Cycloprothrin_CONF15_water

Title:	Cycloprothrin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454854
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_CONF15_water
Cl	-3.514535	-2.865802	0.375693
Cl	-4.806250	-0.334614	-0.228415
O	-2.092576	1.183713	0.307217
O	-1.954183	1.377260	-1.917310
O	2.720142	-3.170783	0.697747
O	2.884827	1.906001	0.778968
N	-2.731825	3.108368	2.906997
C	-2.134764	-0.799655	-0.913856
C	-3.466636	-1.409795	-0.583497
C	-2.966104	-1.462543	-1.977096
C	-0.861873	-1.430401	-0.449417
C	-2.063525	0.699369	-0.933972
C	-0.003188	-2.028358	-1.367968
C	-0.491447	-1.411508	0.889846
C	1.185154	-2.603135	-0.960487
C	0.707255	-1.968146	1.311797
C	-1.954809	2.587765	0.466951
C	1.552951	-2.577732	0.385607
C	-0.532424	3.067539	0.286176
C	-2.399726	2.858118	1.834747
C	0.534068	2.241477	0.610961
C	-0.308346	4.361051	-0.166864
C	3.195892	-3.096305	2.038448
C	1.824467	2.719933	0.456162
C	0.990258	4.831721	-0.287642
C	2.066999	4.009807	0.013265
C	4.523628	-3.807891	2.104445
C	3.286798	0.966464	-0.134076
C	2.780283	0.888419	-1.425639
C	4.272247	0.081987	0.292872
C	3.275751	-0.080677	-2.289356
C	4.755050	-0.876712	-0.583297
C	4.261462	-0.965019	-1.879239
H	-2.628468	-2.419559	-2.353881
H	-3.461308	-0.840692	-2.712372
H	-0.266442	-2.054111	-2.417866
H	-1.139000	-0.962174	1.631294
H	1.837668	-3.073260	-1.684868
H	0.954385	-1.928914	2.363443
H	-2.625429	3.129090	-0.209205
H	0.381839	1.232446	0.974495
H	-1.144998	4.999791	-0.419930
H	3.304690	-2.049087	2.338994
H	2.479131	-3.565413	2.719772
H	1.166944	5.840538	-0.634918
H	3.083019	4.366898	-0.094705
H	4.900523	-3.768729	3.126055
H	5.265223	-3.339220	1.456776
H	4.430804	-4.857414	1.824408
H	2.014146	1.567918	-1.774398
H	4.660859	0.152424	1.301124
H	2.877024	-0.138349	-3.293755
H	5.522934	-1.561086	-0.246323
H	4.638836	-1.717354	-2.558669

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	1.744218
Cl2	C9	1.754042
O3	C17	1.419809
O3	C12	1.332660
O4	C12	1.199352
O5	C18	1.345911
O5	C23	1.424558
O6	C24	1.375155
O6	C28	1.370387
N7	C20	1.150059
C8	C9	1.501763
C8	C10	1.503671
C8	C11	1.494589
C8	C12	1.500851
C9	C10	1.481699
C10	H35	1.082846
C10	H34	1.082518
C11	C14	1.389675
C11	C13	1.392346
C13	H36	1.082706
C13	C15	1.381509
C14	C16	1.387363
C14	H37	1.082114
C15	C18	1.395668
C15	H38	1.082368
C16	H39	1.081005
C16	C18	1.394498
C17	C19	1.511966
C17	C20	1.463526
C17	H40	1.095423
C19	C21	1.387541
C19	C22	1.388751
C21	H41	1.083270
C21	C24	1.384923
C22	H42	1.082598
C22	C25	1.386539
C23	H43	1.094911
C23	H44	1.094537
C23	C27	1.507844
C24	C26	1.385191
C25	H45	1.081448
C25	C26	1.387609
C26	H46	1.082344
C27	H48	1.090454
C27	H49	1.090200
C27	H47	1.089619
C28	C29	1.389526
C28	C30	1.391292
C29	C31	1.389476
C29	H50	1.081812
C30	H51	1.082845
C30	C32	1.385595
C31	C33	1.386320
C31	H52	1.082186
C32	C33	1.389566
C32	H53	1.082389
C33	H54	1.081686

Solvation input


CPCM Dielectric	-0.04421990Eh
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	-2279.54560754	Eh
Nuclear Repulsion	3815.71684219	Eh
Electronic Energy	-6095.26244973	Eh
One Electron Energy	-10714.13498225	Eh
Two Electron Energy	4618.87253252	Eh
Potential Energy	-4551.97221338	Eh
Kinetic Energy	2272.42660584	Eh
Virial Ratio	2.00313278
Dispersion correction	-0.037408008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.44211	-43.98717	1.45494
y	-5.88095	5.50752	-0.37343
z	-0.94756	-0.26031	-1.20787
μ [Debye]			4.89930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54560754	Eh
Final Single Point Energy	-2279.58301554
CPCM Dielectric	-0.0442199	Eh
Nuclear Repulsion	3815.71684219	Eh
Dispersion correction	-0.037408008	Eh

Report data

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