bicyclopyrone_CONF648_octanol

Title:	bicyclopyrone_CONF648_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377080
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_CONF648_octanol
F	-4.581422	-2.170495	1.304137
F	-5.393242	-1.315309	-0.492337
F	-4.567449	-3.300538	-0.527133
O	0.878271	-1.896697	0.921855
O	3.189390	1.350710	-1.573597
O	0.789370	0.946308	-2.098033
O	-0.028775	1.864760	0.840805
O	0.902478	4.523236	1.052139
N	-2.584784	-0.611423	0.497730
C	3.173170	-1.460683	1.386064
C	4.301680	0.189654	0.162244
C	3.896125	-0.134807	1.595663
C	4.129816	-2.232656	0.445190
C	4.903097	-1.148163	-0.329370
C	1.863295	-1.223051	0.670822
C	3.068794	0.474251	-0.624043
C	1.875805	-0.186279	-0.360826
C	0.709290	0.181667	-1.128242
C	-0.632747	-0.403110	-0.837031
C	-1.401146	-0.064749	0.280752
C	-1.163001	-1.291202	-1.756943
C	-0.920367	0.903934	1.330688
C	-2.397832	-1.872341	-1.515785
C	-3.053477	-1.505914	-0.356903
C	-4.402448	-2.078389	-0.011737
C	-0.646737	2.947738	0.175489
C	0.396671	3.984958	-0.143443
C	1.906290	5.479613	0.831808
H	2.969747	-2.006317	2.307603
H	4.997576	1.023214	0.065273
H	3.275095	0.636009	2.055751
H	4.782007	-0.271399	2.218503
H	4.809030	-2.838363	1.045132
H	3.595955	-2.919176	-0.212930
H	4.835091	-1.264432	-1.411229
H	5.962916	-1.163642	-0.074533
H	-0.606949	-1.559038	-2.646382
H	-1.793662	1.361779	1.810942
H	-0.394019	0.342415	2.108769
H	-2.813996	-2.583003	-2.215805
H	-1.434062	3.384251	0.804008
H	-1.122489	2.630910	-0.760998
H	1.201656	3.541053	-0.746461
H	-0.070950	4.761538	-0.764814
H	1.544670	6.335673	0.247883
H	2.240693	5.846679	1.802785
H	2.773367	5.058167	0.307303
H	2.304694	1.404173	-2.046638

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	1.331180
F2	C25	1.339754
F3	C25	1.336603
O4	C15	1.219462
O5	C16	1.297835
O5	H48	1.004646
O6	C18	1.237572
O7	C26	1.413281
O7	C22	1.399324
O8	C28	1.403867
O8	C27	1.405347
N9	C20	1.321715
N9	C24	1.322946
C10	C12	1.524645
C10	C13	1.548017
C10	C15	1.511229
C10	H29	1.090106
C11	C12	1.524611
C11	C16	1.489715
C11	H30	1.090182
C11	C14	1.546978
C12	H31	1.091566
C12	H32	1.091501
C13	H33	1.090020
C13	H34	1.090614
C13	C14	1.540789
C14	H35	1.090212
C14	H36	1.090137
C15	C17	1.462652
C16	C17	1.388815
C17	C18	1.443977
C18	C19	1.492592
C19	C20	1.397986
C19	C21	1.384238
C20	C22	1.507269
C21	H37	1.082604
C21	C23	1.385889
C22	H39	1.094420
C22	H38	1.096773
C23	H40	1.080861
C23	C24	1.380995
C24	C25	1.505520
C26	H41	1.097935
C26	C27	1.505405
C26	H42	1.097145
C27	H44	1.099021
C27	H43	1.099401
C28	H46	1.090577
C28	H45	1.097532
C28	H47	1.097518

Solvation input


CPCM Dielectric	-0.03712906Eh
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	-1466.66360261	Eh
Nuclear Repulsion	2845.57323047	Eh
Electronic Energy	-4312.23683308	Eh
One Electron Energy	-7670.42394816	Eh
Two Electron Energy	3358.18711508	Eh
Potential Energy	-2927.52231093	Eh
Kinetic Energy	1460.85870832	Eh
Virial Ratio	2.00397362
Dispersion correction	-0.026665719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.14841	-44.81279	3.33562
y	26.77287	-26.01297	0.75990
z	3.36495	-4.44539	-1.08044
μ [Debye]			9.11905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66360261	Eh
Final Single Point Energy	-1466.69026833
CPCM Dielectric	-0.03712906	Eh
Nuclear Repulsion	2845.57323047	Eh
Dispersion correction	-0.026665719	Eh

Report data

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