bicyclopyrone_CONF699_octanol

Title:	bicyclopyrone_CONF699_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377069
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_CONF699_octanol
F	-5.330095	-1.077783	-0.739735
F	-4.753624	-3.105880	-0.301293
F	-4.713380	-1.611633	1.247903
O	0.658639	-0.278370	1.500709
O	3.429424	0.212926	-2.267322
O	0.992230	-0.067448	-2.633108
O	-0.084727	2.082919	-0.658141
O	1.284020	3.216363	1.549181
N	-2.749735	-0.207753	-0.177276
C	3.028803	-0.240507	1.770278
C	4.391398	0.109074	-0.108438
C	4.015034	0.780092	1.207749
C	3.745187	-1.590441	1.524032
C	4.687771	-1.343254	0.330067
C	1.750543	-0.198512	0.964279
C	3.194681	0.091223	-0.996821
C	1.917178	-0.091822	-0.484258
C	0.815432	-0.179338	-1.413890
C	-0.552849	-0.605189	-0.982301
C	-1.536447	0.234133	-0.452734
C	-0.887999	-1.927280	-1.226797
C	-1.313419	1.680141	-0.133783
C	-2.159701	-2.390125	-0.924129
C	-3.049512	-1.475764	-0.400760
C	-4.466377	-1.827867	-0.047880
C	0.199086	3.458683	-0.557928
C	0.317073	3.967196	0.860797
C	1.432216	3.624467	2.885150
H	2.785061	-0.085505	2.821344
H	5.229665	0.572428	-0.629123
H	3.589117	1.776452	1.080774
H	4.892288	0.867032	1.851567
H	4.312233	-1.862494	2.414399
H	3.041255	-2.403168	1.340476
H	4.551061	-2.061161	-0.479091
H	5.732668	-1.404700	0.635798
H	-0.155970	-2.608410	-1.642250
H	-2.144456	2.266909	-0.548490
H	-1.360443	1.795016	0.957107
H	-2.424290	-3.421756	-1.105335
H	-0.565037	4.056588	-1.072169
H	1.142306	3.606926	-1.087902
H	0.592026	5.030942	0.809206
H	-0.651489	3.924493	1.379110
H	1.758615	4.668652	2.965237
H	0.500519	3.517477	3.453822
H	2.189573	2.994160	3.351356
H	2.542965	0.142913	-2.740393

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	1.336899
F2	C25	1.334184
F3	C25	1.336720
O4	C15	1.219175
O5	H48	1.007228
O5	C16	1.297724
O6	C18	1.237041
O7	C22	1.395301
O7	C26	1.408304
O8	C28	1.404751
O8	C27	1.404496
N9	C24	1.321992
N9	C20	1.320306
C10	C15	1.511736
C10	H29	1.090035
C10	C13	1.547955
C10	C12	1.526667
C11	C12	1.524553
C11	H30	1.090184
C11	C16	1.490528
C11	C14	1.545762
C12	H32	1.091620
C12	H31	1.090991
C13	H34	1.090751
C13	H33	1.090095
C13	C14	1.541142
C14	H35	1.090329
C14	H36	1.090439
C15	C17	1.461988
C16	C17	1.388611
C17	C18	1.444202
C18	C19	1.496600
C19	C21	1.385651
C19	C20	1.397272
C20	C22	1.497468
C21	H37	1.082777
C21	C23	1.386744
C22	H39	1.097929
C22	H38	1.098590
C23	C24	1.379034
C23	H40	1.080327
C24	C25	1.502001
C26	H41	1.098098
C26	C27	1.511717
C26	H42	1.092022
C27	H43	1.099917
C27	H44	1.099356
C28	H45	1.096938
C28	H47	1.090057
C28	H46	1.096765

Solvation input


CPCM Dielectric	-0.03785908Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66186224	Eh
Nuclear Repulsion	2875.16180776	Eh
Electronic Energy	-4341.82367000	Eh
One Electron Energy	-7730.78683599	Eh
Two Electron Energy	3388.96316599	Eh
Potential Energy	-2927.54328042	Eh
Kinetic Energy	1460.88141818	Eh
Virial Ratio	2.00395682
Dispersion correction	-0.027316020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.01894	-43.79282	3.22612
y	24.84812	-23.98594	0.86219
z	12.79805	-12.27712	0.52093
μ [Debye]			8.59059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66186224	Eh
Final Single Point Energy	-1466.68917826
CPCM Dielectric	-0.03785908	Eh
Nuclear Repulsion	2875.16180776	Eh
Dispersion correction	-0.027316020	Eh

Report data

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