bicyclopyrone_CONF1156_water

Title:	bicyclopyrone_CONF1156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377036
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_CONF1156_water
F	4.843781	2.795870	0.964783
F	5.313949	0.695742	0.920798
F	4.699871	1.699152	-0.877928
O	-0.862177	1.937593	-0.712893
O	-3.393066	-0.842458	2.106498
O	-0.989799	-0.673351	2.540718
O	0.065820	-2.065102	0.036015
O	-0.255028	-3.097367	-2.799072
N	2.525656	0.342672	-0.028991
C	-3.163138	1.545141	-1.195278
C	-4.459390	0.211378	0.252799
C	-4.345652	1.652061	-0.235312
C	-3.471564	0.253143	-1.988063
C	-4.360798	-0.596557	-1.059847
C	-1.891574	1.354906	-0.408344
C	-3.272736	-0.113716	1.108233
C	-1.982539	0.428103	0.724049
C	-0.879339	0.062733	1.478604
C	0.509445	0.501839	1.211275
C	1.281738	-0.046512	0.181210
C	1.078001	1.452502	2.037738
C	0.727247	-1.094001	-0.741068
C	2.381759	1.865029	1.802404
C	3.050714	1.280350	0.747600
C	4.481128	1.625942	0.435020
C	-1.041119	-2.701064	-0.569366
C	-0.684551	-3.731167	-1.615448
C	0.196945	-4.012395	-3.769420
H	-3.046463	2.412127	-1.844855
H	-5.371250	-0.003449	0.809431
H	-4.194635	2.376119	0.567496
H	-5.249535	1.936921	-0.776506
H	-4.004242	0.515925	-2.901593
H	-2.564101	-0.270368	-2.294463
H	-3.973475	-1.603887	-0.902802
H	-5.363386	-0.704678	-1.473443
H	0.510335	1.888844	2.849100
H	0.040797	-0.617053	-1.452134
H	1.548172	-1.522406	-1.322046
H	2.837696	2.613523	2.433982
H	-1.722692	-1.956702	-0.998902
H	-1.575811	-3.207542	0.236242
H	0.089072	-4.408077	-1.227457
H	-1.577027	-4.343911	-1.806725
H	-0.588210	-4.716634	-4.067398
H	0.502269	-3.446881	-4.649190
H	1.056356	-4.593478	-3.416250
H	-1.978926	-0.907669	2.628301

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	1.334503
F2	C25	1.339718
F3	C25	1.333057
O4	C15	1.221447
O5	C16	1.241804
O6	H48	1.020269
O6	C18	1.296961
O7	C22	1.408681
O7	C26	1.412886
O8	C27	1.409666
O8	C28	1.408237
N9	C20	1.320220
N9	C24	1.325903
C10	C15	1.507425
C10	C13	1.546898
C10	H29	1.089600
C10	C12	1.526861
C11	H30	1.089715
C11	C12	1.525371
C11	C16	1.498533
C11	C14	1.544513
C12	H31	1.091589
C12	H32	1.091348
C13	H33	1.089650
C13	H34	1.091528
C13	C14	1.540880
C14	H36	1.089924
C14	H35	1.090594
C15	C17	1.466135
C16	C17	1.451128
C17	C18	1.385604
C18	C19	1.480878
C19	C20	1.399342
C19	C21	1.382048
C20	C22	1.501762
C21	C23	1.387568
C21	H37	1.082103
C22	H39	1.093153
C22	H38	1.097410
C23	H40	1.080284
C23	C24	1.379116
C24	C25	1.504402
C26	H42	1.091522
C26	H41	1.096867
C26	C27	1.510808
C27	H43	1.098743
C27	H44	1.099343
C28	H46	1.089506
C28	H47	1.095889
C28	H45	1.095998

Solvation input


CPCM Dielectric	-0.04659832Eh
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	-1466.65460728	Eh
Nuclear Repulsion	2856.54236157	Eh
Electronic Energy	-4323.19696885	Eh
One Electron Energy	-7692.04317139	Eh
Two Electron Energy	3368.84620254	Eh
Potential Energy	-2927.49888551	Eh
Kinetic Energy	1460.84427823	Eh
Virial Ratio	2.00397738
Dispersion correction	-0.027954920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.53726	43.09230	-3.44496
y	-24.41106	23.71133	-0.69973
z	-19.25118	18.95055	-0.30063
μ [Debye]			8.96781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65460728	Eh
Final Single Point Energy	-1466.6825622
CPCM Dielectric	-0.04659832	Eh
Nuclear Repulsion	2856.54236157	Eh
Dispersion correction	-0.027954920	Eh

Report data

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