Cycloprothrin_CONF1_water

Title:	Cycloprothrin_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454851
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_CONF1_water
Cl	-3.724781	-2.896287	0.467062
Cl	-5.174610	-0.408534	0.068663
O	-2.388501	1.242092	0.383263
O	-2.581475	1.470705	-1.834542
O	2.643564	-2.577889	0.229792
O	2.639156	1.263021	0.835043
N	-2.316999	3.192377	3.040048
C	-2.561761	-0.723278	-0.860133
C	-3.826342	-1.408924	-0.439165
C	-3.444504	-1.399537	-1.871290
C	-1.214062	-1.273830	-0.527164
C	-2.541403	0.777027	-0.856022
C	-0.333234	-1.605326	-1.553531
C	-0.776363	-1.380797	0.786455
C	0.948784	-2.038318	-1.275621
C	0.508296	-1.813551	1.081505
C	-1.994922	2.608367	0.514719
C	1.381932	-2.146552	0.047593
C	-0.555308	2.794791	0.101078
C	-2.178599	2.918352	1.931988
C	0.414225	1.958004	0.641386
C	-0.214680	3.755398	-0.838159
C	3.146172	-2.697540	1.557523
C	1.731292	2.088377	0.234218
C	1.113843	3.888682	-1.219740
C	2.092451	3.062531	-0.691106
C	4.548143	-3.246622	1.480701
C	3.707739	0.762200	0.135051
C	3.607707	0.353273	-1.188888
C	4.894215	0.610430	0.838392
C	4.714652	-0.212704	-1.805050
C	5.990288	0.037047	0.210205
C	5.907807	-0.373367	-1.113360
H	-3.089896	-2.327933	-2.300541
H	-4.028090	-0.784060	-2.544628
H	-0.651119	-1.522714	-2.585519
H	-1.435142	-1.121080	1.604899
H	1.624359	-2.293652	-2.082134
H	0.806771	-1.882840	2.118138
H	-2.652351	3.270421	-0.057219
H	0.157961	1.207176	1.379057
H	-0.975317	4.395476	-1.265705
H	3.138681	-1.719566	2.049865
H	2.508629	-3.368564	2.141780
H	1.392437	4.643503	-1.942477
H	3.123187	3.183811	-0.998188
H	4.954536	-3.333954	2.487972
H	5.207076	-2.591267	0.910919
H	4.564823	-4.238211	1.027838
H	2.680155	0.459213	-1.736793
H	4.954827	0.930966	1.870702
H	4.636671	-0.535652	-2.834877
H	6.913302	-0.085068	0.761619
H	6.764931	-0.818356	-1.600604

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	1.744652
Cl2	C9	1.753994
O3	C17	1.427898
O3	C12	1.332476
O4	C12	1.200123
O5	C18	1.345720
O5	C23	1.424711
O6	C24	1.366170
O6	C28	1.372108
N7	C20	1.149801
C8	C12	1.500449
C8	C11	1.493408
C8	C10	1.502997
C8	C9	1.498829
C9	C10	1.482184
C10	H35	1.082944
C10	H34	1.082554
C11	C14	1.388747
C11	C13	1.392543
C13	H36	1.082993
C13	C15	1.381407
C14	C16	1.387328
C14	H37	1.082263
C15	H38	1.082617
C15	C18	1.396505
C16	H39	1.080970
C16	C18	1.393952
C17	C19	1.509418
C17	C20	1.462354
C17	H40	1.094368
C19	C21	1.390014
C19	C22	1.385987
C21	H41	1.083315
C21	C24	1.384720
C22	C25	1.388648
C22	H42	1.082157
C23	C27	1.507619
C23	H43	1.094938
C23	H44	1.094573
C24	C26	1.391271
C25	C26	1.385515
C25	H45	1.081535
C26	H46	1.082324
C27	H48	1.090108
C27	H47	1.089668
C27	H49	1.090235
C28	C29	1.389260
C28	C30	1.387605
C29	C31	1.387556
C29	H50	1.082486
C30	C32	1.387358
C30	H51	1.082627
C31	H52	1.082091
C31	C33	1.388476
C32	H53	1.082093
C32	C33	1.388188
C33	H54	1.081704

Solvation input


CPCM Dielectric	-0.04188640Eh
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	-2279.54579003	Eh
Nuclear Repulsion	3806.22090521	Eh
Electronic Energy	-6085.76669524	Eh
One Electron Energy	-10695.30981423	Eh
Two Electron Energy	4609.54311899	Eh
Potential Energy	-4551.98339911	Eh
Kinetic Energy	2272.43760908	Eh
Virial Ratio	2.00312800
Dispersion correction	-0.037741923	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.05757	-48.07821	1.97936
y	-3.70445	3.16657	-0.53788
z	-3.92492	2.41447	-1.51045
μ [Debye]			6.47467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.54579003	Eh
Final Single Point Energy	-2279.58353195
CPCM Dielectric	-0.0418864	Eh
Nuclear Repulsion	3806.22090521	Eh
Dispersion correction	-0.037741923	Eh

Report data

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