Cycloprothrin_CONF2_water

Title:	Cycloprothrin_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454858
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_CONF2_water
Cl	-3.810390	-2.859599	0.481282
Cl	-5.215680	-0.340587	0.120621
O	-2.405871	1.246279	0.377700
O	-2.585139	1.483951	-1.841838
O	2.572666	-2.640477	0.067724
O	2.620274	1.121248	0.829198
N	-2.255166	3.178124	3.043515
C	-2.633485	-0.711021	-0.870634
C	-3.901893	-1.368799	-0.420332
C	-3.555569	-1.363701	-1.861707
C	-1.289171	-1.291241	-0.575857
C	-2.571296	0.788306	-0.863145
C	-0.444109	-1.636362	-1.627568
C	-0.815728	-1.406788	0.724813
C	0.839811	-2.086030	-1.387204
C	0.470511	-1.858726	0.982558
C	-1.967810	2.599498	0.512394
C	1.310040	-2.198865	-0.076956
C	-0.525472	2.741172	0.091109
C	-2.132677	2.906774	1.932757
C	0.423469	1.889718	0.643232
C	-0.165726	3.672156	-0.871105
C	3.132903	-2.719073	1.375005
C	1.741303	1.970486	0.222313
C	1.162685	3.758335	-1.264025
C	2.121958	2.914866	-0.725916
C	4.561340	-3.181735	1.243034
C	3.761886	0.713910	0.182323
C	3.735940	0.245014	-1.124735
C	4.939481	0.719007	0.915242
C	4.912148	-0.214920	-1.698640
C	6.107217	0.247817	0.330667
C	6.100098	-0.215294	-0.977773
H	-3.231795	-2.298269	-2.301978
H	-4.141990	-0.733147	-2.518525
H	-0.790784	-1.549182	-2.649952
H	-1.446862	-1.137237	1.561812
H	1.488630	-2.349680	-2.212903
H	0.797867	-1.935641	2.010087
H	-2.606382	3.284630	-0.053850
H	0.150772	1.163792	1.399792
H	-0.911534	4.323537	-1.307570
H	3.090084	-1.739933	1.862596
H	2.558025	-3.420430	1.988332
H	1.458244	4.488917	-2.004781
H	3.151840	3.001502	-1.046246
H	5.011132	-3.245742	2.233291
H	5.156144	-2.485348	0.651169
H	4.622782	-4.169268	0.785396
H	2.812350	0.229152	-1.690555
H	4.939915	1.082900	1.934903
H	4.894300	-0.582495	-2.716314
H	7.025601	0.248040	0.903334
H	7.011874	-0.579674	-1.431838

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	1.744639
Cl2	C9	1.753821
O3	C17	1.428720
O3	C12	1.332967
O4	C12	1.200814
O5	C18	1.345429
O5	C23	1.424439
O6	C24	1.364590
O6	C28	1.373918
N7	C20	1.149964
C8	C12	1.500635
C8	C11	1.493562
C8	C10	1.502816
C8	C9	1.498100
C9	C10	1.482406
C10	H35	1.083004
C10	H34	1.082629
C11	C14	1.388972
C11	C13	1.392600
C13	H36	1.083076
C13	C15	1.381458
C14	C16	1.387477
C14	H37	1.082384
C15	H38	1.082708
C15	C18	1.396638
C16	H39	1.081154
C16	C18	1.393942
C17	C20	1.462543
C17	H40	1.094446
C17	C19	1.509269
C19	C22	1.386364
C19	C21	1.389353
C21	H41	1.083381
C21	C24	1.385779
C22	C25	1.387980
C22	H42	1.082141
C23	C27	1.507284
C23	H43	1.094666
C23	H44	1.094786
C24	C26	1.391363
C25	C26	1.386076
C25	H45	1.081584
C26	H46	1.082023
C27	H48	1.090436
C27	H47	1.089504
C27	H49	1.090151
C28	C29	1.388862
C28	C30	1.387057
C29	C31	1.387217
C29	H50	1.083246
C30	H51	1.082648
C30	C32	1.388292
C31	H52	1.082169
C31	C33	1.389559
C32	H53	1.082302
C32	C33	1.387998
C33	H54	1.081796

Solvation input


CPCM Dielectric	-0.04135891Eh
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	-2279.54575860	Eh
Nuclear Repulsion	3801.96396169	Eh
Electronic Energy	-6081.50972029	Eh
One Electron Energy	-10686.77674872	Eh
Two Electron Energy	4605.26702842	Eh
Potential Energy	-4551.97305481	Eh
Kinetic Energy	2272.42729621	Eh
Virial Ratio	2.00313254
Dispersion correction	-0.037734897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.71100	-48.61561	2.09539
y	-3.58844	3.06099	-0.52745
z	-4.69073	3.16086	-1.52987
μ [Debye]			6.72945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.5457586	Eh
Final Single Point Energy	-2279.5834935
CPCM Dielectric	-0.04135891	Eh
Nuclear Repulsion	3801.96396169	Eh
Dispersion correction	-0.037734897	Eh

Report data

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