Cycloprothrin_CONF26_octanol

Title:	Cycloprothrin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454837
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_CONF26_octanol
Cl	-3.789618	-2.810463	1.134790
Cl	-5.228941	-0.329903	0.690897
O	-2.148662	1.222101	0.159941
O	-3.350471	1.221628	-1.734982
O	2.492711	-2.644405	-0.284862
O	2.571801	0.860540	-0.981390
N	-2.869155	3.750562	2.166400
C	-2.828858	-0.855488	-0.640692
C	-4.014689	-1.439085	0.079589
C	-3.891997	-1.620692	-1.382632
C	-1.453724	-1.413330	-0.484062
C	-2.834430	0.636802	-0.827116
C	-0.736886	-1.783264	-1.620268
C	-0.817266	-1.462254	0.749004
C	0.580551	-2.188217	-1.527993
C	0.500395	-1.882268	0.859649
C	-1.827873	2.598260	0.064513
C	1.212488	-2.241448	-0.283903
C	-0.323615	2.786261	-0.006140
C	-2.405036	3.241613	1.247529
C	0.487020	1.737909	-0.414342
C	0.236214	4.024346	0.288139
C	3.172387	-2.804590	0.955017
C	1.857393	1.928678	-0.526746
C	1.605953	4.199595	0.166409
C	2.429503	3.160973	-0.242322
C	4.567405	-3.294813	0.661058
C	3.846997	0.632067	-0.541444
C	4.771516	0.203448	-1.483269
C	4.200732	0.755877	0.796643
C	6.065512	-0.096124	-1.081861
C	5.501017	0.461542	1.181745
C	6.438395	0.038228	0.248568
H	-3.628234	-2.607888	-1.740607
H	-4.574302	-1.075649	-2.022787
H	-1.210512	-1.743550	-2.594057
H	-1.341230	-1.161651	1.647004
H	1.130612	-2.465957	-2.418732
H	0.955281	-1.910735	1.840271
H	-2.297597	3.051041	-0.815339
H	0.085513	0.763259	-0.654378
H	-0.381984	4.854469	0.607810
H	3.209528	-1.852710	1.493964
H	2.638212	-3.523479	1.585424
H	2.042327	5.164010	0.390662
H	3.495744	3.320715	-0.338077
H	4.555899	-4.268304	0.169005
H	5.117305	-3.400669	1.596376
H	5.114340	-2.592899	0.031055
H	4.477415	0.103591	-2.520926
H	3.475443	1.073466	1.535703
H	6.785104	-0.432888	-1.817244
H	5.777889	0.559499	2.223686
H	7.449393	-0.192159	0.557894

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	1.744931
Cl2	C9	1.754534
O3	C17	1.416272
O3	C12	1.336837
O4	C12	1.196888
O5	C18	1.342142
O5	C23	1.422996
O6	C24	1.363084
O6	C28	1.368166
N7	C20	1.148373
C8	C12	1.503900
C8	C11	1.492218
C8	C10	1.505416
C8	C9	1.505186
C9	C10	1.478555
C10	H35	1.082779
C10	H34	1.082716
C11	C14	1.388497
C11	C13	1.393439
C13	H36	1.083588
C13	C15	1.381355
C14	C16	1.387402
C14	H37	1.082268
C15	H38	1.083108
C15	C18	1.396402
C16	H39	1.081365
C16	C18	1.394202
C17	C20	1.465110
C17	C19	1.517606
C17	H40	1.095350
C19	C21	1.386651
C19	C22	1.390274
C21	H41	1.081096
C21	C24	1.388146
C22	H42	1.083265
C22	C25	1.386259
C23	C27	1.507583
C23	H43	1.094495
C23	H44	1.095243
C24	C26	1.388077
C25	H45	1.082039
C25	C26	1.387095
C26	H46	1.082385
C27	H48	1.090145
C27	H49	1.090287
C27	H47	1.090841
C28	C29	1.387618
C28	C30	1.389581
C29	H50	1.083143
C29	C31	1.387551
C30	C32	1.387688
C30	H51	1.083105
C31	C33	1.388212
C31	H52	1.082594
C32	H53	1.082541
C32	C33	1.388773
C33	H54	1.082071

Solvation input


CPCM Dielectric	-0.03439690Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2279.55825497	Eh
Nuclear Repulsion	3756.08763090	Eh
Electronic Energy	-6035.64588586	Eh
One Electron Energy	-10594.54397300	Eh
Two Electron Energy	4558.89808713	Eh
Potential Energy	-4551.98900888	Eh
Kinetic Energy	2272.43075391	Eh
Virial Ratio	2.00313651
Dispersion correction	-0.036075574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.56640	-49.77016	2.79624
y	-3.83596	3.03670	-0.79927
z	-3.75814	3.17117	-0.58697
μ [Debye]			7.54118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2279.55825497	Eh
Final Single Point Energy	-2279.59433054
CPCM Dielectric	-0.0343969	Eh
Nuclear Repulsion	3756.0876309	Eh
Dispersion correction	-0.036075574	Eh

Report data

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