Cycloprothrin_CONF35_water

Title:	Cycloprothrin_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454867
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_CONF35_water
Cl	-4.018357	-2.581700	1.007573
Cl	-5.337957	-0.166303	0.072952
O	-2.432312	1.341160	0.011424
O	-2.684611	1.100359	-2.208838
O	2.467130	-2.356947	0.605299
O	2.583652	0.850274	-1.279183
N	-2.989601	4.267562	1.455180
C	-2.766045	-0.820341	-0.772927
C	-4.053603	-1.328348	-0.204828
C	-3.692761	-1.660074	-1.604010
C	-1.429623	-1.323979	-0.337763
C	-2.659236	0.640183	-1.101430
C	-0.546030	-1.820393	-1.293328
C	-0.985251	-1.179889	0.970817
C	0.747441	-2.165170	-0.952018
C	0.307704	-1.530778	1.330223
C	-1.724266	2.582401	-0.085374
C	1.187727	-2.016614	0.364256
C	-0.299854	2.315304	0.329917
C	-2.423123	3.525007	0.784689
C	0.560422	1.813050	-0.638204
C	0.117021	2.426658	1.649976
C	2.994073	-2.195899	1.919745
C	1.835748	1.399201	-0.280358
C	1.401251	2.028143	1.989063
C	2.264704	1.504904	1.038551
C	4.443510	-2.611274	1.894046
C	3.952835	0.782982	-1.174581
C	4.716095	1.909598	-0.896688
C	4.553259	-0.441031	-1.425104
C	6.097790	1.795204	-0.854384
C	5.938144	-0.538136	-1.392262
C	6.714057	0.574362	-1.099203
H	-3.388200	-2.677960	-1.811378
H	-4.255074	-1.184627	-2.397857
H	-0.870116	-1.931575	-2.320787
H	-1.644919	-0.784942	1.732151
H	1.428068	-2.543765	-1.704476
H	0.613773	-1.403675	2.359218
H	-1.766168	2.983321	-1.101969
H	0.239407	1.724383	-1.669929
H	-0.544644	2.811456	2.415625
H	2.900074	-1.152898	2.237385
H	2.431217	-2.812055	2.627818
H	1.734379	2.109814	3.014962
H	3.252953	1.180665	1.336375
H	4.864491	-2.505851	2.893707
H	5.028525	-1.986159	1.218097
H	4.558101	-3.652879	1.592779
H	4.243031	2.866868	-0.716213
H	3.945626	-1.306422	-1.655639
H	6.694701	2.670468	-0.634612
H	6.408003	-1.492652	-1.590268
H	7.792362	0.493122	-1.067452

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	1.744147
Cl2	C9	1.754159
O3	C17	1.432263
O3	C12	1.334656
O4	C12	1.199483
O5	C18	1.345660
O5	C23	1.425263
O6	C28	1.374821
O6	C24	1.363207
N7	C20	1.149715
C8	C9	1.496200
C8	C11	1.492998
C8	C10	1.501550
C8	C12	1.500817
C9	C10	1.482552
C10	H35	1.082792
C10	H34	1.082521
C11	C14	1.389464
C11	C13	1.392935
C13	H36	1.083081
C13	C15	1.381460
C14	H37	1.082023
C14	C16	1.387094
C15	C18	1.395886
C15	H38	1.082950
C16	C18	1.394120
C16	H39	1.081048
C17	H40	1.093599
C17	C20	1.460793
C17	C19	1.507567
C19	C22	1.388791
C19	C21	1.389098
C21	H41	1.084144
C21	C24	1.387725
C22	H42	1.082630
C22	C25	1.386737
C23	C27	1.508000
C23	H43	1.094341
C23	H44	1.094451
C24	C26	1.390934
C25	H45	1.081718
C25	C26	1.386652
C26	H46	1.081881
C27	H48	1.090834
C27	H47	1.089799
C27	H49	1.090337
C28	C29	1.388904
C28	C30	1.386174
C29	C31	1.387068
C29	H50	1.082925
C30	C32	1.388674
C30	H51	1.082250
C31	H52	1.081984
C31	C33	1.389308
C32	H53	1.082162
C32	C33	1.387651
C33	H54	1.081827

Solvation input


CPCM Dielectric	-0.04115638Eh
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	-2279.54299111	Eh
Nuclear Repulsion	3797.34898139	Eh
Electronic Energy	-6076.89197250	Eh
One Electron Energy	-10677.12757756	Eh
Two Electron Energy	4600.23560506	Eh
Potential Energy	-4551.96850334	Eh
Kinetic Energy	2272.42551223	Eh
Virial Ratio	2.00313211
Dispersion correction	-0.038233156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.62372	-50.44319	3.18053
y	-4.78674	3.49263	-1.29411
z	3.14037	-2.72553	0.41484
μ [Debye]			8.79130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54299111	Eh
Final Single Point Energy	-2279.58122427
CPCM Dielectric	-0.04115638	Eh
Nuclear Repulsion	3797.34898139	Eh
Dispersion correction	-0.038233156	Eh

Report data

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