bicyclopyrone_CONF539_octanol

Title:	bicyclopyrone_CONF539_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377092
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_CONF539_octanol
F	-5.313594	-1.963540	-1.242062
F	-4.503385	-2.961312	0.482164
F	-5.250069	-0.954087	0.656986
O	0.948720	-2.103730	0.490517
O	3.064181	1.614958	-1.452624
O	0.666855	1.202981	-1.982229
O	0.041947	1.656968	1.135728
O	1.041408	4.438222	1.440912
N	-2.607864	-0.608224	0.525308
C	3.234832	-1.646603	0.994530
C	4.261868	0.239100	0.052240
C	3.906918	-0.343875	1.415497
C	4.201772	-2.201566	-0.079355
C	4.904540	-0.966050	-0.674538
C	1.897763	-1.349797	0.354022
C	2.999251	0.594645	-0.653311
C	1.839907	-0.148702	-0.477031
C	0.636184	0.304074	-1.132229
C	-0.702942	-0.298043	-0.859522
C	-1.386176	-0.136230	0.351028
C	-1.351376	-0.942168	-1.898918
C	-0.774456	0.585872	1.523960
C	-2.629561	-1.443729	-1.706317
C	-3.205572	-1.248776	-0.466856
C	-4.576945	-1.778984	-0.143046
C	-0.674043	2.816424	0.760750
C	0.279658	3.923356	0.374973
C	2.260346	3.779585	1.691394
H	3.079233	-2.349820	1.812769
H	4.919047	1.108364	0.086954
H	3.266123	0.308132	2.012407
H	4.813068	-0.543174	1.990510
H	4.923638	-2.863052	0.399921
H	3.684178	-2.795251	-0.833462
H	4.806964	-0.899728	-1.758271
H	5.971682	-0.974718	-0.451825
H	-0.862593	-1.068377	-2.856496
H	-1.579694	0.906040	2.195904
H	-0.148325	-0.109459	2.090025
H	-3.141241	-1.955883	-2.508613
H	-1.319325	3.146271	1.586010
H	-1.328840	2.621536	-0.099866
H	0.926834	3.597257	-0.449661
H	-0.329816	4.746723	-0.008589
H	2.837404	3.620195	0.772840
H	2.851423	4.421014	2.346885
H	2.138028	2.813797	2.189658
H	2.168775	1.704151	-1.898935

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	1.335870
F2	C25	1.339477
F3	C25	1.331767
O4	C15	1.219725
O5	H48	1.004441
O5	C16	1.297750
O6	C18	1.237528
O7	C22	1.401601
O7	C26	1.413361
O8	C28	1.407961
O8	C27	1.407685
N9	C24	1.323613
N9	C20	1.321239
C10	C15	1.511985
C10	C12	1.525127
C10	H29	1.090064
C10	C13	1.547962
C11	H30	1.090279
C11	C16	1.489435
C11	C14	1.547133
C11	C12	1.524572
C12	H32	1.091544
C12	H31	1.091803
C13	H34	1.090432
C13	C14	1.540982
C13	H33	1.090119
C14	H35	1.090136
C14	H36	1.090169
C15	C17	1.461720
C16	C17	1.388423
C17	C18	1.443343
C18	C19	1.493376
C19	C21	1.384091
C19	C20	1.399437
C20	C22	1.507117
C21	H37	1.082494
C21	C23	1.386512
C22	H39	1.093597
C22	H38	1.096551
C23	C24	1.380601
C23	H40	1.080647
C24	C25	1.505536
C26	C27	1.511181
C26	H41	1.098290
C26	H42	1.098818
C27	H44	1.093852
C27	H43	1.097815
C28	H45	1.096423
C28	H46	1.091087
C28	H47	1.093606

Solvation input


CPCM Dielectric	-0.03552408Eh
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	-1466.66055947	Eh
Nuclear Repulsion	2872.85729331	Eh
Electronic Energy	-4339.51785278	Eh
One Electron Energy	-7724.17107620	Eh
Two Electron Energy	3384.65322341	Eh
Potential Energy	-2927.51791511	Eh
Kinetic Energy	1460.85735564	Eh
Virial Ratio	2.00397246
Dispersion correction	-0.028864475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.81911	-46.58352	3.23559
y	19.97784	-19.86028	0.11756
z	6.32948	-7.18195	-0.85248
μ [Debye]			8.51013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66055947	Eh
Final Single Point Energy	-1466.68942394
CPCM Dielectric	-0.03552408	Eh
Nuclear Repulsion	2872.85729331	Eh
Dispersion correction	-0.028864475	Eh

Report data

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