bicyclopyrone_CONF851_octanol

Title:	bicyclopyrone_CONF851_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF851_octanol
F	-5.376308	-0.817706	1.023808
F	-4.765206	-1.732512	-0.821000
F	-4.798887	-2.892626	0.990626
O	0.875087	-1.559351	-1.046496
O	3.373470	0.917767	2.078000
O	0.910385	0.928347	2.305172
O	-0.174747	2.204696	-0.215964
O	1.179241	3.835952	-2.174628
N	-2.825993	-0.014404	0.506515
C	3.249584	-1.627380	-1.114980
C	4.478487	-0.349744	0.416662
C	4.296079	-1.799464	-0.021044
C	3.814239	-0.447261	-1.937882
C	4.610129	0.404258	-0.930250
C	1.920154	-1.214284	-0.521309
C	3.226237	0.092320	1.091887
C	1.976645	-0.344578	0.656054
C	0.811270	0.124856	1.369043
C	-0.554374	-0.401025	1.079142
C	-1.595007	0.440650	0.675947
C	-0.841508	-1.730653	1.336393
C	-1.387031	1.913137	0.419038
C	-2.137570	-2.194628	1.182455
C	-3.087445	-1.286618	0.756535
C	-4.513971	-1.686868	0.493379
C	-0.147320	1.854665	-1.584795
C	1.102015	2.431778	-2.210475
C	0.285399	4.485551	-3.044598
H	3.092256	-2.517551	-1.724367
H	5.328665	-0.179150	1.077162
H	3.985073	-2.461973	0.788702
H	5.226985	-2.190598	-0.435829
H	4.470887	-0.840686	-2.714280
H	3.031638	0.117539	-2.445316
H	4.251655	1.432379	-0.866532
H	5.664945	0.453714	-1.200398
H	-0.063313	-2.407178	1.666099
H	-2.245568	2.284432	-0.153728
H	-1.384722	2.446692	1.373597
H	-2.374118	-3.229438	1.383410
H	-1.050635	2.219173	-2.092129
H	-0.129405	0.767488	-1.724495
H	1.981326	2.061747	-1.675903
H	1.166755	2.055890	-3.241293
H	0.364707	4.109811	-4.072271
H	-0.761065	4.396717	-2.732857
H	0.540742	5.545549	-3.050235
H	2.451127	1.154512	2.410911

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	1.334325
F2	C25	1.338953
F3	C25	1.335022
O4	C15	1.219450
O5	C16	1.294395
O5	H48	1.008759
O6	C18	1.237643
O7	C26	1.413143
O7	C22	1.399238
O8	C27	1.406753
O8	C28	1.406336
N9	C20	1.323294
N9	C24	1.322647
C10	C13	1.545537
C10	C15	1.513432
C10	H29	1.090188
C10	C12	1.523634
C11	C16	1.489792
C11	C12	1.525302
C11	H30	1.090030
C11	C14	1.549200
C12	H32	1.091613
C12	H31	1.091481
C13	H33	1.090304
C13	H34	1.090391
C13	C14	1.540730
C14	H36	1.089983
C14	H35	1.090686
C15	C17	1.464842
C16	C17	1.393668
C17	C18	1.444583
C18	C19	1.491837
C19	C20	1.397820
C19	C21	1.384390
C20	C22	1.509130
C21	H37	1.082580
C21	C23	1.385188
C22	H39	1.093558
C22	H38	1.096817
C23	H40	1.080356
C23	C24	1.381359
C24	C25	1.504802
C26	H42	1.096262
C26	H41	1.098286
C26	C27	1.511745
C27	H44	1.099122
C27	H43	1.093562
C28	H47	1.090334
C28	H45	1.097079
C28	H46	1.095519

Solvation input


CPCM Dielectric	-0.03923375Eh
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	-1466.66177223	Eh
Nuclear Repulsion	2853.10967152	Eh
Electronic Energy	-4319.77144375	Eh
One Electron Energy	-7684.94711229	Eh
Two Electron Energy	3365.17566855	Eh
Potential Energy	-2927.50760767	Eh
Kinetic Energy	1460.84583544	Eh
Virial Ratio	2.00398121
Dispersion correction	-0.027638739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.58346	-42.42058	3.16288
y	19.53813	-20.60797	-1.06984
z	-19.42340	18.81561	-0.60779
μ [Debye]			8.62631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66177223	Eh
Final Single Point Energy	-1466.68941097
CPCM Dielectric	-0.03923375	Eh
Nuclear Repulsion	2853.10967152	Eh
Dispersion correction	-0.027638739	Eh

Report data

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