bicyclopyrone_CONF1533_water

Title:	bicyclopyrone_CONF1533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377014
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_CONF1533_water
F	-5.187356	-0.509754	-0.320648
F	-4.896882	-2.592022	-0.791028
F	-4.497722	-1.869610	1.194538
O	3.476759	0.942043	-1.914348
O	1.034367	-2.261459	0.515012
O	1.039168	0.689286	-2.396987
O	0.459386	1.707833	0.532740
O	0.469642	4.362412	1.567059
N	-2.333541	-0.465445	0.352521
C	4.536100	-0.279532	-0.186796
C	3.303181	-1.810390	1.099443
C	4.510932	-1.761928	0.167452
C	4.379333	0.399010	1.194527
C	3.519835	-0.581350	2.016106
C	3.326010	0.039997	-0.992521
C	2.041358	-1.602937	0.299398
C	2.100847	-0.561428	-0.724597
C	0.940756	-0.091921	-1.440971
C	-0.438115	-0.533145	-1.076269
C	-1.090065	-0.106687	0.086373
C	-1.133716	-1.326064	-1.971098
C	-0.420720	0.775162	1.108654
C	-2.432383	-1.714335	-1.676484
C	-2.975471	-1.257611	-0.493599
C	-4.393380	-1.566745	-0.100592
C	-0.179860	2.800320	-0.105575
C	-0.643176	3.861504	0.863145
C	0.107858	5.339616	2.514656
H	5.431324	0.043153	-0.717544
H	3.217485	-2.740414	1.660663
H	4.420817	-2.415686	-0.701629
H	5.421420	-2.035318	0.703008
H	5.369980	0.516812	1.633226
H	3.939960	1.394102	1.123411
H	2.576885	-0.138184	2.339942
H	4.045277	-0.896728	2.917042
H	-0.666461	-1.661496	-2.887873
H	-1.196594	1.249575	1.717980
H	0.172681	0.155994	1.787753
H	-2.982665	-2.342428	-2.362034
H	-1.039844	2.475068	-0.702927
H	0.550666	3.223997	-0.797754
H	-1.141671	4.653168	0.286672
H	-1.395092	3.461834	1.558192
H	1.013866	5.666238	3.025503
H	-0.358468	6.214674	2.047039
H	-0.588721	4.946947	3.265260
H	2.586840	1.073612	-2.357608

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	1.340169
F2	C25	1.334694
F3	C25	1.334157
O4	H48	1.002869
O4	C15	1.298529
O5	C16	1.222363
O6	C18	1.238522
O7	C22	1.405752
O7	C26	1.417607
O8	C28	1.408459
O8	C27	1.408818
N9	C24	1.324960
N9	C20	1.321278
C10	C12	1.524343
C10	C13	1.546948
C10	H29	1.089608
C10	C15	1.488492
C11	C14	1.548467
C11	H30	1.089613
C11	C16	1.508412
C11	C12	1.526309
C12	H31	1.091248
C12	H32	1.091124
C13	H33	1.089824
C13	H34	1.090098
C13	C14	1.541050
C14	H35	1.091064
C14	H36	1.089605
C15	C17	1.390870
C16	C17	1.461795
C17	C18	1.442026
C18	C19	1.492974
C19	C21	1.383221
C19	C20	1.399515
C20	C22	1.506897
C21	H37	1.082275
C21	C23	1.387115
C22	H39	1.093924
C22	H38	1.094681
C23	C24	1.379405
C23	H40	1.080412
C24	C25	1.503491
C26	C27	1.509699
C26	H41	1.096445
C26	H42	1.091917
C27	H43	1.098886
C27	H44	1.099183
C28	H47	1.096730
C28	H46	1.096290
C28	H45	1.090182

Solvation input


CPCM Dielectric	-0.04665188Eh
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	-1466.65707018	Eh
Nuclear Repulsion	2844.87914898	Eh
Electronic Energy	-4311.53621916	Eh
One Electron Energy	-7669.37827711	Eh
Two Electron Energy	3357.84205795	Eh
Potential Energy	-2927.49590735	Eh
Kinetic Energy	1460.83883718	Eh
Virial Ratio	2.00398280
Dispersion correction	-0.026721642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.97656	-38.53764	2.43892
y	25.74026	-24.99226	0.74800
z	12.60152	-12.81950	-0.21798
μ [Debye]			6.50786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65707018	Eh
Final Single Point Energy	-1466.68379182
CPCM Dielectric	-0.04665188	Eh
Nuclear Repulsion	2844.87914898	Eh
Dispersion correction	-0.026721642	Eh

Report data

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