Cycloprothrin_CONF81_water

Title:	Cycloprothrin_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454872
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_CONF81_water
Cl	-0.657374	-2.067797	2.357292
Cl	-2.103839	0.446662	2.480696
O	-1.461292	0.950281	-0.627527
O	-3.648518	0.517905	-0.736532
O	0.995062	-4.388916	-3.190691
O	2.753946	3.153505	0.891280
N	-3.167273	3.685993	0.477138
C	-2.136067	-1.125871	0.168763
C	-1.922689	-1.093514	1.657716
C	-3.130726	-1.750800	1.107239
C	-1.273321	-1.973483	-0.705848
C	-2.532442	0.184169	-0.447211
C	-1.827299	-3.047738	-1.396378
C	0.080420	-1.704009	-0.866258
C	-1.049186	-3.837026	-2.220996
C	0.874572	-2.487866	-1.690416
C	-1.637410	2.274570	-1.111047
C	0.311334	-3.564910	-2.373857
C	-0.274272	2.918901	-1.153238
C	-2.510952	3.035887	-0.208312
C	0.588270	2.735512	-0.079174
C	0.095380	3.693965	-2.241027
C	2.390412	-4.174023	-3.381882
C	1.851491	3.304016	-0.124019
C	1.350308	4.289652	-2.250499
C	2.235787	4.089689	-1.204840
C	2.902122	-5.242366	-4.315148
C	2.707781	2.006992	1.655089
C	2.739168	0.749324	1.063844
C	2.672286	2.146891	3.032541
C	2.717702	-0.377715	1.871145
C	2.668224	1.008880	3.829890
C	2.681069	-0.253487	3.254712
H	-3.171478	-2.831838	1.145992
H	-4.084516	-1.259778	1.254109
H	-2.880008	-3.276601	-1.286085
H	0.541272	-0.878924	-0.337642
H	-1.489842	-4.672609	-2.749957
H	1.924486	-2.245972	-1.781720
H	-2.095684	2.273364	-2.104446
H	0.278401	2.151457	0.778820
H	-0.583710	3.830386	-3.072454
H	2.562669	-3.179700	-3.805578
H	2.913501	-4.222236	-2.421766
H	1.649951	4.899625	-3.091906
H	3.221488	4.536473	-1.224020
H	2.763252	-6.239511	-3.896976
H	3.969050	-5.095446	-4.479297
H	2.406718	-5.198868	-5.285308
H	2.775748	0.646605	-0.013766
H	2.649792	3.133525	3.477509
H	2.733162	-1.357861	1.412950
H	2.642922	1.115699	4.906340
H	2.665706	-1.136559	3.879139

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	1.743461
Cl2	C9	1.755635
O3	C12	1.329212
O3	C17	1.420757
O4	C12	1.200297
O5	C23	1.424688
O5	C18	1.346732
O6	C24	1.366715
O6	C28	1.378415
N7	C20	1.150320
C8	C11	1.492555
C8	C9	1.504513
C8	C10	1.503536
C8	C12	1.500914
C9	C10	1.481352
C10	H35	1.082769
C10	H34	1.082500
C11	C13	1.392030
C11	C14	1.389591
C13	C15	1.381459
C13	H36	1.082931
C14	C16	1.387208
C14	H37	1.082860
C15	C18	1.395861
C15	H38	1.082671
C16	H39	1.081281
C16	C18	1.394400
C17	H40	1.094010
C17	C19	1.508339
C17	C20	1.468880
C19	C22	1.385876
C19	C21	1.389685
C21	H41	1.083186
C21	C24	1.385978
C22	H42	1.082148
C22	C25	1.389164
C23	H43	1.094472
C23	C27	1.508042
C23	H44	1.094426
C24	C26	1.390374
C25	C26	1.384724
C25	H45	1.081582
C26	H46	1.082400
C27	H47	1.090161
C27	H48	1.089434
C27	H49	1.090196
C28	C29	1.390066
C28	C30	1.384993
C29	H50	1.083112
C29	C31	1.386511
C30	C32	1.389551
C30	H51	1.082566
C31	H52	1.082066
C31	C33	1.389616
C32	H53	1.082033
C32	C33	1.387287
C33	H54	1.081647

Solvation input


CPCM Dielectric	-0.04530163Eh
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	-2279.54542262	Eh
Nuclear Repulsion	3764.01227058	Eh
Electronic Energy	-6043.55769320	Eh
One Electron Energy	-10610.44011943	Eh
Two Electron Energy	4566.88242623	Eh
Potential Energy	-4551.97005950	Eh
Kinetic Energy	2272.42463688	Eh
Virial Ratio	2.00313356
Dispersion correction	-0.033560015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28722	-21.97182	2.31540
y	-15.64834	13.89900	-1.74934
z	-24.19537	22.36947	-1.82590
μ [Debye]			8.71476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54542262	Eh
Final Single Point Energy	-2279.57898264
CPCM Dielectric	-0.04530163	Eh
Nuclear Repulsion	3764.01227058	Eh
Dispersion correction	-0.033560015	Eh

Report data

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