Cycloprothrin_CONF27_water

Title:	Cycloprothrin_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454863
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_CONF27_water
Cl	-4.147337	-2.763718	0.521982
Cl	-5.331921	-0.132882	0.188068
O	-2.297337	1.208979	0.491541
O	-2.721515	1.541048	-1.680496
O	2.328639	-2.879613	0.110347
O	2.597266	0.630889	-0.048284
N	-1.715758	3.010782	3.188390
C	-2.777546	-0.686111	-0.775623
C	-4.098589	-1.256498	-0.354162
C	-3.731801	-1.254389	-1.789079
C	-1.477340	-1.362096	-0.489887
C	-2.628026	0.807386	-0.735879
C	-0.614882	-1.633169	-1.549463
C	-1.044379	-1.616743	0.804365
C	0.649048	-2.142198	-1.323989
C	0.219973	-2.136403	1.046368
C	-1.783394	2.532045	0.621347
C	1.079526	-2.393999	-0.020381
C	-0.395547	2.640071	0.032133
C	-1.757065	2.788124	2.060838
C	0.528792	1.637451	0.291080
C	-0.059756	3.721469	-0.768904
C	2.888670	-2.999079	1.415000
C	1.789536	1.702373	-0.283767
C	1.214158	3.786006	-1.315180
C	2.142461	2.780054	-1.089386
C	4.310720	-3.481640	1.275909
C	3.962349	0.722801	-0.151795
C	4.608428	-0.260259	-0.885924
C	4.681205	1.708252	0.512449
C	5.995324	-0.263320	-0.945720
C	6.066486	1.700362	0.433131
C	6.728161	0.716510	-0.290825
H	-3.465469	-2.204334	-2.234770
H	-4.261563	-0.577082	-2.447039
H	-0.931342	-1.433818	-2.565912
H	-1.687093	-1.403400	1.648507
H	1.313373	-2.341174	-2.155532
H	0.517299	-2.323819	2.068857
H	-2.453922	3.268188	0.166956
H	0.282102	0.794071	0.925055
H	-0.784737	4.499144	-0.970955
H	2.858396	-2.029936	1.922885
H	2.305896	-3.707240	2.012111
H	1.486032	4.622432	-1.944916
H	3.120254	2.841224	-1.548671
H	4.923425	-2.775330	0.714978
H	4.358661	-4.453295	0.783773
H	4.749828	-3.589607	2.267237
H	4.031272	-1.020150	-1.396817
H	4.172626	2.469120	1.091309
H	6.501089	-1.033884	-1.512434
H	6.630825	2.464803	0.950671
H	7.808785	0.712107	-0.340265

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	1.744052
Cl2	C9	1.754319
O3	C17	1.425304
O3	C12	1.333114
O4	C12	1.199709
O5	C18	1.346549
O5	C23	1.424790
O6	C24	1.362335
O6	C28	1.372084
N7	C20	1.150068
C8	C11	1.493029
C8	C10	1.503541
C8	C9	1.499375
C8	C12	1.501489
C9	C10	1.481055
C10	H35	1.082730
C10	H34	1.082575
C11	C14	1.388304
C11	C13	1.392844
C13	H36	1.083077
C13	C15	1.381111
C14	C16	1.388236
C14	H37	1.082207
C15	C18	1.395747
C15	H38	1.082766
C16	C18	1.393966
C16	H39	1.081208
C17	C20	1.462328
C17	H40	1.094525
C17	C19	1.511609
C19	C22	1.387025
C19	C21	1.388057
C21	H41	1.083545
C21	C24	1.387134
C22	H42	1.082220
C22	C25	1.387602
C23	C27	1.508124
C23	H43	1.094578
C23	H44	1.094376
C24	C26	1.391034
C25	H45	1.081708
C25	C26	1.387324
C26	H46	1.082018
C27	H47	1.090378
C27	H49	1.089589
C27	H48	1.090234
C28	C30	1.388916
C28	C29	1.386640
C29	C31	1.388188
C29	H50	1.082384
C30	C32	1.387572
C30	H51	1.082890
C31	H52	1.082004
C31	C33	1.387806
C32	H53	1.081987
C32	C33	1.389205
C33	H54	1.081763

Solvation input


CPCM Dielectric	-0.04074621Eh
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	-2279.54483761	Eh
Nuclear Repulsion	3753.38362096	Eh
Electronic Energy	-6032.92845857	Eh
One Electron Energy	-10589.80983337	Eh
Two Electron Energy	4556.88137479	Eh
Potential Energy	-4551.97697456	Eh
Kinetic Energy	2272.43213696	Eh
Virial Ratio	2.00312999
Dispersion correction	-0.035497771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.67807	-49.59833	2.07974
y	-3.19537	2.92609	-0.26928
z	-3.28217	2.07010	-1.21207
μ [Debye]			6.15669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54483761	Eh
Final Single Point Energy	-2279.58033538
CPCM Dielectric	-0.04074621	Eh
Nuclear Repulsion	3753.38362096	Eh
Dispersion correction	-0.035497771	Eh

Report data

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