bicyclopyrone_CONF1076_water

Title:	bicyclopyrone_CONF1076_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377037
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_CONF1076_water
F	5.371277	1.020439	-0.194100
F	4.832956	2.900087	-1.090673
F	4.517081	2.578439	1.013487
O	-0.994257	1.956831	0.849005
O	-3.076772	-1.492251	-1.570225
O	-0.686199	-1.162463	-1.900839
O	0.052963	-1.745505	1.130355
O	-0.911944	-4.380667	1.501546
N	2.607744	0.658634	0.490919
C	-3.320108	1.535838	1.155225
C	-4.368654	-0.201351	-0.039496
C	-4.055575	0.220092	1.392557
C	-4.201946	2.240280	0.097557
C	-4.902291	1.104553	-0.672888
C	-1.959133	1.263256	0.563912
C	-3.093898	-0.578905	-0.726018
C	-1.893909	0.158941	-0.392758
C	-0.709572	-0.234852	-0.996345
C	0.621212	0.374861	-0.772144
C	1.405391	0.126875	0.359993
C	1.141401	1.168142	-1.779504
C	0.925656	-0.717406	1.512389
C	2.397862	1.735761	-1.625795
C	3.079191	1.450261	-0.462064
C	4.454074	1.995283	-0.186510
C	0.703749	-2.882010	0.592825
C	-0.322974	-3.941889	0.298172
C	-1.915771	-5.343197	1.278017
H	-3.193681	2.139843	2.053547
H	-5.077211	-1.025110	-0.122833
H	-3.468153	-0.515624	1.945187
H	-4.980218	0.394528	1.945297
H	-4.931003	2.868668	0.608677
H	-3.623611	2.895779	-0.554402
H	-4.725355	1.149006	-1.747724
H	-5.981739	1.142396	-0.528129
H	0.567223	1.365780	-2.675210
H	1.798633	-1.103813	2.050244
H	0.382101	-0.074506	2.210771
H	2.806010	2.366306	-2.401981
H	1.453144	-3.261522	1.299304
H	1.232328	-2.642744	-0.337796
H	-1.086890	-3.551937	-0.388640
H	0.178807	-4.769478	-0.220616
H	-2.735866	-4.947418	0.667472
H	-1.525314	-6.237045	0.777782
H	-2.321033	-5.640384	2.244894
H	-1.648732	-1.499831	-1.996979

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	1.338521
F2	C25	1.334066
F3	C25	1.335677
O4	C15	1.222011
O5	C16	1.243857
O6	C18	1.295808
O6	H48	1.024466
O7	C26	1.415664
O7	C22	1.401617
O8	C27	1.409795
O8	C28	1.408580
N9	C20	1.321197
N9	C24	1.325561
C10	C12	1.525918
C10	C15	1.508710
C10	H29	1.089857
C10	C13	1.546783
C11	C12	1.525257
C11	H30	1.089760
C11	C16	1.496283
C11	C14	1.546396
C12	H32	1.091290
C12	H31	1.091670
C13	H34	1.090505
C13	C14	1.540761
C13	H33	1.089789
C14	H35	1.090209
C14	H36	1.089768
C15	C17	1.462526
C16	C17	1.447568
C17	C18	1.386378
C18	C19	1.480879
C19	C20	1.399346
C19	C21	1.383714
C20	C22	1.506975
C21	C23	1.387268
C21	H37	1.082142
C22	H38	1.095759
C22	H39	1.093851
C23	H40	1.080109
C23	C24	1.378401
C24	C25	1.504421
C26	H41	1.097604
C26	C27	1.504767
C26	H42	1.096677
C27	H44	1.098102
C27	H43	1.098791
C28	H47	1.089683
C28	H46	1.096201
C28	H45	1.096340

Solvation input


CPCM Dielectric	-0.04534158Eh
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	-1466.65663015	Eh
Nuclear Repulsion	2841.79282449	Eh
Electronic Energy	-4308.44945463	Eh
One Electron Energy	-7662.65536107	Eh
Two Electron Energy	3354.20590644	Eh
Potential Energy	-2927.49810654	Eh
Kinetic Energy	1460.84147639	Eh
Virial Ratio	2.00398069
Dispersion correction	-0.026525277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.18078	45.55037	-2.63041
y	-25.61357	25.00050	-0.61306
z	4.70777	-6.15045	-1.44268
μ [Debye]			7.78314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65663015	Eh
Final Single Point Energy	-1466.68315542
CPCM Dielectric	-0.04534158	Eh
Nuclear Repulsion	2841.79282449	Eh
Dispersion correction	-0.026525277	Eh

Report data

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