Cycloprothrin_CONF5_water

Title:	Cycloprothrin_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454869
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_CONF5_water
Cl	-3.578484	-2.960980	0.504700
Cl	-5.092141	-0.506947	0.133690
O	-2.347106	1.212459	0.392868
O	-2.582442	1.429534	-1.821933
O	2.797906	-2.442741	0.127624
O	2.684250	1.398649	0.784364
N	-2.303104	3.179958	3.037721
C	-2.491223	-0.760321	-0.843659
C	-3.730167	-1.476528	-0.398810
C	-3.375580	-1.459487	-1.837912
C	-1.123077	-1.274663	-0.537794
C	-2.508383	0.739570	-0.842798
C	-0.247856	-1.559448	-1.581990
C	-0.660607	-1.389035	0.767012
C	1.052904	-1.952461	-1.330751
C	0.640900	-1.786746	1.034632
C	-1.997915	2.590616	0.511376
C	1.511939	-2.069566	-0.017031
C	-0.567557	2.825516	0.087419
C	-2.178360	2.907141	1.927695
C	0.432196	2.007910	0.601570
C	-0.261759	3.823253	-0.824942
C	3.355601	-2.601462	1.430196
C	1.743298	2.199364	0.199666
C	1.060576	4.015373	-1.203467
C	2.069103	3.211843	-0.696543
C	2.973768	-3.915917	2.077316
C	3.722950	0.871423	0.061035
C	3.618328	0.533709	-1.282536
C	4.889916	0.614324	0.768162
C	4.698323	-0.071404	-1.910826
C	5.956872	0.002460	0.127966
C	5.868443	-0.340978	-1.214392
H	-3.005171	-2.379467	-2.271880
H	-3.986688	-0.860381	-2.501484
H	-0.583901	-1.469534	-2.607639
H	-1.313611	-1.165165	1.600552
H	1.723262	-2.166944	-2.153365
H	0.951704	-1.867032	2.066806
H	-2.680881	3.226975	-0.059839
H	0.205567	1.227123	1.317373
H	-1.045278	4.448189	-1.233280
H	4.433502	-2.564270	1.275929
H	3.094849	-1.751264	2.066520
H	1.310285	4.800049	-1.904551
H	3.095875	3.379189	-0.995536
H	3.272434	-4.760207	1.455602
H	1.904912	-3.996837	2.274645
H	3.492182	-4.006507	3.032189
H	2.708664	0.719083	-1.838814
H	4.955108	0.880609	1.815510
H	4.616493	-0.338703	-2.956238
H	6.862725	-0.200128	0.684244
H	6.703566	-0.814536	-1.712826

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	1.744401
Cl2	C9	1.754599
O3	C17	1.426638
O3	C12	1.332856
O4	C12	1.200100
O5	C18	1.346809
O5	C23	1.425801
O6	C28	1.371156
O6	C24	1.366897
N7	C20	1.149847
C8	C12	1.499989
C8	C11	1.493293
C8	C10	1.503150
C8	C9	1.498608
C9	C10	1.482241
C10	H35	1.082917
C10	H34	1.082541
C11	C14	1.389057
C11	C13	1.391927
C13	H36	1.083036
C13	C15	1.381867
C14	C16	1.386981
C14	H37	1.082276
C15	H38	1.082625
C15	C18	1.396527
C16	H39	1.080939
C16	C18	1.394522
C17	C20	1.462432
C17	H40	1.094387
C17	C19	1.510246
C19	C22	1.386144
C19	C21	1.390085
C21	H41	1.083219
C21	C24	1.384619
C22	C25	1.388798
C22	H42	1.082214
C23	H43	1.089519
C23	C27	1.514052
C23	H44	1.093497
C24	C26	1.390846
C25	C26	1.385554
C25	H45	1.081476
C26	H46	1.082433
C27	H47	1.090209
C27	H48	1.089927
C27	H49	1.090294
C28	C30	1.388502
C28	C29	1.389309
C29	C31	1.388272
C29	H50	1.082265
C30	H51	1.082634
C30	C32	1.386587
C31	H52	1.082142
C31	C33	1.388118
C32	H53	1.082154
C32	C33	1.388414
C33	H54	1.081723

Solvation input


CPCM Dielectric	-0.04245159Eh
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	-2279.54373195	Eh
Nuclear Repulsion	3808.86979261	Eh
Electronic Energy	-6088.41352457	Eh
One Electron Energy	-10700.65582251	Eh
Two Electron Energy	4612.24229795	Eh
Potential Energy	-4551.97014338	Eh
Kinetic Energy	2272.42641143	Eh
Virial Ratio	2.00313204
Dispersion correction	-0.037466104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.08281	-44.20522	1.87758
y	-4.56850	4.01155	-0.55695
z	-3.15444	1.67462	-1.47982
μ [Debye]			6.23926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54373195	Eh
Final Single Point Energy	-2279.58119806
CPCM Dielectric	-0.04245159	Eh
Nuclear Repulsion	3808.86979261	Eh
Dispersion correction	-0.037466104	Eh

Report data

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