bicyclopyrone_CONF939_water

Title:	bicyclopyrone_CONF939_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376938
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_CONF939_water
F	4.524243	2.410182	-0.999321
F	4.953721	2.702818	1.089919
F	5.373774	0.811686	0.153837
O	-0.969214	2.213303	-0.366880
O	-3.139705	-1.374047	1.749919
O	-0.719090	-1.159550	2.063089
O	-0.150206	-1.610577	-1.012066
O	-0.958633	-4.529223	-1.434060
N	2.519244	0.653803	-0.434099
C	-3.265111	1.780295	-0.845404
C	-4.370512	-0.000048	0.237226
C	-4.406271	1.521751	0.135104
C	-3.504779	0.717251	-1.942563
C	-4.238909	-0.440770	-1.239178
C	-1.942951	1.500070	-0.177730
C	-3.128010	-0.411972	0.964497
C	-1.906901	0.316295	0.683259
C	-0.728461	-0.169061	1.224815
C	0.624546	0.375711	0.967477
C	1.300966	0.181209	-0.243287
C	1.274864	1.040359	1.991549
C	0.672645	-0.545087	-1.404759
C	2.549856	1.544047	1.778016
C	3.114926	1.330046	0.538335
C	4.496094	1.821374	0.197645
C	0.558735	-2.767416	-0.606930
C	-0.404228	-3.893763	-0.303982
C	-2.016927	-3.836626	-2.060642
H	-3.250251	2.794037	-1.244675
H	-5.238410	-0.437380	0.730052
H	-4.282292	2.027081	1.094846
H	-5.355525	1.846826	-0.293829
H	-4.127317	1.151862	-2.724247
H	-2.577404	0.396920	-2.419831
H	-3.718966	-1.393666	-1.344040
H	-5.238062	-0.579361	-1.651711
H	0.788318	1.190042	2.946529
H	0.044628	0.155009	-1.963193
H	1.466728	-0.873690	-2.084306
H	3.064184	2.076181	2.564707
H	1.146722	-2.570008	0.298830
H	1.266250	-3.075634	-1.387325
H	0.156685	-4.660945	0.234298
H	-1.194228	-3.538053	0.371808
H	-1.676991	-3.003993	-2.681624
H	-2.536131	-4.544520	-2.707085
H	-2.738527	-3.452245	-1.331279
H	-1.685626	-1.465770	2.164381

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	1.334247
F2	C25	1.335110
F3	C25	1.338548
O4	C15	1.221738
O5	C16	1.242020
O6	C18	1.297636
O6	H48	1.018932
O7	C26	1.415983
O7	C22	1.402341
O8	C27	1.410053
O8	C28	1.411482
N9	C20	1.320589
N9	C24	1.325809
C10	H29	1.089638
C10	C13	1.546370
C10	C15	1.507455
C10	C12	1.526593
C11	C12	1.525641
C11	C14	1.546391
C11	C16	1.497470
C11	H30	1.089671
C12	H31	1.091711
C12	H32	1.091211
C13	H33	1.089711
C13	H34	1.091064
C13	C14	1.541009
C14	H35	1.090572
C14	H36	1.089815
C15	C17	1.464215
C16	C17	1.449336
C17	C18	1.384765
C18	C19	1.481090
C19	C20	1.400473
C19	C21	1.383255
C20	C22	1.507087
C21	C23	1.387409
C21	H37	1.082182
C22	H39	1.095597
C22	H38	1.093795
C23	H40	1.080085
C23	C24	1.379097
C24	C25	1.505024
C26	C27	1.512525
C26	H41	1.097770
C26	H42	1.097539
C27	H43	1.092217
C27	H44	1.098782
C28	H46	1.090218
C28	H45	1.092910
C28	H47	1.095639

Solvation input


CPCM Dielectric	-0.04319354Eh
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	-1466.65404235	Eh
Nuclear Repulsion	2879.17052082	Eh
Electronic Energy	-4345.82456317	Eh
One Electron Energy	-7736.51124950	Eh
Two Electron Energy	3390.68668633	Eh
Potential Energy	-2927.49076527	Eh
Kinetic Energy	1460.83672292	Eh
Virial Ratio	2.00398218
Dispersion correction	-0.029044892	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.41394	44.90800	-2.50594
y	-22.46966	22.61581	0.14615
z	-11.00620	11.75170	0.74549
μ [Debye]			6.65585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65404235	Eh
Final Single Point Energy	-1466.68308724
CPCM Dielectric	-0.04319354	Eh
Nuclear Repulsion	2879.17052082	Eh
Dispersion correction	-0.029044892	Eh

Report data

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