Cycloprothrin_CONF8_octanol

Title:	Cycloprothrin_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454847
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_CONF8_octanol
Cl	-3.610823	-2.967505	0.384287
Cl	-5.081427	-0.493536	-0.030115
O	-2.315356	1.193125	0.403781
O	-2.502185	1.452664	-1.810209
O	2.800179	-2.429722	0.369455
O	2.709951	1.417731	0.740284
N	-2.311525	3.086556	3.099717
C	-2.432701	-0.756799	-0.868543
C	-3.700942	-1.467731	-0.502916
C	-3.268098	-1.432149	-1.919857
C	-1.087891	-1.287411	-0.494571
C	-2.447076	0.744649	-0.844877
C	-0.163544	-1.587306	-1.491299
C	-0.691245	-1.398355	0.832068
C	1.121524	-1.981559	-1.172655
C	0.595680	-1.792103	1.167511
C	-1.989284	2.571886	0.559469
C	1.520387	-2.076892	0.162511
C	-0.562216	2.844079	0.144439
C	-2.183525	2.847086	1.983903
C	0.448421	2.010561	0.609717
C	-0.270233	3.890257	-0.716654
C	3.309360	-2.549195	1.693524
C	1.754383	2.232871	0.207926
C	1.047154	4.111560	-1.096974
C	2.064972	3.289747	-0.641221
C	2.934128	-3.858533	2.355001
C	3.689032	0.867879	-0.038895
C	3.511764	0.564953	-1.383368
C	4.877798	0.552144	0.606648
C	4.540227	-0.061825	-2.074333
C	5.891630	-0.080853	-0.095664
C	5.730089	-0.389108	-1.439865
H	-2.886185	-2.349918	-2.348933
H	-3.835127	-0.815340	-2.606410
H	-0.446723	-1.504878	-2.533689
H	-1.385344	-1.170413	1.630888
H	1.831263	-2.207648	-1.958493
H	0.854505	-1.862707	2.214872
H	-2.681681	3.210715	0.001808
H	0.235870	1.191090	1.285441
H	-1.061034	4.529250	-1.088399
H	4.391875	-2.491350	1.580480
H	3.007534	-1.692276	2.303024
H	1.284600	4.932324	-1.760614
H	3.088622	3.475277	-0.941916
H	3.416521	-3.916913	3.331688
H	3.277545	-4.708338	1.763924
H	1.860498	-3.964313	2.512567
H	2.585290	0.795533	-1.893194
H	4.999731	0.791630	1.655749
H	4.401042	-0.300471	-3.121056
H	6.814786	-0.327817	0.412929
H	6.524578	-0.878159	-1.987919

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	1.744870
Cl2	C9	1.754519
O3	C17	1.425322
O3	C12	1.333277
O4	C12	1.198411
O5	C18	1.343571
O5	C23	1.423621
O6	C28	1.366769
O6	C24	1.364173
N7	C20	1.148377
C8	C9	1.499181
C8	C10	1.503079
C8	C11	1.493291
C8	C12	1.501703
C9	C10	1.482006
C10	H35	1.083204
C10	H34	1.082711
C11	C14	1.389103
C11	C13	1.392056
C13	C15	1.381437
C13	H36	1.083310
C14	C16	1.386988
C14	H37	1.082518
C15	H38	1.082768
C15	C18	1.396728
C16	H39	1.081175
C16	C18	1.395067
C17	C19	1.510914
C17	C20	1.463720
C17	H40	1.094761
C19	C21	1.390188
C19	C22	1.386082
C21	H41	1.083196
C21	C24	1.384339
C22	H42	1.082531
C22	C25	1.388930
C23	H43	1.089937
C23	C27	1.514172
C23	H44	1.094029
C24	C26	1.390864
C25	C26	1.385295
C25	H45	1.081874
C26	H46	1.082912
C27	H48	1.090631
C27	H49	1.090274
C27	H47	1.090884
C28	C30	1.389093
C28	C29	1.389531
C29	C31	1.388531
C29	H50	1.082333
C30	C32	1.386284
C30	H51	1.082975
C31	H52	1.082568
C31	C33	1.387601
C32	C33	1.388522
C32	H53	1.082532
C33	H54	1.082011

Solvation input


CPCM Dielectric	-0.03640598Eh
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	-2279.55759375	Eh
Nuclear Repulsion	3809.99958186	Eh
Electronic Energy	-6089.55717561	Eh
One Electron Energy	-10702.79107570	Eh
Two Electron Energy	4613.23390009	Eh
Potential Energy	-4551.99676810	Eh
Kinetic Energy	2272.43917435	Eh
Virial Ratio	2.00313250
Dispersion correction	-0.037367522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.76163	-43.95471	1.80692
y	-4.25634	3.78189	-0.47445
z	-1.77657	0.36647	-1.41010
μ [Debye]			5.94935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55759375	Eh
Final Single Point Energy	-2279.59496127
CPCM Dielectric	-0.03640598	Eh
Nuclear Repulsion	3809.99958186	Eh
Dispersion correction	-0.037367522	Eh

Report data

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