Cycloprothrin_CONF1_octanol

Title:	Cycloprothrin_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454824
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_CONF1_octanol
Cl	-3.743614	-2.895479	0.472599
Cl	-5.180037	-0.399578	0.071114
O	-2.376434	1.237991	0.384074
O	-2.602446	1.466474	-1.830314
O	2.632284	-2.594034	0.236439
O	2.646264	1.273777	0.819166
N	-2.306665	3.195622	3.035674
C	-2.567169	-0.727492	-0.854985
C	-3.835423	-1.407234	-0.433880
C	-3.452145	-1.401692	-1.865681
C	-1.221400	-1.282468	-0.521130
C	-2.545281	0.773689	-0.854240
C	-0.339502	-1.614570	-1.546475
C	-0.784373	-1.391932	0.792448
C	0.941151	-2.051150	-1.268401
C	0.499094	-1.827802	1.087744
C	-1.990989	2.605535	0.511218
C	1.374332	-2.161523	0.054919
C	-0.551607	2.797884	0.096491
C	-2.180440	2.922199	1.927403
C	0.421756	1.962770	0.632059
C	-0.214574	3.762185	-0.840570
C	3.137426	-2.717571	1.560759
C	1.738703	2.097567	0.224047
C	1.112958	3.901045	-1.222848
C	2.095142	3.076864	-0.697910
C	4.538286	-3.269156	1.478791
C	3.716649	0.777853	0.126329
C	3.627365	0.371392	-1.199454
C	4.899584	0.626067	0.836411
C	4.739092	-0.192029	-1.809065
C	6.000497	0.055335	0.214696
C	5.927689	-0.352905	-1.110007
H	-3.102530	-2.333191	-2.292860
H	-4.031257	-0.784577	-2.541746
H	-0.655117	-1.528573	-2.579176
H	-1.442882	-1.131974	1.611311
H	1.616489	-2.308477	-2.074831
H	0.795815	-1.898623	2.124979
H	-2.650479	3.261373	-0.065853
H	0.170303	1.207989	1.367319
H	-0.977254	4.400235	-1.268131
H	3.133818	-1.741057	2.056896
H	2.501435	-3.390007	2.146297
H	1.388167	4.659523	-1.943623
H	3.125548	3.203978	-1.004752
H	4.949598	-3.356841	2.484606
H	5.196046	-2.615556	0.905318
H	4.551847	-4.261240	1.025973
H	2.703446	0.477283	-1.753769
H	4.952589	0.945363	1.869859
H	4.668575	-0.513037	-2.840391
H	6.920238	-0.066592	0.772325
H	6.788717	-0.796398	-1.592471

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	1.744995
Cl2	C9	1.754530
O3	C17	1.426503
O3	C12	1.333232
O4	C12	1.198307
O5	C18	1.342557
O5	C23	1.422763
O6	C24	1.362521
O6	C28	1.368096
N7	C20	1.148459
C8	C12	1.501341
C8	C11	1.493503
C8	C10	1.503075
C8	C9	1.499282
C9	C10	1.482224
C10	H35	1.083174
C10	H34	1.082776
C11	C14	1.388691
C11	C13	1.392612
C13	H36	1.083273
C13	C15	1.381303
C14	C16	1.387253
C14	H37	1.082473
C15	H38	1.082879
C15	C18	1.396783
C16	H39	1.081164
C16	C18	1.394324
C17	C19	1.510237
C17	C20	1.463471
C17	H40	1.094560
C19	C21	1.389850
C19	C22	1.386200
C21	H41	1.083296
C21	C24	1.385277
C22	C25	1.388438
C22	H42	1.082403
C23	C27	1.507771
C23	H43	1.095329
C23	H44	1.095221
C24	C26	1.391430
C25	C26	1.385467
C25	H45	1.081917
C26	H46	1.082611
C27	H48	1.090281
C27	H47	1.090197
C27	H49	1.090623
C28	C29	1.389562
C28	C30	1.388017
C29	C31	1.387446
C29	H50	1.082638
C30	C32	1.387182
C30	H51	1.082947
C31	H52	1.082429
C31	C33	1.388282
C32	H53	1.082469
C32	C33	1.388092
C33	H54	1.082047

Solvation input


CPCM Dielectric	-0.03560480Eh
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	-2279.55965253	Eh
Nuclear Repulsion	3801.16982162	Eh
Electronic Energy	-6080.72947415	Eh
One Electron Energy	-10685.06242328	Eh
Two Electron Energy	4604.33294913	Eh
Potential Energy	-4552.00613739	Eh
Kinetic Energy	2272.44648487	Eh
Virial Ratio	2.00313018
Dispersion correction	-0.037486337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.12006	-48.13765	1.98241
y	-3.77465	3.21911	-0.55554
z	-3.93710	2.45285	-1.48425
μ [Debye]			6.45115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55965253	Eh
Final Single Point Energy	-2279.59713886
CPCM Dielectric	-0.0356048	Eh
Nuclear Repulsion	3801.16982162	Eh
Dispersion correction	-0.037486337	Eh

Report data

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