Cycloprothrin_CONF2_octanol

Title:	Cycloprothrin_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454831
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_CONF2_octanol
Cl	-3.851784	-2.847862	0.456873
Cl	-5.220920	-0.309626	0.085137
O	-2.392710	1.234420	0.375912
O	-2.573299	1.489016	-1.840228
O	2.560393	-2.655001	0.095740
O	2.629759	1.107121	0.810984
N	-2.260213	3.147577	3.054656
C	-2.632640	-0.712309	-0.882439
C	-3.913957	-1.353999	-0.443400
C	-3.554565	-1.352474	-1.881977
C	-1.296679	-1.306879	-0.576975
C	-2.558888	0.787032	-0.869216
C	-0.447071	-1.665573	-1.620493
C	-0.830502	-1.417916	0.726672
C	0.833409	-2.119786	-1.370280
C	0.452920	-1.871782	0.993885
C	-1.960682	2.586060	0.521698
C	1.299829	-2.220199	-0.057423
C	-0.517002	2.736577	0.105685
C	-2.137058	2.887594	1.942987
C	0.433877	1.880199	0.646171
C	-0.158714	3.679881	-0.845312
C	3.117994	-2.724991	1.403438
C	1.751778	1.966204	0.224027
C	1.169145	3.774399	-1.236343
C	2.129860	2.925022	-0.710514
C	4.547920	-3.186951	1.276574
C	3.770819	0.716969	0.159185
C	3.742111	0.243747	-1.146600
C	4.954918	0.742012	0.880670
C	4.919197	-0.202502	-1.728674
C	6.124067	0.284407	0.288061
C	6.112595	-0.184757	-1.017906
H	-3.241157	-2.291824	-2.319915
H	-4.125904	-0.713780	-2.544556
H	-0.786488	-1.583714	-2.645964
H	-1.464261	-1.141434	1.559494
H	1.483646	-2.394492	-2.191575
H	0.774161	-1.940895	2.024038
H	-2.598828	3.271896	-0.044529
H	0.163809	1.143734	1.393439
H	-0.905934	4.333509	-1.276484
H	3.073505	-1.743270	1.886515
H	2.544542	-3.425007	2.020400
H	1.462779	4.515777	-1.967526
H	3.160024	3.018216	-1.028977
H	4.994002	-3.254397	2.269067
H	5.145783	-2.489464	0.688922
H	4.611106	-4.173640	0.815999
H	2.814564	0.215116	-1.704951
H	4.959192	1.111152	1.898715
H	4.898295	-0.573747	-2.745210
H	7.047233	0.300593	0.852976
H	7.025462	-0.539320	-1.478345

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	1.745275
Cl2	C9	1.754485
O3	C17	1.426476
O3	C12	1.333460
O4	C12	1.198271
O5	C18	1.342212
O5	C23	1.423338
O6	C24	1.361394
O6	C28	1.370795
N7	C20	1.148288
C8	C12	1.501212
C8	C11	1.493859
C8	C10	1.502941
C8	C9	1.498764
C9	C10	1.482791
C10	H35	1.083222
C10	H34	1.082771
C11	C14	1.388937
C11	C13	1.392632
C13	H36	1.083280
C13	C15	1.381501
C14	C16	1.387288
C14	H37	1.082444
C15	H38	1.082958
C15	C18	1.396862
C16	H39	1.081290
C16	C18	1.394237
C17	C19	1.509945
C17	C20	1.463589
C17	H40	1.094630
C19	C21	1.389129
C19	C22	1.386574
C21	H41	1.083387
C21	C24	1.386530
C22	C25	1.387461
C22	H42	1.082348
C23	C27	1.508042
C23	H43	1.095043
C23	H44	1.095222
C24	C26	1.391275
C25	C26	1.385969
C25	H45	1.081892
C26	H46	1.082285
C27	H48	1.090533
C27	H47	1.090220
C27	H49	1.090723
C28	C29	1.389186
C28	C30	1.386816
C29	H50	1.083014
C29	C31	1.386896
C30	H51	1.082912
C30	C32	1.388343
C31	C33	1.389138
C31	H52	1.082407
C32	C33	1.387731
C32	H53	1.082417
C33	H54	1.082148

Solvation input


CPCM Dielectric	-0.03520810Eh
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	-2279.55956783	Eh
Nuclear Repulsion	3798.28147145	Eh
Electronic Energy	-6077.84103928	Eh
One Electron Energy	-10679.27108666	Eh
Two Electron Energy	4601.43004737	Eh
Potential Energy	-4552.00318352	Eh
Kinetic Energy	2272.44361568	Eh
Virial Ratio	2.00313141
Dispersion correction	-0.037531289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.80331	-48.69945	2.10386
y	-3.61054	3.08458	-0.52596
z	-4.47490	2.97372	-1.50118
μ [Debye]			6.70400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55956783	Eh
Final Single Point Energy	-2279.59709912
CPCM Dielectric	-0.0352081	Eh
Nuclear Repulsion	3798.28147145	Eh
Dispersion correction	-0.037531289	Eh

Report data

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