bicyclopyrone_CONF738_water

Title:	bicyclopyrone_CONF738_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376965
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_CONF738_water
F	-4.721325	-3.222870	-0.288817
F	-4.881998	-1.821060	1.335583
F	-5.527196	-1.257738	-0.635383
O	0.864614	-1.637874	1.004713
O	2.930915	1.453147	-1.883568
O	0.440157	1.255836	-1.941090
O	-0.105121	1.460141	1.412856
O	1.994118	3.329440	0.524960
N	-2.885167	-0.309218	0.390103
C	3.218938	-1.287697	1.130150
C	4.230041	0.278256	-0.293453
C	3.993583	0.025353	1.192447
C	4.030710	-2.123670	0.111407
C	4.729510	-1.094068	-0.797134
C	1.835743	-1.031066	0.579038
C	2.913376	0.582784	-0.920573
C	1.747501	-0.044577	-0.496710
C	0.496435	0.367209	-1.080780
C	-0.795567	-0.302038	-0.737917
C	-1.707877	0.249621	0.164472
C	-1.158886	-1.441401	-1.433769
C	-1.416260	1.519078	0.906706
C	-2.398602	-2.016030	-1.202664
C	-3.215262	-1.407971	-0.269919
C	-4.588630	-1.935245	0.040314
C	0.301559	2.648533	2.064131
C	0.782876	3.727327	1.124693
C	2.495209	4.306512	-0.356927
H	3.121631	-1.789641	2.092485
H	4.930174	1.085363	-0.508221
H	3.448495	0.833134	1.684729
H	4.944150	-0.108684	1.710783
H	4.763751	-2.724421	0.649228
H	3.402415	-2.818387	-0.446773
H	4.525810	-1.249650	-1.856275
H	5.811396	-1.131327	-0.670756
H	-0.482570	-1.885014	-2.153239
H	-1.550680	2.367743	0.222418
H	-2.147078	1.640263	1.713459
H	-2.698841	-2.904156	-1.739946
H	1.106710	2.372819	2.749254
H	-0.515101	3.054479	2.671875
H	0.023589	3.955695	0.363669
H	0.923652	4.646032	1.710585
H	2.608675	5.278410	0.136902
H	3.477255	3.986220	-0.701422
H	1.846916	4.445551	-1.229337
H	1.985614	1.593828	-2.183709

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	1.335632
F2	C25	1.332976
F3	C25	1.340331
O4	C15	1.221682
O5	C16	1.298152
O5	H48	1.001733
O6	C18	1.238127
O7	C26	1.414858
O7	C22	1.406679
O8	C28	1.408363
O8	C27	1.408936
N9	C20	1.322582
N9	C24	1.323575
C10	C12	1.525797
C10	C13	1.547793
C10	C15	1.510898
C10	H29	1.089727
C11	C12	1.525703
C11	H30	1.089832
C11	C16	1.489840
C11	C14	1.544810
C12	H31	1.091775
C12	H32	1.090970
C13	H33	1.089726
C13	H34	1.090390
C13	C14	1.540730
C14	H35	1.089715
C14	H36	1.089879
C15	C17	1.462252
C16	C17	1.390146
C17	C18	1.440789
C18	C19	1.494897
C19	C20	1.396762
C19	C21	1.383604
C20	C22	1.499157
C21	H37	1.082512
C21	C23	1.385822
C22	H38	1.098431
C22	H39	1.095277
C23	H40	1.080548
C23	C24	1.380827
C24	C25	1.503463
C26	H41	1.092557
C26	C27	1.509307
C26	H42	1.095937
C27	H44	1.098684
C27	H43	1.099011
C28	H45	1.096051
C28	H47	1.095771
C28	H46	1.088888

Solvation input


CPCM Dielectric	-0.04832816Eh
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	-1466.65600029	Eh
Nuclear Repulsion	2882.93934840	Eh
Electronic Energy	-4349.59534869	Eh
One Electron Energy	-7746.54801928	Eh
Two Electron Energy	3396.95267058	Eh
Potential Energy	-2927.51382483	Eh
Kinetic Energy	1460.85782454	Eh
Virial Ratio	2.00396902
Dispersion correction	-0.028463982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.33395	-47.79945	3.53449
y	25.18315	-23.70611	1.47704
z	3.55920	-4.32363	-0.76443
μ [Debye]			9.92885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65600029	Eh
Final Single Point Energy	-1466.68446428
CPCM Dielectric	-0.04832816	Eh
Nuclear Repulsion	2882.9393484	Eh
Dispersion correction	-0.028463982	Eh

Report data

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