Cycloprothrin_CONF9_octanol

Title:	Cycloprothrin_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454849
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_CONF9_octanol
Cl	-3.598127	-2.933837	0.510043
Cl	-5.079864	-0.450474	0.201724
O	-2.332871	1.209278	0.362847
O	-2.570714	1.439272	-1.851084
O	2.755998	-2.560691	-0.103407
O	2.704029	1.450805	0.887753
N	-2.340261	3.178599	3.011811
C	-2.522476	-0.754569	-0.879098
C	-3.757725	-1.443803	-0.384342
C	-3.461570	-1.432317	-1.837150
C	-1.154442	-1.297986	-0.625971
C	-2.506544	0.746488	-0.875376
C	-0.340045	-1.652639	-1.697942
C	-0.630330	-1.374209	0.658327
C	0.958884	-2.076906	-1.493071
C	0.671864	-1.797166	0.879496
C	-1.985825	2.586477	0.493089
C	1.480850	-2.152805	-0.199542
C	-0.549578	2.818983	0.089246
C	-2.188854	2.897233	1.908797
C	0.449797	2.042174	0.664378
C	-0.239726	3.761513	-0.878842
C	3.394119	-2.642582	1.166853
C	1.764028	2.215963	0.263590
C	1.085128	3.940425	-1.253448
C	2.092119	3.175924	-0.688225
C	3.057987	-3.919401	1.906720
C	3.749497	0.912858	0.186486
C	3.623429	0.462155	-1.121618
C	4.946951	0.766637	0.873691
C	4.710085	-0.144936	-1.734654
C	6.022055	0.151720	0.249459
C	5.910883	-0.305067	-1.056967
H	-3.133250	-2.360693	-2.287298
H	-4.084107	-0.816896	-2.475047
H	-0.722070	-1.593057	-2.709872
H	-1.236217	-1.101439	1.512874
H	1.581781	-2.346630	-2.336965
H	1.031808	-1.842870	1.897940
H	-2.658293	3.223425	-0.089787
H	0.219276	1.303895	1.423204
H	-1.022520	4.352752	-1.336169
H	4.461052	-2.612820	0.944939
H	3.170468	-1.758899	1.771240
H	1.337614	4.682454	-1.999016
H	3.120922	3.330045	-0.988101
H	2.003225	-3.989121	2.173775
H	3.635424	-3.961426	2.831210
H	3.318666	-4.795735	1.312094
H	2.689162	0.561001	-1.659611
H	5.030935	1.122785	1.893003
H	4.608509	-0.503827	-2.750851
H	6.952943	0.035525	0.789602
H	6.751847	-0.782954	-1.542094

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	1.745164
Cl2	C9	1.754488
O3	C17	1.426212
O3	C12	1.333242
O4	C12	1.198363
O5	C18	1.342243
O5	C23	1.423891
O6	C24	1.363322
O6	C28	1.369002
N7	C20	1.148360
C8	C12	1.501146
C8	C11	1.493617
C8	C10	1.503031
C8	C9	1.498555
C9	C10	1.482731
C10	H35	1.083147
C10	H34	1.082732
C11	C14	1.389217
C11	C13	1.392172
C13	H36	1.083280
C13	C15	1.381735
C14	C16	1.386909
C14	H37	1.082475
C15	H38	1.083009
C15	C18	1.396935
C16	H39	1.081146
C16	C18	1.394726
C17	C20	1.463564
C17	H40	1.094377
C17	C19	1.509952
C19	C22	1.386205
C19	C21	1.390309
C21	H41	1.083519
C21	C24	1.384932
C22	C25	1.388372
C22	H42	1.082348
C23	H43	1.090173
C23	C27	1.513491
C23	H44	1.093709
C24	C26	1.391086
C25	C26	1.384908
C25	H45	1.081771
C26	H46	1.082642
C27	H49	1.090640
C27	H47	1.090276
C27	H48	1.090817
C28	C29	1.389303
C28	C30	1.388354
C29	C31	1.387514
C29	H50	1.082618
C30	C32	1.386952
C30	H51	1.083001
C31	H52	1.082486
C31	C33	1.388098
C32	H53	1.082501
C32	C33	1.388439
C33	H54	1.082102

Solvation input


CPCM Dielectric	-0.03555805Eh
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	-2279.55753025	Eh
Nuclear Repulsion	3803.05611775	Eh
Electronic Energy	-6082.61364800	Eh
One Electron Energy	-10688.73713234	Eh
Two Electron Energy	4606.12348434	Eh
Potential Energy	-4552.00399982	Eh
Kinetic Energy	2272.44646957	Eh
Virial Ratio	2.00312925
Dispersion correction	-0.037340482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.37190	-44.42670	1.94520
y	-4.84289	4.27161	-0.57128
z	-3.91840	2.41026	-1.50813
μ [Debye]			6.42258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55753025	Eh
Final Single Point Energy	-2279.59487073
CPCM Dielectric	-0.03555805	Eh
Nuclear Repulsion	3803.05611775	Eh
Dispersion correction	-0.037340482	Eh

Report data

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