bicyclopyrone_CONF528_water

Title:	bicyclopyrone_CONF528_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377001
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_CONF528_water
F	-4.598715	-2.283924	-1.125941
F	-5.006705	-2.679453	0.949658
F	-5.394806	-0.731778	0.125985
O	0.953748	-2.230089	-0.370307
O	3.147498	1.406818	1.651631
O	0.719140	1.072888	2.116334
O	0.142662	1.642811	-0.955678
O	1.027176	4.504794	-1.155947
N	-2.526530	-0.632477	-0.497223
C	3.247740	-1.806776	-0.869593
C	4.345957	-0.025818	0.197594
C	4.391810	-1.547591	0.106239
C	3.490084	-0.750016	-1.975440
C	4.257391	0.395437	-1.287544
C	1.929898	-1.515232	-0.195868
C	3.081352	0.366678	0.878039
C	1.895718	-0.326072	0.653813
C	0.689392	0.172696	1.265452
C	-0.655251	-0.393190	0.947218
C	-1.305850	-0.178318	-0.273750
C	-1.329091	-1.075297	1.943450
C	-0.643885	0.569823	-1.402387
C	-2.603864	-1.563935	1.697288
C	-3.147212	-1.316887	0.454140
C	-4.539600	-1.761746	0.100649
C	-0.611249	2.768041	-0.546198
C	0.302915	3.890061	-0.113144
C	2.216728	3.844939	-1.533300
H	3.226248	-2.822778	-1.262454
H	5.196006	0.420211	0.712993
H	4.268961	-2.045483	1.069450
H	5.342526	-1.868983	-0.321601
H	4.091168	-1.196834	-2.766709
H	2.560254	-0.414201	-2.436631
H	3.782642	1.367587	-1.419668
H	5.270899	0.479291	-1.679314
H	-0.864280	-1.245754	2.905804
H	0.020287	-0.108560	-1.945538
H	-1.413678	0.896854	-2.110315
H	-3.135675	-2.106571	2.464985
H	-1.262651	2.520929	0.302642
H	-1.263039	3.104387	-1.363046
H	-0.331229	4.663453	0.326993
H	0.980464	3.541649	0.677257
H	2.041769	3.006034	-2.211276
H	2.848326	4.567341	-2.051063
H	2.770540	3.475482	-0.663292
H	2.234453	1.551608	2.043065

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	1.334424
F2	C25	1.334612
F3	C25	1.338975
O4	C15	1.222423
O5	C16	1.297964
O5	H48	1.003910
O6	C18	1.239044
O7	C26	1.414991
O7	C22	1.403392
O8	C28	1.411679
O8	C27	1.410634
N9	C20	1.321461
N9	C24	1.326181
C10	C13	1.548667
C10	H29	1.089524
C10	C15	1.508513
C10	C12	1.525884
C11	C16	1.488719
C11	C12	1.525202
C11	C14	1.546265
C11	H30	1.089569
C12	H32	1.090963
C12	H31	1.091221
C13	H33	1.089521
C13	H34	1.090895
C13	C14	1.540787
C14	H35	1.089917
C14	H36	1.089823
C15	C17	1.461926
C16	C17	1.391369
C17	C18	1.441560
C18	C19	1.493173
C19	C20	1.400076
C19	C21	1.382682
C20	C22	1.507227
C21	C23	1.387231
C21	H37	1.082234
C22	H38	1.093774
C22	H39	1.095761
C23	H40	1.080109
C23	C24	1.379013
C24	C25	1.503862
C26	C27	1.510682
C26	H41	1.098143
C26	H42	1.097816
C27	H44	1.097815
C27	H43	1.092700
C28	H46	1.090348
C28	H45	1.092714
C28	H47	1.095500

Solvation input


CPCM Dielectric	-0.04449947Eh
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	-1466.65627822	Eh
Nuclear Repulsion	2883.86084210	Eh
Electronic Energy	-4350.51712031	Eh
One Electron Energy	-7746.21698525	Eh
Two Electron Energy	3395.69986493	Eh
Potential Energy	-2927.49773461	Eh
Kinetic Energy	1460.84145639	Eh
Virial Ratio	2.00398046
Dispersion correction	-0.029369173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.39241	-44.98495	3.40746
y	22.04672	-22.02471	0.02201
z	-9.20059	9.92818	0.72759
μ [Debye]			8.85649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65627822	Eh
Final Single Point Energy	-1466.68564739
CPCM Dielectric	-0.04449947	Eh
Nuclear Repulsion	2883.8608421	Eh
Dispersion correction	-0.029369173	Eh

Report data

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