bicyclopyrone_CONF683_octanol

Title:	bicyclopyrone_CONF683_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377074
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_CONF683_octanol
F	-5.478659	-0.654690	0.616238
F	-4.751979	-2.222407	-0.665265
F	-5.017566	-2.587229	1.438012
O	0.720170	-1.317201	-1.132419
O	3.281743	0.875984	2.146675
O	0.825983	0.825353	2.446859
O	-0.280876	2.356049	0.124404
O	1.307584	2.635154	-3.067444
N	-2.944352	0.047606	0.625400
C	3.093311	-1.358446	-1.267481
C	4.353769	-0.222430	0.348354
C	4.166492	-1.625946	-0.219579
C	3.633622	-0.103260	-1.989482
C	4.453766	0.652239	-0.926138
C	1.776932	-1.014110	-0.604997
C	3.116600	0.146301	1.090924
C	1.858800	-0.256167	0.645984
C	0.709980	0.129069	1.429719
C	-0.658857	-0.371740	1.115316
C	-1.706514	0.491839	0.796069
C	-0.937824	-1.720870	1.274912
C	-1.520744	1.983191	0.654985
C	-2.234703	-2.173224	1.119447
C	-3.199108	-1.236253	0.790828
C	-4.622346	-1.667992	0.548654
C	-0.175662	2.207346	-1.276498
C	1.110401	2.888763	-1.698858
C	2.442655	3.287239	-3.578489
H	2.925175	-2.188347	-1.954127
H	5.218393	-0.108920	1.002416
H	3.878450	-2.364037	0.530967
H	5.089026	-1.968055	-0.692127
H	4.272818	-0.420349	-2.813939
H	2.836582	0.500075	-2.424640
H	4.100364	1.670116	-0.758479
H	5.502258	0.725131	-1.215053
H	-0.150256	-2.417406	1.532944
H	-2.353247	2.377821	0.060432
H	-1.594110	2.441585	1.645700
H	-2.468692	-3.221114	1.245472
H	-1.032950	2.673509	-1.779832
H	-0.160499	1.150720	-1.568532
H	1.041857	3.968776	-1.503696
H	1.951029	2.505648	-1.102080
H	2.347564	4.379444	-3.526405
H	3.360353	3.003704	-3.047251
H	2.551845	3.002018	-4.625701
H	2.366775	1.065360	2.526959

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	1.328390
F2	C25	1.340813
F3	C25	1.338713
O4	C15	1.219338
O5	C16	1.293955
O5	H48	1.008784
O6	C18	1.238080
O7	C22	1.399218
O7	C26	1.412696
O8	C28	1.405264
O8	C27	1.405783
N9	C24	1.319303
N9	C20	1.326165
C10	C15	1.513376
C10	C13	1.545546
C10	H29	1.090178
C10	C12	1.523605
C11	C16	1.489282
C11	C12	1.525607
C11	H30	1.090072
C11	C14	1.548992
C12	H31	1.091360
C12	H32	1.091517
C13	H33	1.090342
C13	H34	1.090252
C13	C14	1.540816
C14	H36	1.090009
C14	H35	1.090448
C15	C17	1.464969
C16	C17	1.393561
C17	C18	1.443064
C18	C19	1.491098
C19	C21	1.386883
C19	C20	1.394730
C20	C22	1.509485
C21	C23	1.382277
C21	H37	1.082592
C22	H38	1.096489
C22	H39	1.094086
C23	H40	1.081067
C23	C24	1.384190
C24	C25	1.506869
C26	H42	1.096345
C26	H41	1.097996
C26	C27	1.515479
C27	H43	1.099643
C27	H44	1.099807
C28	H47	1.090837
C28	H45	1.097573
C28	H46	1.097623

Solvation input


CPCM Dielectric	-0.03690797Eh
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	-1466.66105769	Eh
Nuclear Repulsion	2864.28452135	Eh
Electronic Energy	-4330.94557904	Eh
One Electron Energy	-7707.26803910	Eh
Two Electron Energy	3376.32246006	Eh
Potential Energy	-2927.49461640	Eh
Kinetic Energy	1460.83355870	Eh
Virial Ratio	2.00398916
Dispersion correction	-0.028611154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.79618	-47.79486	4.00132
y	20.87345	-21.01781	-0.14436
z	-18.75584	18.68941	-0.06643
μ [Debye]			10.17856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66105769	Eh
Final Single Point Energy	-1466.68966885
CPCM Dielectric	-0.03690797	Eh
Nuclear Repulsion	2864.28452135	Eh
Dispersion correction	-0.028611154	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License