bicyclopyrone_CONF1491_octanol

Title:	bicyclopyrone_CONF1491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377124
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_CONF1491_octanol
F	-5.345684	-1.064539	-0.450127
F	-4.698684	-3.093785	-0.149759
F	-5.211914	-1.865428	1.540668
O	3.149020	1.080883	1.868648
O	0.721473	-1.088266	-1.521327
O	0.714899	0.809410	2.199916
O	-0.517723	2.462902	0.095580
O	1.972207	3.040528	-1.004428
N	-3.023789	-0.076054	0.390173
C	4.293242	0.110611	0.042188
C	3.104661	-1.131026	-1.555630
C	4.012494	0.092514	-1.455968
C	4.673976	-1.360837	0.322926
C	3.819691	-2.176992	-0.667053
C	3.027014	0.399237	0.775056
C	1.759729	-0.785604	-0.958917
C	1.799747	-0.081526	0.325931
C	0.635086	0.181825	1.135766
C	-0.703039	-0.380628	0.791140
C	-1.812081	0.433920	0.558160
C	-0.891755	-1.753273	0.843177
C	-1.741293	1.941223	0.525106
C	-2.160592	-2.278549	0.677924
C	-3.192340	-1.383484	0.456554
C	-4.618529	-1.852478	0.338054
C	-0.325575	2.472737	-1.303857
C	0.781344	3.442086	-1.632409
C	3.031481	3.937264	-1.214680
H	5.067181	0.814061	0.350162
H	2.952838	-1.482734	-2.575961
H	3.549435	1.008990	-1.824172
H	4.938932	-0.065239	-2.011464
H	5.737839	-1.484220	0.117913
H	4.515267	-1.645912	1.363224
H	3.112959	-2.836982	-0.161712
H	4.448708	-2.812240	-1.290567
H	-0.054704	-2.414844	1.027194
H	-2.575446	2.307045	-0.085517
H	-1.907680	2.314684	1.540327
H	-2.323100	-3.345972	0.725026
H	-1.232080	2.809275	-1.822652
H	-0.092148	1.471273	-1.683495
H	0.895979	3.475533	-2.724931
H	0.493087	4.453274	-1.310256
H	3.304376	4.019821	-2.273719
H	2.796856	4.943918	-0.847329
H	3.898821	3.570930	-0.665410
H	2.229278	1.155707	2.277906

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	1.330726
F2	C25	1.336125
F3	C25	1.341102
O4	H48	1.009463
O4	C15	1.294400
O5	C16	1.218969
O6	C18	1.238002
O7	C22	1.397771
O7	C26	1.412601
O8	C28	1.403710
O8	C27	1.404907
N9	C24	1.319920
N9	C20	1.325341
C10	C12	1.524342
C10	H29	1.090262
C10	C15	1.491219
C10	C13	1.545617
C11	C12	1.526808
C11	C14	1.547541
C11	C16	1.511365
C11	H30	1.089873
C12	H31	1.090837
C12	H32	1.091673
C13	C14	1.541418
C13	H34	1.090264
C13	H33	1.090439
C14	H35	1.091067
C14	H36	1.089941
C15	C17	1.392491
C16	C17	1.465661
C17	C18	1.442783
C18	C19	1.491878
C19	C21	1.386534
C19	C20	1.395615
C20	C22	1.509326
C21	C23	1.383174
C21	H37	1.082679
C22	H38	1.096584
C22	H39	1.094455
C23	H40	1.080749
C23	C24	1.383709
C24	C25	1.505992
C26	H42	1.096149
C26	H41	1.097341
C26	C27	1.507599
C27	H43	1.099029
C27	H44	1.099716
C28	H47	1.090035
C28	H45	1.096746
C28	H46	1.096972

Solvation input


CPCM Dielectric	-0.03737966Eh
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	-1466.66209758	Eh
Nuclear Repulsion	2879.40278959	Eh
Electronic Energy	-4346.06488717	Eh
One Electron Energy	-7738.65583222	Eh
Two Electron Energy	3392.59094506	Eh
Potential Energy	-2927.51177001	Eh
Kinetic Energy	1460.84967243	Eh
Virial Ratio	2.00397880
Dispersion correction	-0.028333003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.88462	-48.22302	3.66160
y	20.93805	-20.88631	0.05173
z	-12.53356	11.66253	-0.87103
μ [Debye]			9.56767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66209758	Eh
Final Single Point Energy	-1466.69043058
CPCM Dielectric	-0.03737966	Eh
Nuclear Repulsion	2879.40278959	Eh
Dispersion correction	-0.028333003	Eh

Report data

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