Cycloprothrin_CONF27_octanol

Title:	Cycloprothrin_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454838
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_octanol
Cl	-4.164923	-2.761532	0.488854
Cl	-5.332652	-0.117497	0.195773
O	-2.295117	1.207067	0.499158
O	-2.702076	1.554086	-1.672186
O	2.320396	-2.863173	0.122038
O	2.611574	0.601690	-0.021759
N	-1.705411	3.003222	3.202313
C	-2.782875	-0.677870	-0.782460
C	-4.108309	-1.241002	-0.364961
C	-3.744208	-1.225139	-1.800440
C	-1.488536	-1.364832	-0.497040
C	-2.619934	0.815090	-0.733063
C	-0.628620	-1.657732	-1.552824
C	-1.054297	-1.603483	0.800110
C	0.633829	-2.167338	-1.320590
C	0.209647	-2.119954	1.049304
C	-1.767391	2.523386	0.636277
C	1.069649	-2.393065	-0.013559
C	-0.379404	2.618364	0.044408
C	-1.741890	2.774453	2.077861
C	0.541603	1.614483	0.312310
C	-0.042924	3.685397	-0.775183
C	2.872668	-3.004296	1.425969
C	1.798633	1.663738	-0.272132
C	1.225809	3.732785	-1.334653
C	2.148618	2.724547	-1.101333
C	4.292824	-3.492164	1.284969
C	3.972292	0.714631	-0.135181
C	4.633568	-0.237181	-0.896068
C	4.675735	1.704175	0.539467
C	6.019171	-0.200394	-0.976865
C	6.058651	1.737234	0.438479
C	6.735200	0.787890	-0.316971
H	-3.493435	-2.172185	-2.261266
H	-4.266439	-0.531737	-2.447991
H	-0.943806	-1.473449	-2.572863
H	-1.695358	-1.375246	1.641999
H	1.295552	-2.383040	-2.150415
H	0.508140	-2.287466	2.075191
H	-2.429807	3.268008	0.183243
H	0.295006	0.781958	0.960626
H	-0.763760	4.465426	-0.983815
H	2.847107	-2.043747	1.950991
H	2.283808	-3.718782	2.010372
H	1.497671	4.556472	-1.981379
H	3.121731	2.770221	-1.572676
H	4.912082	-2.780546	0.737712
H	4.337964	-4.456184	0.776882
H	4.729673	-3.618359	2.275713
H	4.071141	-1.004005	-1.412942
H	4.154712	2.438761	1.141421
H	6.536864	-0.946274	-1.566108
H	6.609455	2.507972	0.961574
H	7.814575	0.817047	-0.386941

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	1.744768
Cl2	C9	1.753768
O3	C17	1.424778
O3	C12	1.333237
O4	C12	1.197837
O5	C18	1.343040
O5	C23	1.423080
O6	C24	1.360700
O6	C28	1.370100
N7	C20	1.148067
C8	C11	1.492881
C8	C10	1.503312
C8	C9	1.499399
C8	C12	1.502637
C9	C10	1.481020
C10	H35	1.082984
C10	H34	1.082656
C11	C14	1.388566
C11	C13	1.392812
C13	H36	1.083412
C13	C15	1.381090
C14	C16	1.387946
C14	H37	1.082510
C15	C18	1.396145
C15	H38	1.083058
C16	C18	1.394228
C16	H39	1.081482
C17	C20	1.463506
C17	H40	1.094759
C17	C19	1.511899
C19	C22	1.386906
C19	C21	1.388453
C21	H41	1.083615
C21	C24	1.387128
C22	H42	1.082394
C22	C25	1.387421
C23	C27	1.508224
C23	H43	1.094968
C23	H44	1.094885
C24	C26	1.391179
C25	H45	1.081954
C25	C26	1.386564
C26	H46	1.082220
C27	H47	1.090583
C27	H49	1.090108
C27	H48	1.090653
C28	C30	1.388949
C28	C29	1.386427
C29	C31	1.388444
C29	H50	1.082359
C30	C32	1.386992
C30	H51	1.083250
C31	H52	1.082382
C31	C33	1.387394
C32	H53	1.082151
C32	C33	1.389128
C33	H54	1.082033

Solvation input


CPCM Dielectric	-0.03466100Eh
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	-2279.55921699	Eh
Nuclear Repulsion	3754.72566893	Eh
Electronic Energy	-6034.28488592	Eh
One Electron Energy	-10592.35197278	Eh
Two Electron Energy	4558.06708685	Eh
Potential Energy	-4552.01196175	Eh
Kinetic Energy	2272.45274475	Eh
Virial Ratio	2.00312723
Dispersion correction	-0.035498464	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.64354	-49.57234	2.07120
y	-3.18391	2.87865	-0.30526
z	-3.30870	2.07553	-1.23318
μ [Debye]			6.17599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55921699	Eh
Final Single Point Energy	-2279.59471546
CPCM Dielectric	-0.034661	Eh
Nuclear Repulsion	3754.72566893	Eh
Dispersion correction	-0.035498464	Eh

Report data

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