Cycloprothrin_CONF19_octanol

Title:	Cycloprothrin_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454830
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_CONF19_octanol
Cl	-3.810016	-2.929897	0.236973
Cl	-5.166061	-0.383485	-0.114817
O	-2.298448	1.169599	0.460042
O	-2.532667	1.531591	-1.734587
O	2.591438	-2.734621	0.406089
O	2.769050	1.265955	0.730450
N	-2.119384	2.950390	3.228112
C	-2.506733	-0.718121	-0.890307
C	-3.811994	-1.393759	-0.589863
C	-3.336339	-1.318717	-1.990920
C	-1.193512	-1.315565	-0.505118
C	-2.473922	0.780171	-0.802872
C	-0.245618	-1.584030	-1.488719
C	-0.848642	-1.526873	0.823813
C	1.009228	-2.056378	-1.155331
C	0.406054	-2.003273	1.173654
C	-1.906495	2.526377	0.660235
C	1.351071	-2.268311	0.182111
C	-0.486480	2.751655	0.197679
C	-2.036674	2.749783	2.100569
C	0.518564	1.906701	0.655153
C	-0.202443	3.757662	-0.712857
C	2.980610	-3.137370	1.715727
C	1.815307	2.082890	0.200668
C	1.103376	3.926984	-1.152702
C	2.116888	3.096619	-0.703260
C	3.485743	-1.989802	2.562267
C	3.790666	0.789711	-0.046216
C	3.585585	0.329188	-1.340629
C	5.044851	0.716447	0.542712
C	4.652617	-0.219226	-2.038417
C	6.099622	0.156854	-0.163605
C	5.909718	-0.311752	-1.456393
H	-2.974381	-2.232918	-2.444318
H	-3.859186	-0.655273	-2.668936
H	-0.489171	-1.424760	-2.532322
H	-1.558639	-1.315929	1.613092
H	1.733888	-2.269089	-1.931280
H	0.626358	-2.150614	2.221913
H	-2.590525	3.216664	0.156230
H	0.308284	1.114988	1.364927
H	-0.991084	4.403106	-1.077733
H	2.163907	-3.670446	2.210992
H	3.781323	-3.861311	1.560846
H	1.335709	4.713827	-1.857937
H	3.131322	3.245643	-1.051217
H	3.767994	-2.370031	3.545247
H	2.737954	-1.210333	2.711962
H	4.370045	-1.534215	2.116788
H	2.608272	0.385844	-1.802681
H	5.188448	1.083263	1.551423
H	4.493164	-0.583874	-3.045127
H	7.075114	0.093395	0.301171
H	6.734157	-0.746960	-2.005663

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	1.744529
Cl2	C9	1.754942
O3	C17	1.426377
O3	C12	1.333191
O4	C12	1.198406
O5	C18	1.343920
O5	C23	1.424364
O6	C28	1.368838
O6	C24	1.362966
N7	C20	1.148232
C8	C9	1.500153
C8	C10	1.503433
C8	C11	1.493271
C8	C12	1.501200
C9	C10	1.481499
C10	H35	1.083159
C10	H34	1.082750
C11	C14	1.389116
C11	C13	1.392138
C13	H36	1.083417
C13	C15	1.381629
C14	C16	1.386942
C14	H37	1.082384
C15	H38	1.082809
C15	C18	1.396611
C16	H39	1.081245
C16	C18	1.395156
C17	C19	1.510348
C17	C20	1.463359
C17	H40	1.094721
C19	C21	1.390447
C19	C22	1.386291
C21	H41	1.083885
C21	C24	1.385331
C22	C25	1.388271
C22	H42	1.082445
C23	H44	1.090514
C23	C27	1.512846
C23	H43	1.093829
C24	C26	1.391288
C25	C26	1.385175
C25	H45	1.081877
C26	H46	1.082755
C27	H49	1.089955
C27	H47	1.091096
C27	H48	1.090490
C28	C30	1.387510
C28	C29	1.389117
C29	C31	1.387884
C29	H50	1.082517
C30	H51	1.082900
C30	C32	1.387289
C31	H52	1.082524
C31	C33	1.388386
C32	H53	1.082418
C32	C33	1.388148
C33	H54	1.082037

Solvation input


CPCM Dielectric	-0.03601300Eh
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	-2279.55712640	Eh
Nuclear Repulsion	3803.84291367	Eh
Electronic Energy	-6083.40004007	Eh
One Electron Energy	-10690.55364609	Eh
Two Electron Energy	4607.15360602	Eh
Potential Energy	-4552.00343545	Eh
Kinetic Energy	2272.44630905	Eh
Virial Ratio	2.00312915
Dispersion correction	-0.037222723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.43407	-45.60891	1.82517
y	-1.16288	0.58789	-0.57500
z	-0.98756	-0.47929	-1.46684
μ [Debye]			6.12857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.5571264	Eh
Final Single Point Energy	-2279.59434912
CPCM Dielectric	-0.036013	Eh
Nuclear Repulsion	3803.84291367	Eh
Dispersion correction	-0.037222723	Eh

Report data

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