2.412003
H	4.079042	-1.546502	1.682814
H	4.114386	-1.121969	-1.433150
H	4.221225	2.491583	0.874522
H	6.579560	-1.081466	-1.602253
H	6.672108	2.538890	0.679988
H	7.867611	0.756476	-0.553387

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	1.744954
Cl2	C9	1.754401
O3	C17	1.425267
O3	C12	1.333212
O4	C12	1.198165
O5	C18	1.344427
O5	C23	1.424069
O6	C24	1.360208
O6	C28	1.368629
N7	C20	1.148348
C8	C11	1.492306
C8	C10	1.503840
C8	C9	1.500555
C8	C12	1.502386
C9	C10	1.480443
C10	H35	1.083055
C10	H34	1.082773
C11	C14	1.388337
C11	C13	1.392363
C13	H36	1.083410
C13	C15	1.381177
C14	C16	1.387543
C14	H37	1.082410
C15	C18	1.396147
C15	H38	1.082952
C16	C18	1.394828
C16	H39	1.081274
C17	C20	1.463226
C17	H40	1.094658
C17	C19	1.511435
C19	C21	1.389036
C19	C22	1.386570
C21	H41	1.084183
C21	C24	1.386878
C22	H42	1.082403
C22	C25	1.387560
C23	H44	1.090137
C23	C27	1.513888
C23	H43	1.094016
C24	C26	1.391311
C25	H45	1.081939
C25	C26	1.386268
C26	H46	1.082182
C27	H49	1.090197
C27	H47	1.091006
C27	H48	1.090333
C28	C30	1.389159
C28	C29	1.387272
C29	C31	1.387498
C29	H50	1.082708
C30	C32	1.387520
C30	H51	1.082897
C31	H52	1.082279
C31	C33	1.387943
C32	H53	1.082394
C32	C33	1.388451
C33	H54	1.081969

Solvation input


CPCM Dielectric	-0.03490326Eh
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	-2279.55716888	Eh
Nuclear Repulsion	3773.41066275	Eh
Electronic Energy	-6052.96783163	Eh
One Electron Energy	-10629.79281151	Eh
Two Electron Energy	4576.82497988	Eh
Potential Energy	-4552.00555166	Eh
Kinetic Energy	2272.44838278	Eh
Virial Ratio	2.00312825
Dispersion correction	-0.036438774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.23521	-47.30427	1.93094
y	-0.02815	-0.21576	-0.24391
z	-1.04349	-0.16779	-1.21128
μ [Debye]			5.82688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55716888	Eh
Final Single Point Energy	-2279.59360765
CPCM Dielectric	-0.03490326	Eh
Nuclear Repulsion	3773.41066275	Eh
Dispersion correction	-0.036438774	Eh

Report data

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