Cycloprothrin_CONF17_octanol

Title:	Cycloprothrin_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454829
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_CONF17_octanol
Cl	-3.577923	-3.096379	-0.327688
Cl	-4.993356	-0.575275	-0.479331
O	-1.685335	1.026436	0.673008
O	-2.748563	1.603438	-1.201283
O	2.535693	-3.140574	1.047727
O	2.658715	2.413912	-1.587817
N	-0.815045	2.387298	3.539397
C	-2.193429	-0.706692	-0.806235
C	-3.519804	-1.437427	-0.872460
C	-2.807317	-1.122384	-2.122703
C	-0.977608	-1.402819	-0.293479
C	-2.261974	0.761963	-0.500061
C	0.119207	-1.592329	-1.129058
C	-0.878542	-1.809228	1.030918
C	1.281340	-2.174584	-0.658420
C	0.279082	-2.396134	1.518764
C	-1.525805	2.390017	1.025200
C	1.372557	-2.582112	0.673058
C	-0.458550	3.087657	0.208666
C	-1.131733	2.368022	2.435929
C	0.625213	2.371351	-0.283965
C	-0.566417	4.454208	-0.003752
C	2.716917	-3.526405	2.404982
C	1.607045	3.045417	-0.997858
C	0.427827	5.112712	-0.711650
C	1.517216	4.416292	-1.206731
C	4.114347	-4.074726	2.550526
C	3.292765	1.341968	-1.024495
C	3.861614	0.438329	-1.912944
C	3.448900	1.178462	0.346793
C	4.599614	-0.629302	-1.425485
C	4.176899	0.094352	0.819199
C	4.757278	-0.810410	-0.058563
H	-2.337318	-1.942176	-2.650909
H	-3.219551	-0.350215	-2.759955
H	0.071281	-1.277330	-2.164524
H	-1.712133	-1.669595	1.707662
H	2.125808	-2.317202	-1.320671
H	0.309054	-2.700668	2.555884
H	-2.473486	2.934355	0.952483
H	0.702638	1.302220	-0.126034
H	-1.419952	5.000221	0.378121
H	2.573435	-2.664405	3.065109
H	1.978700	-4.285693	2.684003
H	0.353141	6.178337	-0.882810
H	2.291263	4.927159	-1.765186
H	4.274576	-4.941708	1.908855
H	4.273086	-4.390020	3.581922
H	4.867231	-3.322195	2.312973
H	3.736464	0.581261	-2.979084
H	3.023679	1.884539	1.048675
H	5.046997	-1.326393	-2.122309
H	4.296795	-0.033312	1.887552
H	5.331381	-1.646138	0.318778

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	1.747076
Cl2	C9	1.751917
O3	C17	1.417336
O3	C12	1.333623
O4	C12	1.198566
O5	C18	1.343556
O5	C23	1.422620
O6	C28	1.366900
O6	C24	1.361198
N7	C20	1.148174
C8	C9	1.515794
C8	C10	1.510876
C8	C11	1.491889
C8	C12	1.501795
C9	C10	1.473091
C10	H35	1.082715
C10	H34	1.082571
C11	C14	1.388888
C11	C13	1.391801
C13	H36	1.083379
C13	C15	1.382416
C14	C16	1.386559
C14	H37	1.082753
C15	H38	1.082609
C15	C18	1.395433
C16	H39	1.081322
C16	C18	1.394810
C17	C19	1.514088
C17	H40	1.095304
C17	C20	1.464900
C19	C22	1.387162
C19	C21	1.389360
C21	H41	1.083503
C21	C24	1.388525
C22	C25	1.386819
C22	H42	1.082811
C23	C27	1.508194
C23	H43	1.095171
C23	H44	1.095142
C24	C26	1.389603
C25	H45	1.081864
C25	C26	1.384512
C26	H46	1.082592
C27	H47	1.090446
C27	H49	1.090673
C27	H48	1.090131
C28	C30	1.389800
C28	C29	1.389062
C29	H50	1.082934
C29	C31	1.386397
C30	C32	1.388684
C30	H51	1.082588
C31	C33	1.387852
C31	H52	1.082428
C32	C33	1.387768
C32	H53	1.082613
C33	H54	1.081860

Solvation input


CPCM Dielectric	-0.03656015Eh
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	-2279.55912138	Eh
Nuclear Repulsion	3770.84236118	Eh
Electronic Energy	-6050.40148256	Eh
One Electron Energy	-10624.39659886	Eh
Two Electron Energy	4573.99511631	Eh
Potential Energy	-4551.99357247	Eh
Kinetic Energy	2272.43445109	Eh
Virial Ratio	2.00313526
Dispersion correction	-0.035117851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.70901	-42.69562	1.01340
y	-4.65206	4.21156	-0.44050
z	6.45391	-6.97478	-0.52087
μ [Debye]			3.10507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55912138	Eh
Final Single Point Energy	-2279.59423923
CPCM Dielectric	-0.03656015	Eh
Nuclear Repulsion	3770.84236118	Eh
Dispersion correction	-0.035117851	Eh

Report data

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