Cycloprothrin_CONF81_octanol

Title:	Cycloprothrin_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454848
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_octanol
Cl	-0.737617	-2.130942	2.356152
Cl	-2.176189	0.389839	2.496500
O	-1.467300	0.955186	-0.575065
O	-3.644210	0.511216	-0.787541
O	0.981923	-4.393325	-3.198607
O	2.769628	3.175385	0.892396
N	-3.172713	3.703751	0.473454
C	-2.165176	-1.140146	0.154726
C	-1.982472	-1.135125	1.648120
C	-3.183193	-1.774851	1.061549
C	-1.297506	-1.983337	-0.720212
C	-2.542205	0.180395	-0.451988
C	-1.846608	-3.056216	-1.417327
C	0.056241	-1.712963	-0.876394
C	-1.064927	-3.843732	-2.239778
C	0.854281	-2.494534	-1.699227
C	-1.632134	2.269942	-1.083699
C	0.296649	-3.572156	-2.386738
C	-0.267292	2.911829	-1.131221
C	-2.515125	3.048486	-0.203075
C	0.603205	2.735382	-0.062145
C	0.093816	3.685020	-2.223614
C	2.376465	-4.183240	-3.387116
C	1.863295	3.312362	-0.114997
C	1.345896	4.285863	-2.243345
C	2.237408	4.095360	-1.201521
C	2.886981	-5.257156	-4.314775
C	2.743886	2.038846	1.662592
C	2.828541	0.778978	1.081427
C	2.675565	2.185367	3.038342
C	2.828624	-0.343068	1.895972
C	2.691785	1.053307	3.843394
C	2.758606	-0.211450	3.277465
H	-3.230811	-2.856444	1.081619
H	-4.138182	-1.282231	1.197488
H	-2.900117	-3.286048	-1.315027
H	0.514681	-0.888086	-0.345796
H	-1.503554	-4.678633	-2.772188
H	1.904151	-2.249905	-1.786214
H	-2.081142	2.251841	-2.081564
H	0.302091	2.151953	0.799436
H	-0.590172	3.817644	-3.052087
H	2.554034	-3.191204	-3.815394
H	2.899309	-4.229517	-2.426094
H	1.638083	4.893509	-3.089496
H	3.221155	4.546926	-1.227238
H	2.745418	-6.252504	-3.892258
H	3.954970	-5.114140	-4.479331
H	2.392436	-5.217967	-5.285982
H	2.893715	0.672044	0.005328
H	2.612253	3.173949	3.475672
H	2.888785	-1.325701	1.445945
H	2.640573	1.165667	4.918666
H	2.759709	-1.090867	3.907815

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	1.744312
Cl2	C9	1.755788
O3	C12	1.330740
O3	C17	1.419317
O4	C12	1.198521
O5	C23	1.422821
O5	C18	1.342777
O6	C24	1.362000
O6	C28	1.373166
N7	C20	1.148689
C8	C11	1.493097
C8	C9	1.504537
C8	C10	1.503841
C8	C12	1.501360
C9	C10	1.481569
C10	H35	1.083124
C10	H34	1.082827
C11	C13	1.392319
C11	C14	1.389290
C13	C15	1.381171
C13	H36	1.083129
C14	C16	1.387363
C14	H37	1.082647
C15	C18	1.396152
C15	H38	1.083011
C16	H39	1.081498
C16	C18	1.394595
C17	H40	1.094381
C17	C19	1.508997
C17	C20	1.470137
C19	C22	1.386198
C19	C21	1.389900
C21	H41	1.083227
C21	C24	1.386912
C22	H42	1.082495
C22	C25	1.388923
C23	H43	1.095029
C23	C27	1.508136
C23	H44	1.095021
C24	C26	1.390533
C25	C26	1.384371
C25	H45	1.081933
C26	H46	1.082743
C27	H47	1.090540
C27	H48	1.090015
C27	H49	1.090575
C28	C29	1.390031
C28	C30	1.385216
C29	H50	1.083361
C29	C31	1.386532
C30	C32	1.389220
C30	H51	1.082848
C31	H52	1.082456
C31	C33	1.389514
C32	H53	1.082339
C32	C33	1.387210
C33	H54	1.081997

Solvation input


CPCM Dielectric	-0.03842599Eh
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	-2279.55993765	Eh
Nuclear Repulsion	3748.82527991	Eh
Electronic Energy	-6028.38521755	Eh
One Electron Energy	-10580.03786577	Eh
Two Electron Energy	4551.65264821	Eh
Potential Energy	-4551.99698955	Eh
Kinetic Energy	2272.43705191	Eh
Virial Ratio	2.00313447
Dispersion correction	-0.032929524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.73118	-22.45987	2.27131
y	-15.36558	13.65308	-1.71250
z	-24.28053	22.54363	-1.73690
μ [Debye]			8.47160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55993765	Eh
Final Single Point Energy	-2279.59286717
CPCM Dielectric	-0.03842599	Eh
Nuclear Repulsion	3748.82527991	Eh
Dispersion correction	-0.032929524	Eh

Report data

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