bicyclopyrone_CONF615_octanol

Title:	bicyclopyrone_CONF615_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/297506
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF615_octanol
F	-5.417920	-0.972934	0.085098
F	-4.519560	-2.554803	-1.053932
F	-4.935320	-2.841064	1.039562
O	0.987405	-2.189792	-0.407205
O	3.103852	1.453531	1.681927
O	0.646861	1.225235	1.925939
O	0.275271	1.257817	-1.339171
O	0.456861	4.777792	-0.719473
N	-2.532832	-0.814072	-0.539191
C	3.312960	-1.804677	-0.771813
C	4.372049	-0.037941	0.354741
C	4.400259	-1.559876	0.270855
C	3.636926	-0.755528	-1.863437
C	4.380769	0.380577	-1.134637
C	1.960561	-1.492983	-0.175135
C	3.070572	0.387521	0.942869
C	1.893230	-0.294590	0.660944
C	0.654767	0.248267	1.164575
C	-0.677236	-0.365227	0.872219
C	-1.327281	-0.302200	-0.365416
C	-1.350132	-0.948107	1.933680
C	-0.708941	0.297685	-1.601265
C	-2.605973	-1.503114	1.738160
C	-3.142785	-1.413615	0.470083
C	-4.507545	-1.953906	0.136406
C	-0.230818	2.553540	-1.092422
C	0.955947	3.483733	-0.941426
C	1.477433	5.727051	-0.543125
H	3.298501	-2.821956	-1.162707
H	5.194688	0.399148	0.920898
H	4.211431	-2.052359	1.226521
H	5.370611	-1.900096	-0.095670
H	4.274351	-1.212865	-2.620138
H	2.741397	-0.403836	-2.377534
H	3.927667	1.359210	-1.297212
H	5.416562	0.450666	-1.467671
H	-0.890635	-0.994114	2.912901
H	-0.236038	-0.506327	-2.172498
H	-1.512221	0.698035	-2.231077
H	-3.129223	-1.974937	2.557472
H	-0.849588	2.579153	-0.186141
H	-0.860679	2.882571	-1.929130
H	1.590956	3.157235	-0.105702
H	1.574716	3.448087	-1.849908
H	2.122660	5.809693	-1.426304
H	1.009615	6.696301	-0.370169
H	2.114348	5.493714	0.318706
H	2.159585	1.637191	1.980414

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.339299
F2	C25	1.333464
F3	C25	1.336313
O4	C15	1.219193
O5	C16	1.297571
O5	H48	1.007207
O6	C18	1.238630
O7	C26	1.412767
O7	C22	1.399721
O8	C28	1.404905
O8	C27	1.404613
N9	C24	1.322924
N9	C20	1.321198
C10	C13	1.548325
C10	C12	1.526205
C10	C15	1.510682
C10	H29	1.089892
C11	C14	1.547088
C11	C12	1.524506
C11	C16	1.490220
C11	H30	1.090099
C12	H32	1.091638
C12	H31	1.091555
C13	C14	1.541164
C13	H34	1.090851
C13	H33	1.089984
C14	H35	1.090621
C14	H36	1.090271
C15	C17	1.462774
C16	C17	1.389565
C17	C18	1.442958
C18	C19	1.495352
C19	C20	1.399382
C19	C21	1.385366
C20	C22	1.506496
C21	C23	1.386866
C21	H37	1.082649
C22	H39	1.096450
C22	H38	1.093791
C23	C24	1.379926
C23	H40	1.080592
C24	C25	1.505266
C26	C27	1.515411
C26	H42	1.097755
C26	H41	1.097669
C27	H44	1.099766
C27	H43	1.099214
C28	H45	1.096883
C28	H47	1.096750
C28	H46	1.090052

Solvation input


CPCM Dielectric	-0.03486268Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66178089	Eh
Nuclear Repulsion	2851.62340550	Eh
Electronic Energy	-4318.28518638	Eh
One Electron Energy	-7682.03999955	Eh
Two Electron Energy	3363.75481317	Eh
Potential Energy	-2927.49191467	Eh
Kinetic Energy	1460.83013378	Eh
Virial Ratio	2.00399201
Dispersion correction	-0.027656466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.28633	-45.55513	3.73120
y	27.22339	-26.55456	0.66883
z	-8.97903	9.39994	0.42091
μ [Debye]			9.69433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66178089	Eh
CPCM Dielectric	-0.03486268	Eh
Nuclear Repulsion	2851.6234055	Eh
Dispersion correction	-0.027656466	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License