bicyclopyrone_CONF719_water

Title:	bicyclopyrone_CONF719_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376967
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_CONF719_water
F	-5.470508	-1.331400	-0.869478
F	-4.671035	-3.292499	-0.487593
F	-4.874383	-1.879154	1.121586
O	0.619035	-1.296682	1.288742
O	3.096657	1.263579	-1.785792
O	0.679372	0.902249	-2.241554
O	-0.228302	2.021474	0.442942
O	2.363263	3.349534	0.684864
N	-2.862625	-0.367386	0.211013
C	2.986711	-1.134435	1.512780
C	4.184036	0.283432	0.076389
C	3.808739	0.150419	1.547857
C	3.833379	-2.071380	0.617533
C	4.685445	-1.138369	-0.264544
C	1.664134	-0.843963	0.845257
C	2.950580	0.533268	-0.721198
C	1.729741	-0.023610	-0.362236
C	0.580358	0.259093	-1.187897
C	-0.755538	-0.338333	-0.881891
C	-1.684583	0.199398	0.010879
C	-1.106145	-1.478672	-1.586301
C	-1.446334	1.445092	0.811597
C	-2.338304	-2.072765	-1.368552
C	-3.171993	-1.471366	-0.447350
C	-4.549189	-2.002299	-0.164871
C	-0.095384	3.380682	0.799891
C	1.176344	3.932689	0.196533
C	2.710053	3.767124	1.986311
H	2.795446	-1.561431	2.496835
H	4.923663	1.055517	-0.134923
H	3.255044	1.005037	1.936793
H	4.704978	0.021948	2.156445
H	4.467665	-2.692341	1.249116
H	3.213441	-2.750032	0.030875
H	4.610007	-1.366536	-1.327643
H	5.740269	-1.202459	0.002654
H	-0.414633	-1.917562	-2.294235
H	-2.284249	2.131163	0.632497
H	-1.466193	1.196074	1.881099
H	-2.620447	-2.965869	-1.907138
H	-0.109229	3.499143	1.890580
H	-0.935184	3.966612	0.404653
H	1.166555	3.766124	-0.883541
H	1.179726	5.018489	0.358040
H	2.030989	3.382920	2.753979
H	3.710112	3.391805	2.201001
H	2.729459	4.860137	2.066488
H	2.202442	1.302919	-2.244058

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	1.339927
F2	C25	1.335519
F3	C25	1.332624
O4	C15	1.222238
O5	H48	1.005572
O5	C16	1.299251
O6	C18	1.238405
O7	C22	1.397041
O7	C26	1.411569
O8	C28	1.410110
O8	C27	1.409721
N9	C20	1.322528
N9	C24	1.322090
C10	C12	1.525716
C10	C13	1.547960
C10	C15	1.509692
C10	H29	1.089620
C11	C12	1.524388
C11	H30	1.089870
C11	C16	1.489959
C11	C14	1.545692
C12	H31	1.090056
C12	H32	1.090930
C13	H33	1.089407
C13	H34	1.090440
C13	C14	1.540969
C14	H35	1.089922
C14	H36	1.090026
C15	C17	1.461274
C16	C17	1.389034
C17	C18	1.443163
C18	C19	1.495050
C19	C20	1.396180
C19	C21	1.385457
C20	C22	1.499888
C21	H37	1.082582
C21	C23	1.385127
C22	H38	1.097667
C22	H39	1.098289
C23	H40	1.080423
C23	C24	1.380337
C24	C25	1.502782
C26	H41	1.097191
C26	H42	1.097630
C26	C27	1.511967
C27	H44	1.097751
C27	H43	1.092886
C28	H47	1.096122
C28	H45	1.094557
C28	H46	1.089529

Solvation input


CPCM Dielectric	-0.04615251Eh
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	-1466.65460024	Eh
Nuclear Repulsion	2884.84407437	Eh
Electronic Energy	-4351.49867461	Eh
One Electron Energy	-7750.15247404	Eh
Two Electron Energy	3398.65379943	Eh
Potential Energy	-2927.52973322	Eh
Kinetic Energy	1460.87513298	Eh
Virial Ratio	2.00395617
Dispersion correction	-0.028290648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.47133	-47.23362	3.23771
y	24.69121	-23.50876	1.18245
z	10.72294	-10.32074	0.40220
μ [Debye]			8.82070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65460024	Eh
Final Single Point Energy	-1466.68289089
CPCM Dielectric	-0.04615251	Eh
Nuclear Repulsion	2884.84407437	Eh
Dispersion correction	-0.028290648	Eh

Report data

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