bicyclopyrone_CONF558_water

Title:	bicyclopyrone_CONF558_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376998
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_CONF558_water
F	-4.859018	-2.706083	0.897679
F	-5.318837	-0.827473	-0.044267
F	-4.423832	-2.406918	-1.189173
O	1.035601	-2.351801	-0.017011
O	3.217254	1.542127	1.467788
O	0.752721	1.372883	1.787683
O	0.432739	1.317673	-1.373024
O	0.414548	4.920273	-0.951794
N	-2.378418	-0.758343	-0.648866
C	3.348854	-2.032187	-0.507160
C	4.446459	-0.128518	0.323736
C	4.462923	-1.646926	0.462377
C	3.641100	-1.150992	-1.746779
C	4.420642	0.065392	-1.210683
C	2.015152	-1.626274	0.069699
C	3.162706	0.388266	0.874353
C	1.971973	-0.310610	0.706928
C	0.747010	0.320407	1.133467
C	-0.591095	-0.273536	0.837606
C	-1.170809	-0.263144	-0.434934
C	-1.324510	-0.786738	1.893022
C	-0.452514	0.265043	-1.650266
C	-2.581084	-1.322964	1.658027
C	-3.050939	-1.289930	0.360566
C	-4.415684	-1.816059	0.005197
C	-0.199061	2.570538	-1.194037
C	0.906414	3.602595	-1.025735
C	-0.209091	5.237631	0.274181
H	3.322584	-3.094727	-0.746641
H	5.286071	0.377780	0.798972
H	4.295042	-1.993015	1.483341
H	5.421090	-2.044492	0.124129
H	4.243947	-1.717850	-2.455476
H	2.728099	-0.862548	-2.269893
H	3.978842	1.017475	-1.504729
H	5.448723	0.063473	-1.572350
H	-0.913459	-0.794540	2.894199
H	0.141316	-0.544672	-2.085065
H	-1.197474	0.551451	-2.400823
H	-3.156600	-1.741532	2.471013
H	-0.866312	2.553588	-0.323321
H	-0.810885	2.818797	-2.070447
H	1.514500	3.361411	-0.143648
H	1.565219	3.563626	-1.896520
H	0.419178	4.971251	1.131556
H	-0.372081	6.315023	0.292051
H	-1.179441	4.747408	0.398573
H	2.284490	1.773129	1.760757

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	1.336118
F2	C25	1.339938
F3	C25	1.332554
O4	C15	1.222059
O5	C16	1.298667
O5	H48	1.004610
O6	C18	1.239249
O7	C22	1.403056
O7	C26	1.414524
O8	C28	1.411615
O8	C27	1.408430
N9	C20	1.322614
N9	C24	1.324320
C10	C13	1.548731
C10	H29	1.089510
C10	C15	1.508739
C10	C12	1.526295
C11	C16	1.489385
C11	H30	1.089557
C11	C14	1.546838
C11	C12	1.524813
C12	H31	1.091022
C12	H32	1.091125
C13	H33	1.089497
C13	H34	1.091063
C13	C14	1.540998
C14	H35	1.090006
C14	H36	1.089843
C15	C17	1.462497
C16	C17	1.390793
C17	C18	1.442447
C18	C19	1.493595
C19	C20	1.398404
C19	C21	1.383899
C20	C22	1.507303
C21	C23	1.386268
C21	H37	1.082303
C22	H39	1.095596
C22	H38	1.094222
C23	H40	1.080446
C23	C24	1.380312
C24	C25	1.505200
C26	H42	1.097295
C26	H41	1.097113
C26	C27	1.521691
C27	H43	1.098187
C27	H44	1.092616
C28	H46	1.089798
C28	H45	1.095797
C28	H47	1.094245

Solvation input


CPCM Dielectric	-0.04361722Eh
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	-1466.65486764	Eh
Nuclear Repulsion	2860.61996346	Eh
Electronic Energy	-4327.27483110	Eh
One Electron Energy	-7699.79526480	Eh
Two Electron Energy	3372.52043370	Eh
Potential Energy	-2927.47121440	Eh
Kinetic Energy	1460.81634676	Eh
Virial Ratio	2.00399675
Dispersion correction	-0.028118394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.88650	-40.80197	3.08453
y	23.62927	-23.37995	0.24932
z	-5.53396	6.49814	0.96418
μ [Debye]			8.23877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65486764	Eh
Final Single Point Energy	-1466.68298604
CPCM Dielectric	-0.04361722	Eh
Nuclear Repulsion	2860.61996346	Eh
Dispersion correction	-0.028118394	Eh

Report data

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