bicyclopyrone_CONF1628_water

Title:	bicyclopyrone_CONF1628_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377006
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_CONF1628_water
F	-4.812640	-3.064859	-0.848833
F	-4.978330	-1.638337	0.752281
F	-5.447234	-1.048879	-1.262334
O	3.214612	1.030660	-2.075782
O	0.739607	-1.627116	0.915931
O	0.731409	0.999467	-2.291148
O	0.060006	1.622668	0.609491
O	0.819666	3.325446	2.845786
N	-2.851357	-0.234996	-0.135871
C	4.336731	-0.214724	-0.404456
C	3.106972	-1.486754	1.135562
C	4.200021	-1.651033	0.085453
C	4.406953	0.586654	0.917796
C	3.557263	-0.225243	1.913268
C	3.083067	0.175294	-1.105669
C	1.788293	-1.190550	0.464938
C	1.847469	-0.312204	-0.700570
C	0.666086	0.165165	-1.377382
C	-0.682870	-0.407831	-1.088489
C	-1.631263	0.246479	-0.301125
C	-1.048348	-1.582978	-1.721162
C	-1.323736	1.542829	0.390832
C	-2.329951	-2.082134	-1.552075
C	-3.186483	-1.361268	-0.744051
C	-4.609494	-1.787051	-0.521140
C	0.637803	2.900049	0.437299
C	0.369944	3.827012	1.606379
C	2.218977	3.394718	3.009555
H	5.194837	-0.035050	-1.051659
H	2.984463	-2.352665	1.785597
H	3.945399	-2.357807	-0.705777
H	5.131247	-1.981063	0.548313
H	5.448104	0.636055	1.236092
H	4.059504	1.613944	0.801717
H	2.710962	0.344732	2.300490
H	4.152829	-0.530867	2.772972
H	-0.338914	-2.115686	-2.341498
H	-1.678340	2.368834	-0.240335
H	-1.886169	1.595807	1.328415
H	-2.627323	-2.999359	-2.039257
H	0.265971	3.381315	-0.475415
H	1.709585	2.733843	0.301528
H	0.826746	4.800458	1.380734
H	-0.705364	3.996535	1.709670
H	2.766034	2.750839	2.313155
H	2.590587	4.418705	2.884222
H	2.451261	3.066774	4.022824
H	2.292029	1.249793	-2.407673

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	1.334708
F2	C25	1.334075
F3	C25	1.340177
O4	C15	1.300029
O4	H48	1.004654
O5	C16	1.222181
O6	C18	1.239070
O7	C26	1.412516
O7	C22	1.403185
O8	C27	1.410655
O8	C28	1.410564
N9	C24	1.323133
N9	C20	1.322027
C10	C15	1.488451
C10	C12	1.523707
C10	H29	1.089725
C10	C13	1.547736
C11	C16	1.508770
C11	C14	1.548870
C11	H30	1.089659
C11	C12	1.524622
C12	H31	1.091058
C12	H32	1.091028
C13	H33	1.089839
C13	H34	1.090651
C13	C14	1.540167
C14	H36	1.089585
C14	H35	1.091347
C15	C17	1.388691
C16	C17	1.460617
C17	C18	1.442783
C18	C19	1.493809
C19	C21	1.383770
C19	C20	1.395533
C20	C22	1.501300
C21	H37	1.082539
C21	C23	1.385732
C22	H38	1.098362
C22	H39	1.094623
C23	H40	1.080314
C23	C24	1.380651
C24	C25	1.501979
C26	C27	1.515835
C26	H41	1.096778
C26	H42	1.093058
C27	H43	1.098718
C27	H44	1.093478
C28	H46	1.096518
C28	H47	1.090054
C28	H45	1.094908

Solvation input


CPCM Dielectric	-0.05323373Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65523189	Eh
Nuclear Repulsion	2868.01558205	Eh
Electronic Energy	-4334.67081394	Eh
One Electron Energy	-7715.41930928	Eh
Two Electron Energy	3380.74849533	Eh
Potential Energy	-2927.52411521	Eh
Kinetic Energy	1460.86888332	Eh
Virial Ratio	2.00396090
Dispersion correction	-0.028383442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.68215	-47.35056	4.33158
y	24.71033	-23.76658	0.94375
z	14.83385	-15.81196	-0.97812
μ [Debye]			11.53931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65523189	Eh
Final Single Point Energy	-1466.68361533
CPCM Dielectric	-0.05323373	Eh
Nuclear Repulsion	2868.01558205	Eh
Dispersion correction	-0.028383442	Eh

Report data

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