Cycloprothrin_CONF28_water

Title:	Cycloprothrin_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454864
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_CONF28_water
Cl	-2.884653	-3.120765	-1.086457
Cl	-4.111577	-0.608497	-1.825228
O	-1.645809	1.006926	0.638816
O	-1.794136	1.584559	-1.513167
O	2.081759	-3.146999	2.749744
O	3.077346	2.367676	-0.270003
N	-1.980310	2.346509	3.625694
C	-1.442988	-0.723128	-0.920135
C	-2.606089	-1.461299	-1.552091
C	-1.425624	-1.137536	-2.372938
C	-0.555062	-1.417497	0.057995
C	-1.655235	0.742227	-0.669132
C	0.792425	-1.597097	-0.239825
C	-1.021941	-1.839241	1.296172
C	1.652949	-2.176186	0.674365
C	-0.173375	-2.427100	2.222832
C	-1.654635	2.368959	1.033050
C	1.176747	-2.595992	1.916641
C	-0.366878	3.089292	0.688348
C	-1.840562	2.337275	2.484253
C	0.792245	2.374021	0.437183
C	-0.367826	4.477280	0.622907
C	1.656281	-3.588737	4.035354
C	1.935467	3.058542	0.050303
C	0.801871	5.146758	0.300732
C	1.957563	4.441432	-0.007460
C	2.851271	-4.167624	4.749431
C	2.991548	1.380230	-1.222827
C	2.059706	1.412974	-2.254804
C	3.915369	0.347803	-1.136321
C	2.061298	0.397133	-3.200519
C	3.910337	-0.654546	-2.095655
C	2.982070	-0.639260	-3.128303
H	-0.764774	-1.951677	-2.642169
H	-1.525912	-0.368353	-3.127960
H	1.181206	-1.281806	-1.200305
H	-2.064682	-1.711676	1.557600
H	2.699864	-2.305531	0.428673
H	-0.581487	-2.742531	3.172959
H	-2.508100	2.901925	0.600181
H	0.821430	1.293352	0.511504
H	-1.278037	5.030826	0.817446
H	1.240339	-2.749982	4.602314
H	0.870214	-4.343690	3.934028
H	0.807660	6.227164	0.254268
H	2.860698	4.960554	-0.300843
H	3.640253	-3.426539	4.878848
H	3.261698	-5.024754	4.215362
H	2.547553	-4.506774	5.739438
H	1.338848	2.216283	-2.335557
H	4.633871	0.331348	-0.326607
H	1.332748	0.423019	-4.000509
H	4.632085	-1.457719	-2.025051
H	2.974498	-1.427899	-3.868534

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	1.745921
Cl2	C9	1.751676
O3	C12	1.334497
O3	C17	1.417968
O4	C12	1.200505
O5	C23	1.424415
O5	C18	1.347856
O6	C24	1.372508
O6	C28	1.374876
N7	C20	1.150001
C8	C12	1.501771
C8	C11	1.492414
C8	C10	1.510851
C8	C9	1.515608
C9	C10	1.473808
C10	H35	1.082478
C10	H34	1.082605
C11	C13	1.391644
C11	C14	1.388858
C13	C15	1.382602
C13	H36	1.083089
C14	H37	1.082555
C14	C16	1.387206
C15	H38	1.083109
C15	C18	1.395082
C16	H39	1.081108
C16	C18	1.394671
C17	C20	1.463408
C17	C19	1.515261
C17	H40	1.095368
C19	C22	1.389530
C19	C21	1.385014
C21	H41	1.083615
C21	C24	1.387516
C22	H42	1.082932
C22	C25	1.385709
C23	H44	1.094588
C23	C27	1.507653
C23	H43	1.094514
C24	C26	1.384272
C25	H45	1.081420
C25	C26	1.388557
C26	H46	1.082226
C27	H47	1.090160
C27	H48	1.090116
C27	H49	1.089670
C28	C30	1.388104
C28	C29	1.390819
C29	C31	1.387917
C29	H50	1.082341
C30	C32	1.387462
C30	H51	1.082660
C31	C33	1.388217
C31	H52	1.082330
C32	C33	1.388623
C32	H53	1.082124
C33	H54	1.081643

Solvation input


CPCM Dielectric	-0.04131704Eh
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	-2279.54451749	Eh
Nuclear Repulsion	3792.47815318	Eh
Electronic Energy	-6072.02267066	Eh
One Electron Energy	-10667.28088707	Eh
Two Electron Energy	4595.25821641	Eh
Potential Energy	-4551.95367151	Eh
Kinetic Energy	2272.40915402	Eh
Virial Ratio	2.00314000
Dispersion correction	-0.035659551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.93187	-33.17078	0.76109
y	-4.45168	4.14093	-0.31075
z	13.97029	-14.72509	-0.75480
μ [Debye]			2.83674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54451749	Eh
Final Single Point Energy	-2279.58017704
CPCM Dielectric	-0.04131704	Eh
Nuclear Repulsion	3792.47815318	Eh
Dispersion correction	-0.035659551	Eh

Report data

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