Cycloprothrin_CONF11_water

Title:	Cycloprothrin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454852
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_CONF11_water
Cl	-3.592883	-2.876156	0.265520
Cl	-4.826763	-0.319612	-0.352297
O	-2.085560	1.157965	0.369602
O	-1.972870	1.415107	-1.849993
O	2.709290	-3.075348	0.870785
O	2.910000	1.857126	0.718057
N	-2.625725	2.990656	3.049629
C	-2.128539	-0.790536	-0.900998
C	-3.478856	-1.400970	-0.656627
C	-2.902352	-1.428931	-2.020741
C	-0.877441	-1.425275	-0.386783
C	-2.064470	0.708675	-0.884966
C	0.052730	-1.943999	-1.283913
C	-0.585558	-1.468098	0.971333
C	1.238428	-2.495493	-0.838999
C	0.607937	-2.005288	1.432291
C	-1.935779	2.555557	0.567131
C	1.531104	-2.524074	0.525072
C	-0.517599	3.034329	0.352438
C	-2.328681	2.783351	1.958410
C	0.556145	2.195012	0.614672
C	-0.304356	4.340718	-0.066251
C	3.143297	-2.991787	2.225225
C	1.842489	2.676962	0.437430
C	0.990875	4.811269	-0.217437
C	2.074123	3.979012	0.025206
C	4.534076	-3.569845	2.304036
C	3.307354	0.946133	-0.224764
C	2.830546	0.937767	-1.529776
C	4.259073	0.018513	0.185899
C	3.325694	-0.002455	-2.425001
C	4.741229	-0.911521	-0.720776
C	4.280605	-0.927469	-2.031433
H	-2.547108	-2.380823	-2.394376
H	-3.352532	-0.792219	-2.772069
H	-0.150259	-1.920136	-2.347193
H	-1.290298	-1.081835	1.695903
H	1.949112	-2.901044	-1.547295
H	0.793780	-2.019634	2.497229
H	-2.625919	3.119358	-0.069448
H	0.412108	1.176142	0.954056
H	-1.147054	4.989158	-0.269765
H	3.142028	-1.948125	2.555253
H	2.460282	-3.547331	2.875427
H	1.159010	5.829765	-0.539156
H	3.087091	4.337576	-0.103207
H	4.890433	-3.511485	3.331944
H	5.233785	-3.016908	1.676264
H	4.551608	-4.617912	2.004616
H	2.089303	1.651355	-1.864306
H	4.620725	0.030962	1.206589
H	2.953609	-0.004462	-3.441172
H	5.482931	-1.629796	-0.396450
H	4.659492	-1.655754	-2.735634

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	1.743425
Cl2	C9	1.754652
O3	C17	1.419407
O3	C12	1.332759
O4	C12	1.199464
O5	C18	1.345936
O5	C23	1.424729
O6	C24	1.374941
O6	C28	1.369931
N7	C20	1.149769
C8	C9	1.501900
C8	C10	1.503383
C8	C11	1.494174
C8	C12	1.500665
C9	C10	1.481197
C10	H35	1.082847
C10	H34	1.082543
C11	C14	1.389787
C11	C13	1.392528
C13	H36	1.082746
C13	C15	1.381294
C14	C16	1.387619
C14	H37	1.082063
C15	C18	1.395409
C15	H38	1.082232
C16	H39	1.081127
C16	C18	1.394426
C17	C19	1.512134
C17	C20	1.463530
C17	H40	1.095170
C19	C21	1.387857
C19	C22	1.388317
C21	H41	1.083524
C21	C24	1.385053
C22	H42	1.082604
C22	C25	1.386326
C23	C27	1.508187
C23	H43	1.094601
C23	H44	1.094487
C24	C26	1.385250
C25	H45	1.081252
C25	C26	1.387427
C26	H46	1.082202
C27	H48	1.090610
C27	H47	1.089491
C27	H49	1.090140
C28	C29	1.389414
C28	C30	1.391004
C29	H50	1.081924
C29	C31	1.389466
C30	H51	1.082938
C30	C32	1.385459
C31	C33	1.386507
C31	H52	1.082153
C32	C33	1.389335
C32	H53	1.082233
C33	H54	1.081598

Solvation input


CPCM Dielectric	-0.04383956Eh
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	-2279.54590314	Eh
Nuclear Repulsion	3813.25285204	Eh
Electronic Energy	-6092.79875518	Eh
One Electron Energy	-10709.23069665	Eh
Two Electron Energy	4616.43194146	Eh
Potential Energy	-4551.97816848	Eh
Kinetic Energy	2272.43226534	Eh
Virial Ratio	2.00313041
Dispersion correction	-0.037226027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.68430	-44.25840	1.42590
y	-5.01120	4.71745	-0.29375
z	0.05730	-1.23624	-1.17894
μ [Debye]			4.76163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54590314	Eh
Final Single Point Energy	-2279.58312917
CPCM Dielectric	-0.04383956	Eh
Nuclear Repulsion	3813.25285204	Eh
Dispersion correction	-0.037226027	Eh

Report data

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