bicyclopyrone_CONF836_water

Title:	bicyclopyrone_CONF836_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376953
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_CONF836_water
F	-4.775221	-2.924952	0.746175
F	-5.193719	-1.041365	1.700360
F	-5.056101	-1.153703	-0.440788
O	0.956754	-1.547445	-1.119761
O	3.440907	0.719617	2.173462
O	0.961463	0.702365	2.380328
O	0.071218	1.988734	-0.215528
O	0.587124	3.979639	-2.209183
N	-2.747821	-0.048867	0.508510
C	3.334018	-1.574360	-1.207619
C	4.554727	-0.411973	0.420737
C	4.384675	-1.822919	-0.131978
C	3.885376	-0.325266	-1.932891
C	4.673801	0.450627	-0.860802
C	2.004631	-1.224684	-0.579307
C	3.300056	-0.034388	1.126913
C	2.055679	-0.445050	0.656549
C	0.881219	-0.030188	1.384552
C	-0.484931	-0.526505	1.048295
C	-1.492686	0.348771	0.636412
C	-0.816418	-1.844311	1.309798
C	-1.207918	1.798478	0.335553
C	-2.133757	-2.254271	1.181016
C	-3.056761	-1.305697	0.787717
C	-4.524899	-1.615117	0.691594
C	0.158004	1.715457	-1.604087
C	-0.265086	2.885241	-2.459862
C	0.238858	5.113139	-2.968705
H	3.186611	-2.414219	-1.886351
H	5.404605	-0.286883	1.091040
H	4.080828	-2.550267	0.622207
H	5.317869	-2.168128	-0.579349
H	4.545961	-0.651391	-2.735981
H	3.098088	0.272157	-2.393025
H	4.301650	1.464424	-0.713102
H	5.726951	0.533668	-1.127239
H	-0.059195	-2.548586	1.629295
H	-2.003293	2.187098	-0.308184
H	-1.248247	2.372125	1.265414
H	-2.411228	-3.277084	1.390224
H	-0.442080	0.843277	-1.884682
H	1.202667	1.469743	-1.809268
H	-0.211517	2.571197	-3.511675
H	-1.312804	3.156258	-2.266090
H	-0.784591	5.446931	-2.762953
H	0.922236	5.919680	-2.704693
H	0.322782	4.929166	-4.046229
H	2.522555	0.927935	2.521124

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	1.334656
F2	C25	1.339448
F3	C25	1.333179
O4	C15	1.222420
O5	H48	1.003811
O5	C16	1.297547
O6	C18	1.238807
O7	C22	1.405730
O7	C26	1.417853
O8	C28	1.408185
O8	C27	1.409542
N9	C24	1.324017
N9	C20	1.322815
C10	C13	1.546044
C10	H29	1.089848
C10	C15	1.511396
C10	C12	1.524029
C11	H30	1.089608
C11	C12	1.524854
C11	C16	1.488440
C11	C14	1.549387
C12	H32	1.090945
C12	H31	1.090941
C13	H33	1.089809
C13	H34	1.090165
C13	C14	1.540454
C14	H35	1.089998
C14	H36	1.089500
C15	C17	1.462113
C16	C17	1.392250
C17	C18	1.442725
C18	C19	1.491900
C19	C21	1.383792
C19	C20	1.396899
C20	C22	1.507733
C21	C23	1.385653
C21	H37	1.082344
C22	H39	1.093316
C22	H38	1.094552
C23	H40	1.080234
C23	C24	1.380729
C24	C25	1.503466
C26	H41	1.095232
C26	C27	1.509884
C26	H42	1.092609
C27	H44	1.099414
C27	H43	1.099001
C28	H47	1.096334
C28	H45	1.095992
C28	H46	1.089595

Solvation input


CPCM Dielectric	-0.04837493Eh
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	-1466.65767091	Eh
Nuclear Repulsion	2830.70193229	Eh
Electronic Energy	-4297.35960320	Eh
One Electron Energy	-7640.92946653	Eh
Two Electron Energy	3343.56986333	Eh
Potential Energy	-2927.50215878	Eh
Kinetic Energy	1460.84448787	Eh
Virial Ratio	2.00397933
Dispersion correction	-0.026443488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.53715	-41.33448	3.20267
y	21.87715	-22.54644	-0.66929
z	-21.40359	20.48296	-0.92063
μ [Debye]			8.63934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65767091	Eh
Final Single Point Energy	-1466.6841144
CPCM Dielectric	-0.04837493	Eh
Nuclear Repulsion	2830.70193229	Eh
Dispersion correction	-0.026443488	Eh

Report data

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