bicyclopyrone_CONF615_water

Title:	bicyclopyrone_CONF615_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376991
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_CONF615_water
F	-5.407264	-0.797812	0.174304
F	-4.639269	-2.359474	-1.085837
F	-4.980840	-2.733836	1.006162
O	1.043167	-2.272449	-0.310723
O	3.104394	1.472399	1.654071
O	0.647222	1.206697	1.911199
O	0.335101	1.230448	-1.352100
O	0.398882	4.744907	-0.662057
N	-2.511278	-0.789836	-0.571856
C	3.350962	-1.836817	-0.732333
C	4.381274	-0.008423	0.321972
C	4.454738	-1.530064	0.275376
C	3.618628	-0.810293	-1.860035
C	4.324018	0.377113	-1.176717
C	2.004553	-1.542779	-0.117850
C	3.085520	0.392160	0.933424
C	1.919479	-0.322735	0.681865
C	0.674116	0.215773	1.166222
C	-0.653719	-0.396355	0.855477
C	-1.287473	-0.320274	-0.389710
C	-1.344257	-0.969800	1.910288
C	-0.626691	0.246390	-1.620243
C	-2.614837	-1.483391	1.705565
C	-3.146752	-1.363049	0.438229
C	-4.545464	-1.823309	0.130783
C	-0.211388	2.508207	-1.094175
C	0.944195	3.472365	-0.919811
C	1.392130	5.729353	-0.492535
H	3.358516	-2.864600	-1.094004
H	5.206655	0.468051	0.850036
H	4.305817	-2.002325	1.247749
H	5.424919	-1.848159	-0.109328
H	4.266865	-1.266813	-2.607502
H	2.703898	-0.512752	-2.374042
H	3.812642	1.326306	-1.342796
H	5.343709	0.494674	-1.543011
H	-0.890316	-1.035015	2.890583
H	-0.116081	-0.566895	-2.143604
H	-1.405136	0.617099	-2.296416
H	-3.156571	-1.943821	2.518919
H	-0.836895	2.500775	-0.192689
H	-0.845178	2.826194	-1.931426
H	1.591180	3.147754	-0.093333
H	1.562184	3.485612	-1.828414
H	2.010516	5.846598	-1.389681
H	0.894757	6.677654	-0.291752
H	2.055794	5.501486	0.349213
H	2.161435	1.646160	1.956209

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	1.340238
F2	C25	1.332830
F3	C25	1.336002
O4	C15	1.222244
O5	C16	1.298693
O5	H48	1.005312
O6	C18	1.240018
O7	C22	1.401897
O7	C26	1.413451
O8	C27	1.408249
O8	C28	1.408692
N9	C20	1.323391
N9	C24	1.323885
C10	C15	1.508928
C10	H29	1.089587
C10	C13	1.548260
C10	C12	1.525745
C11	C14	1.548543
C11	C12	1.524126
C11	C16	1.487723
C11	H30	1.089556
C12	H32	1.091070
C12	H31	1.091200
C13	C14	1.540919
C13	H33	1.089646
C13	H34	1.090626
C14	H35	1.090896
C14	H36	1.089845
C15	C17	1.461263
C16	C17	1.390686
C17	C18	1.440667
C18	C19	1.494794
C19	C20	1.399258
C19	C21	1.385030
C20	C22	1.507300
C21	C23	1.385663
C21	H37	1.082263
C22	H39	1.095724
C22	H38	1.093646
C23	H40	1.080285
C23	C24	1.379694
C24	C25	1.504247
C26	C27	1.515050
C26	H42	1.097176
C26	H41	1.097265
C27	H43	1.098648
C27	H44	1.098929
C28	H45	1.095910
C28	H47	1.095862
C28	H46	1.089481

Solvation input


CPCM Dielectric	-0.04335818Eh
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	-1466.65607874	Eh
Nuclear Repulsion	2853.97683212	Eh
Electronic Energy	-4320.63291087	Eh
One Electron Energy	-7686.85424306	Eh
Two Electron Energy	3366.22133220	Eh
Potential Energy	-2927.48113772	Eh
Kinetic Energy	1460.82505897	Eh
Virial Ratio	2.00399159
Dispersion correction	-0.027866451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.35251	-45.40395	3.94856
y	26.32499	-25.62683	0.69816
z	-9.08890	9.47523	0.38634
μ [Debye]			10.23932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65607874	Eh
Final Single Point Energy	-1466.68394519
CPCM Dielectric	-0.04335818	Eh
Nuclear Repulsion	2853.97683212	Eh
Dispersion correction	-0.027866451	Eh

Report data

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