bicyclopyrone_CONF554_water

Title:	bicyclopyrone_CONF554_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376999
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_CONF554_water
F	-4.440560	-2.430862	-1.232576
F	-4.883531	-2.753439	0.849250
F	-5.331132	-0.861310	-0.071082
O	1.029267	-2.287543	-0.274762
O	3.196753	1.456105	1.573617
O	0.736113	1.245497	1.877543
O	0.388472	1.374674	-1.317052
O	0.510319	4.936399	-0.643857
N	-2.424998	-0.730001	-0.651031
C	3.345374	-1.924603	-0.716679
C	4.431184	-0.095833	0.280182
C	4.458145	-1.620160	0.281979
C	3.636609	-0.938387	-1.874664
C	4.394666	0.238346	-1.230394
C	2.009048	-1.575760	-0.109755
C	3.147218	0.359885	0.879356
C	1.960544	-0.329007	0.652158
C	0.733588	0.251088	1.137557
C	-0.603005	-0.335446	0.820088
C	-1.216226	-0.239326	-0.433571
C	-1.304377	-0.933711	1.852427
C	-0.536531	0.370013	-1.632913
C	-2.562086	-1.465633	1.611862
C	-3.066797	-1.340446	0.333742
C	-4.433473	-1.854547	-0.029942
C	-0.192777	2.633663	-1.037302
C	0.954769	3.617622	-0.864750
C	0.037467	5.169514	0.665763
H	3.323455	-2.962187	-1.048418
H	5.269380	0.371734	0.795892
H	4.294519	-2.057033	1.268347
H	5.418162	-1.979887	-0.091414
H	4.255801	-1.436699	-2.619826
H	2.725398	-0.619724	-2.382893
H	3.932149	1.204498	-1.433230
H	5.420382	0.291934	-1.594719
H	-0.867404	-1.012603	2.839488
H	0.014873	-0.417794	-2.154877
H	-1.304766	0.730900	-2.325810
H	-3.110134	-1.949792	2.407012
H	-0.819004	2.586714	-0.137775
H	-0.836343	2.950824	-1.867355
H	1.613948	3.285397	-0.051625
H	1.550316	3.635550	-1.780608
H	-0.124463	6.241747	0.773126
H	-0.909285	4.662261	0.875258
H	0.765533	4.854838	1.422018
H	2.262580	1.655335	1.886483

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	1.333611
F2	C25	1.335492
F3	C25	1.339404
O4	C15	1.222225
O5	C16	1.298519
O5	H48	1.005115
O6	C18	1.239530
O7	C22	1.401693
O7	C26	1.414625
O8	C28	1.411749
O8	C27	1.409079
N9	C20	1.322566
N9	C24	1.324510
C10	C13	1.548667
C10	H29	1.089547
C10	C15	1.508581
C10	C12	1.525865
C11	C16	1.488374
C11	H30	1.089563
C11	C14	1.547530
C11	C12	1.524566
C12	H31	1.091125
C12	H32	1.091081
C13	H33	1.089486
C13	H34	1.090939
C13	C14	1.540920
C14	H35	1.090190
C14	H36	1.089815
C15	C17	1.461936
C16	C17	1.390822
C17	C18	1.441369
C18	C19	1.493750
C19	C20	1.398907
C19	C21	1.384040
C20	C22	1.507216
C21	C23	1.386595
C21	H37	1.082339
C22	H39	1.095687
C22	H38	1.094136
C23	H40	1.080292
C23	C24	1.379854
C24	C25	1.504782
C26	H42	1.097158
C26	H41	1.097048
C26	C27	1.521450
C27	H43	1.098209
C27	H44	1.092609
C28	H45	1.089693
C28	H46	1.094319
C28	H47	1.095912

Solvation input


CPCM Dielectric	-0.04339089Eh
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	-1466.65490307	Eh
Nuclear Repulsion	2862.81429921	Eh
Electronic Energy	-4329.46920227	Eh
One Electron Energy	-7704.18979350	Eh
Two Electron Energy	3374.72059123	Eh
Potential Energy	-2927.47696653	Eh
Kinetic Energy	1460.82206346	Eh
Virial Ratio	2.00399285
Dispersion correction	-0.028260130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.61490	-41.44279	3.17211
y	24.39128	-24.16117	0.23011
z	-4.60191	5.59215	0.99024
μ [Debye]			8.46682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65490307	Eh
Final Single Point Energy	-1466.68316319
CPCM Dielectric	-0.04339089	Eh
Nuclear Repulsion	2862.81429921	Eh
Dispersion correction	-0.028260130	Eh

Report data

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