bicyclopyrone_CONF966_water

Title:	bicyclopyrone_CONF966_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376937
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_CONF966_water
F	5.342404	0.748271	0.063774
F	4.526925	2.379993	-1.068950
F	5.009187	2.651854	1.011116
O	-0.962558	2.155024	-0.583947
O	-3.169743	-1.172203	1.887843
O	-0.760892	-0.934486	2.207164
O	-0.247826	-1.602456	-0.891901
O	-1.799182	-3.931977	-1.039403
N	2.532017	0.586996	-0.417288
C	-3.217952	1.591717	-1.121761
C	-4.351539	-0.033406	0.158725
C	-4.405820	1.454134	-0.172544
C	-3.377850	0.368739	-2.055264
C	-4.129281	-0.689339	-1.224761
C	-1.930404	1.445968	-0.352473
C	-3.138711	-0.314472	0.988323
C	-1.917937	0.390594	0.661142
C	-0.749774	-0.040856	1.267034
C	0.611835	0.456641	0.968147
C	1.305733	0.143407	-0.207113
C	1.252053	1.211335	1.935903
C	0.701408	-0.668831	-1.323512
C	2.535447	1.681551	1.701359
C	3.117901	1.344802	0.498033
C	4.505885	1.788516	0.128140
C	0.301571	-2.816899	-0.421436
C	-0.833477	-3.738284	-0.030570
C	-1.314740	-4.596812	-2.184380
H	-3.199760	2.533620	-1.669366
H	-5.236341	-0.413734	0.668277
H	-4.341669	2.099380	0.705708
H	-5.335814	1.690087	-0.692714
H	-3.961662	0.664976	-2.926442
H	-2.419534	0.003765	-2.427753
H	-3.586095	-1.632923	-1.157233
H	-5.101137	-0.913445	-1.663889
H	0.750733	1.456267	2.863277
H	0.195285	0.014838	-2.012173
H	1.511495	-1.143065	-1.889047
H	3.037785	2.283447	2.444359
H	0.936510	-2.664939	0.460973
H	0.936240	-3.267860	-1.194664
H	-0.394572	-4.692807	0.288604
H	-1.370629	-3.324392	0.824888
H	-0.644487	-3.975205	-2.786570
H	-0.782792	-5.519510	-1.926461
H	-2.173501	-4.858475	-2.801969
H	-1.735791	-1.216758	2.328595

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	1.336419
F2	C25	1.335407
F3	C25	1.333534
O4	C15	1.221911
O5	C16	1.243303
O6	C18	1.297129
O6	H48	1.022180
O7	C26	1.413523
O7	C22	1.399639
O8	C27	1.409910
O8	C28	1.409845
N9	C20	1.320877
N9	C24	1.324893
C10	H29	1.089671
C10	C13	1.546826
C10	C15	1.506926
C10	C12	1.526752
C11	C12	1.524946
C11	C16	1.496056
C11	H30	1.089572
C11	C14	1.547152
C12	H32	1.091393
C12	H31	1.091689
C13	H33	1.089745
C13	H34	1.091020
C13	C14	1.540751
C14	H36	1.089753
C14	H35	1.090854
C15	C17	1.463347
C16	C17	1.447223
C17	C18	1.384868
C18	C19	1.480140
C19	C20	1.400302
C19	C21	1.384194
C20	C22	1.507079
C21	C23	1.386800
C21	H37	1.082283
C22	H39	1.095887
C22	H38	1.094449
C23	H40	1.080126
C23	C24	1.378639
C24	C25	1.503397
C26	H41	1.097673
C26	H42	1.097293
C26	C27	1.513295
C27	H44	1.091626
C27	H43	1.098009
C28	H46	1.095839
C28	H47	1.089658
C28	H45	1.094654

Solvation input


CPCM Dielectric	-0.04462834Eh
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	-1466.65421703	Eh
Nuclear Repulsion	2886.81980813	Eh
Electronic Energy	-4353.47402515	Eh
One Electron Energy	-7752.78820893	Eh
Two Electron Energy	3399.31418377	Eh
Potential Energy	-2927.51405123	Eh
Kinetic Energy	1460.85983420	Eh
Virial Ratio	2.00396642
Dispersion correction	-0.028847040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.48621	42.97615	-1.51005
y	-26.69193	25.80302	-0.88891
z	-11.66776	11.99565	0.32789
μ [Debye]			4.53120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65421703	Eh
Final Single Point Energy	-1466.68306406
CPCM Dielectric	-0.04462834	Eh
Nuclear Repulsion	2886.81980813	Eh
Dispersion correction	-0.028847040	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License