bicyclopyrone_CONF827_water

Title:	bicyclopyrone_CONF827_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376957
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_CONF827_water
F	-4.777491	-3.133933	-0.890109
F	-4.710004	-2.321034	1.102581
F	-5.517810	-1.151710	-0.506108
O	0.701891	-1.189508	1.366722
O	3.016085	1.343425	-1.850393
O	0.515332	1.248694	-1.974129
O	-0.388722	1.955486	0.886912
O	2.020085	3.472741	0.355216
N	-3.005844	-0.240709	0.067602
C	3.087550	-1.220244	1.329228
C	4.224980	0.147573	-0.203952
C	4.014562	-0.008505	1.298062
C	3.748782	-2.190908	0.321583
C	4.547257	-1.297819	-0.647751
C	1.727091	-0.811656	0.819924
C	2.933544	0.545674	-0.828724
C	1.722977	0.048716	-0.362406
C	0.512447	0.430944	-1.045645
C	-0.780390	-0.259849	-0.757674
C	-1.836022	0.355649	-0.083598
C	-0.980772	-1.523721	-1.284705
C	-1.716592	1.732034	0.496910
C	-2.213128	-2.140945	-1.135645
C	-3.188461	-1.445293	-0.450311
C	-4.553251	-2.019253	-0.192454
C	-0.162340	3.286399	1.302340
C	1.301972	3.504177	1.566870
C	3.376353	3.805227	0.536895
H	2.975142	-1.661142	2.319210
H	5.003159	0.859268	-0.478713
H	3.591161	0.877876	1.774158
H	4.962414	-0.235235	1.788392
H	4.413877	-2.863913	0.861844
H	3.016659	-2.815712	-0.190952
H	4.302533	-1.477524	-1.694336
H	5.619406	-1.459043	-0.536982
H	-0.182476	-2.030343	-1.811945
H	-2.033657	2.466238	-0.257817
H	-2.408285	1.828327	1.341670
H	-2.382347	-3.126856	-1.543426
H	-0.717478	3.499275	2.223449
H	-0.515173	3.994164	0.541220
H	1.409412	4.479395	2.058949
H	1.680306	2.748695	2.269366
H	3.495013	4.822022	0.928177
H	3.882562	3.120920	1.226001
H	3.873961	3.752337	-0.429901
H	2.084340	1.524557	-2.170172

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	1.333986
F2	C25	1.338939
F3	C25	1.334685
O4	C15	1.221800
O5	H48	1.001607
O5	C16	1.298856
O6	C18	1.237257
O7	C26	1.412501
O7	C22	1.401881
O8	C28	1.408196
O8	C27	1.408822
N9	C20	1.321737
N9	C24	1.323860
C10	C15	1.509034
C10	C12	1.525986
C10	H29	1.089537
C10	C13	1.547503
C11	H30	1.089755
C11	C16	1.488836
C11	C14	1.545955
C11	C12	1.524691
C12	H32	1.090987
C12	H31	1.091608
C13	H34	1.090448
C13	C14	1.541032
C13	H33	1.089573
C14	H35	1.089736
C14	H36	1.089847
C15	C17	1.462245
C16	C17	1.389206
C17	C18	1.441630
C18	C19	1.493837
C19	C20	1.395556
C19	C21	1.383939
C20	C22	1.498562
C21	H37	1.082555
C21	C23	1.386321
C22	H38	1.099636
C22	H39	1.096052
C23	H40	1.080250
C23	C24	1.380177
C24	C25	1.502855
C26	C27	1.503866
C26	H41	1.096329
C26	H42	1.097600
C27	H44	1.098813
C27	H43	1.097604
C28	H45	1.095926
C28	H46	1.095167
C28	H47	1.088626

Solvation input


CPCM Dielectric	-0.05188324Eh
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	-1466.65899172	Eh
Nuclear Repulsion	2882.87045028	Eh
Electronic Energy	-4349.52944200	Eh
One Electron Energy	-7746.25002667	Eh
Two Electron Energy	3396.72058467	Eh
Potential Energy	-2927.53825433	Eh
Kinetic Energy	1460.87926262	Eh
Virial Ratio	2.00395634
Dispersion correction	-0.028475852	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.50565	-49.30468	4.20097
y	22.98570	-22.40380	0.58190
z	8.27197	-8.18584	0.08613
μ [Debye]			10.78220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65899172	Eh
Final Single Point Energy	-1466.68746757
CPCM Dielectric	-0.05188324	Eh
Nuclear Repulsion	2882.87045028	Eh
Dispersion correction	-0.028475852	Eh

Report data

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