bicyclopyrone_CONF651_water

Title:	bicyclopyrone_CONF651_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376980
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_CONF651_water
F	-4.914227	-2.757874	-0.981193
F	-4.617333	-2.269487	1.093249
F	-5.337250	-0.773213	-0.270246
O	0.987129	-1.979094	0.824361
O	3.213968	1.382705	-1.598442
O	0.805541	0.982108	-2.072943
O	0.075924	1.782044	0.932218
O	1.242961	4.365608	1.076006
N	-2.565421	-0.556550	0.463531
C	3.293930	-1.547960	1.240734
C	4.379724	0.160991	0.058561
C	4.014797	-0.226788	1.486592
C	4.226912	-2.271830	0.238712
C	4.974274	-1.150191	-0.507010
C	1.963918	-1.287270	0.575628
C	3.125572	0.466884	-0.681844
C	1.943061	-0.214851	-0.415201
C	0.755923	0.173561	-1.134950
C	-0.586997	-0.410028	-0.840939
C	-1.343993	-0.083335	0.289855
C	-1.150009	-1.238644	-1.795201
C	-0.813734	0.799729	1.388859
C	-2.424396	-1.749263	-1.596779
C	-3.081938	-1.371075	-0.445379
C	-4.490614	-1.803621	-0.151160
C	-0.560392	2.885254	0.316352
C	0.488020	3.918066	-0.027296
C	0.515679	5.162480	1.983774
H	3.122753	-2.134479	2.143021
H	5.067508	1.002471	-0.021844
H	3.401718	0.519376	1.994592
H	4.918152	-0.383907	2.077768
H	4.924410	-2.899933	0.792195
H	3.677161	-2.929210	-0.435357
H	4.878087	-1.219407	-1.590351
H	6.039678	-1.169089	-0.278908
H	-0.596897	-1.505102	-2.686520
H	-1.661417	1.239657	1.926387
H	-0.269667	0.179906	2.107291
H	-2.869592	-2.405442	-2.330326
H	-1.328893	3.297553	0.982706
H	-1.071310	2.596389	-0.611251
H	1.203493	3.495748	-0.736435
H	-0.014986	4.753813	-0.531330
H	0.017288	6.000295	1.483092
H	-0.242112	4.598644	2.537020
H	1.223340	5.568563	2.706070
H	2.315501	1.450345	-2.042276

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	1.333792
F2	C25	1.334782
F3	C25	1.338923
O4	C15	1.222541
O5	H48	1.004394
O5	C16	1.298728
O6	C18	1.239371
O7	C26	1.414659
O7	C22	1.401769
O8	C28	1.409960
O8	C27	1.409789
N9	C24	1.325277
N9	C20	1.321356
C10	C12	1.524989
C10	C15	1.509721
C10	H29	1.089692
C10	C13	1.548706
C11	C12	1.524079
C11	H30	1.089771
C11	C16	1.488176
C11	C14	1.546790
C12	H31	1.091188
C12	H32	1.090975
C13	H34	1.090295
C13	C14	1.540365
C13	H33	1.089661
C14	H35	1.089803
C14	H36	1.089713
C15	C17	1.460226
C16	C17	1.390753
C17	C18	1.441596
C18	C19	1.493470
C19	C21	1.383547
C19	C20	1.399452
C20	C22	1.506249
C21	H37	1.082304
C21	C23	1.387143
C22	H39	1.093771
C22	H38	1.095919
C23	C24	1.378807
C23	H40	1.080214
C24	C25	1.502674
C26	H41	1.097548
C26	H42	1.097692
C26	C27	1.511278
C27	H44	1.097970
C27	H43	1.092306
C28	H46	1.094641
C28	H45	1.095906
C28	H47	1.089678

Solvation input


CPCM Dielectric	-0.04607224Eh
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	-1466.65724034	Eh
Nuclear Repulsion	2849.03112149	Eh
Electronic Energy	-4315.68836183	Eh
One Electron Energy	-7677.50171086	Eh
Two Electron Energy	3361.81334904	Eh
Potential Energy	-2927.51459260	Eh
Kinetic Energy	1460.85735226	Eh
Virial Ratio	2.00397019
Dispersion correction	-0.027020456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.61819	-42.03463	2.58357
y	23.91029	-23.24496	0.66533
z	7.26356	-7.93280	-0.66924
μ [Debye]			6.99127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65724034	Eh
Final Single Point Energy	-1466.6842608
CPCM Dielectric	-0.04607224	Eh
Nuclear Repulsion	2849.03112149	Eh
Dispersion correction	-0.027020456	Eh

Report data

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