bicyclopyrone_CONF1580_water

Title:	bicyclopyrone_CONF1580_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377013
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_CONF1580_water
F	-5.154584	-0.961929	0.063383
F	-4.981557	-2.525138	-1.404319
F	-4.229013	-2.828130	0.589227
O	3.477491	0.860535	-1.978204
O	0.806892	-1.902416	0.739399
O	1.080593	0.631301	-2.553092
O	0.022372	1.945016	-0.035715
O	-0.372890	3.686655	2.340324
N	-2.511622	-0.456015	0.001721
C	4.434628	-0.228540	-0.106245
C	3.102372	-1.572602	1.280748
C	4.318104	-1.674417	0.365072
C	4.303473	0.568619	1.212634
C	3.403152	-0.302199	2.109484
C	3.258035	0.080346	-0.965561
C	1.857242	-1.344924	0.456317
C	1.992952	-0.422737	-0.670779
C	0.894597	-0.034398	-1.524458
C	-0.498213	-0.498311	-1.256263
C	-1.290910	-0.001217	-0.216705
C	-1.044946	-1.435399	-2.113390
C	-0.801038	1.078670	0.704183
C	-2.329140	-1.905883	-1.883281
C	-3.002777	-1.396071	-0.792867
C	-4.352071	-1.922784	-0.391957
C	1.012920	2.647933	0.685518
C	0.517716	3.944884	1.279505
C	-0.963349	4.861711	2.845784
H	5.353859	-0.003107	-0.645957
H	2.949431	-2.450693	1.907562
H	4.197128	-2.389793	-0.449786
H	5.205304	-1.957152	0.933992
H	5.296856	0.683207	1.645677
H	3.905848	1.571415	1.055533
H	2.494204	0.214405	2.421069
H	3.928448	-0.590643	3.019595
H	-0.470297	-1.820993	-2.945525
H	-1.665814	1.592059	1.133507
H	-0.249572	0.624369	1.538718
H	-2.764334	-2.648091	-2.536608
H	1.805911	2.886559	-0.027323
H	1.450942	2.012827	1.465324
H	1.387904	4.516787	1.631152
H	0.034364	4.548402	0.498957
H	-1.567687	5.375417	2.089408
H	-1.613186	4.582753	3.674393
H	-0.214566	5.570073	3.217963
H	2.598749	0.974909	-2.460294

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	1.332143
F2	C25	1.335650
F3	C25	1.340715
O4	C15	1.297036
O4	H48	1.008801
O5	C16	1.222362
O6	C18	1.239289
O7	C22	1.405706
O7	C26	1.412606
O8	C28	1.408861
O8	C27	1.408971
N9	C20	1.320867
N9	C24	1.325258
C10	C15	1.489364
C10	C12	1.525214
C10	H29	1.089539
C10	C13	1.546643
C11	C16	1.510587
C11	C14	1.546349
C11	H30	1.089647
C11	C12	1.525396
C12	H31	1.091051
C12	H32	1.091207
C13	H34	1.090131
C13	H33	1.089709
C13	C14	1.540533
C14	H36	1.089696
C14	H35	1.090941
C15	C17	1.392991
C16	C17	1.462598
C17	C18	1.444285
C18	C19	1.492335
C19	C20	1.398625
C19	C21	1.382649
C20	C22	1.501388
C21	H37	1.082291
C21	C23	1.386888
C22	H39	1.098614
C22	H38	1.093492
C23	C24	1.379383
C23	H40	1.080325
C24	C25	1.502914
C26	H41	1.092666
C26	H42	1.096960
C26	C27	1.510010
C27	H44	1.098689
C27	H43	1.099070
C28	H47	1.095888
C28	H45	1.096003
C28	H46	1.089357

Solvation input


CPCM Dielectric	-0.04930193Eh
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	-1466.65577834	Eh
Nuclear Repulsion	2849.77650872	Eh
Electronic Energy	-4316.43228707	Eh
One Electron Energy	-7678.94329981	Eh
Two Electron Energy	3362.51101275	Eh
Potential Energy	-2927.50739672	Eh
Kinetic Energy	1460.85161838	Eh
Virial Ratio	2.00397313
Dispersion correction	-0.027570363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.16035	-39.94005	4.22030
y	28.34315	-27.22423	1.11891
z	17.12333	-16.84368	0.27965
μ [Debye]			11.12052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65577834	Eh
Final Single Point Energy	-1466.68334871
CPCM Dielectric	-0.04930193	Eh
Nuclear Repulsion	2849.77650872	Eh
Dispersion correction	-0.027570363	Eh

Report data

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