bicyclopyrone_CONF894_water

Title:	bicyclopyrone_CONF894_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376941
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_CONF894_water
F	-5.023564	-1.967498	-0.961963
F	-4.773478	-3.182626	0.794621
F	-5.522325	-1.172530	0.969798
O	0.759517	-1.473053	-1.136609
O	2.962772	1.329320	1.927056
O	0.453643	1.356186	1.868355
O	-0.180671	1.678519	-1.116845
O	1.719858	3.580389	-0.239104
N	-2.960512	-0.366944	-0.276872
C	3.131230	-1.578259	-0.939290
C	4.217097	-0.164675	0.583328
C	4.036969	-1.649238	0.283977
C	3.813330	-0.493885	-1.807078
C	4.545104	0.422466	-0.809937
C	1.758180	-1.087356	-0.546606
C	2.909447	0.381199	1.039380
C	1.711604	-0.092710	0.521861
C	0.473833	0.438022	1.041085
C	-0.825281	-0.243262	0.751781
C	-1.777335	0.213783	-0.159012
C	-1.135349	-1.348923	1.527283
C	-1.546199	1.382333	-1.069199
C	-2.371086	-1.958703	1.396137
C	-3.247966	-1.412283	0.480055
C	-4.643791	-1.943650	0.315036
C	0.111549	2.858990	-1.834380
C	1.542788	3.259109	-1.599339
C	2.962128	4.189870	0.018919
H	3.026334	-2.524362	-1.469386
H	4.985197	0.059192	1.322835
H	3.609818	-2.210261	1.116213
H	4.996413	-2.100266	0.026974
H	4.521011	-0.974960	-2.481653
H	3.100121	0.048252	-2.429552
H	4.251027	1.467507	-0.901056
H	5.623889	0.380924	-0.955154
H	-0.415147	-1.737343	2.236307
H	-1.942587	1.142440	-2.063645
H	-2.125465	2.240276	-0.698997
H	-2.622444	-2.819263	1.998906
H	-0.555423	3.672730	-1.522821
H	-0.040440	2.706937	-2.909111
H	2.228937	2.458687	-1.909768
H	1.753371	4.124520	-2.241317
H	3.019098	4.402144	1.085252
H	3.807146	3.548398	-0.251583
H	3.071260	5.134867	-0.525396
H	2.023756	1.622475	2.114722

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	1.332487
F2	C25	1.334872
F3	C25	1.339836
O4	C15	1.222372
O5	H48	1.001454
O5	C16	1.299902
O6	C18	1.236045
O7	C22	1.398093
O7	C26	1.412006
O8	C28	1.407579
O8	C27	1.408834
N9	C24	1.322234
N9	C20	1.323270
C10	C15	1.510117
C10	C13	1.547315
C10	H29	1.089548
C10	C12	1.523740
C11	H30	1.089479
C11	C12	1.525118
C11	C16	1.488593
C11	C14	1.547097
C12	H31	1.090789
C12	H32	1.090876
C13	H33	1.089632
C13	H34	1.090896
C13	C14	1.539312
C14	H36	1.089307
C14	H35	1.089447
C15	C17	1.460518
C16	C17	1.388252
C17	C18	1.443380
C18	C19	1.495173
C19	C21	1.385652
C19	C20	1.394576
C20	C22	1.499124
C21	C23	1.384224
C21	H37	1.082717
C22	H39	1.099393
C22	H38	1.097085
C23	H40	1.080312
C23	C24	1.380833
C24	C25	1.502634
C26	H42	1.096023
C26	C27	1.504588
C26	H41	1.097312
C27	H44	1.097915
C27	H43	1.099019
C28	H46	1.094858
C28	H45	1.088748
C28	H47	1.095996

Solvation input


CPCM Dielectric	-0.05260374Eh
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	-1466.65775492	Eh
Nuclear Repulsion	2884.04470686	Eh
Electronic Energy	-4350.70246178	Eh
One Electron Energy	-7748.58792264	Eh
Two Electron Energy	3397.88546086	Eh
Potential Energy	-2927.53973098	Eh
Kinetic Energy	1460.88197606	Eh
Virial Ratio	2.00395362
Dispersion correction	-0.028547478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.37405	-50.04105	4.33301
y	24.78868	-24.17392	0.61476
z	-11.01963	10.83433	-0.18530
μ [Debye]			11.13390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65775492	Eh
Final Single Point Energy	-1466.6863024
CPCM Dielectric	-0.05260374	Eh
Nuclear Repulsion	2884.04470686	Eh
Dispersion correction	-0.028547478	Eh

Report data

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