bicyclopyrone_CONF1079_octanol

Title:	bicyclopyrone_CONF1079_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377147
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_CONF1079_octanol
F	4.530448	3.351323	-0.449518
F	4.611663	2.140760	1.328788
F	5.388633	1.382676	-0.526849
O	-0.918821	1.882540	0.977113
O	-3.099223	-1.378954	-1.608233
O	-0.720622	-1.002156	-2.023549
O	0.063638	-1.886047	0.876898
O	-0.940940	-4.522442	1.014218
N	2.592852	0.618668	0.527896
C	-3.220429	1.409599	1.372387
C	-4.320181	-0.228005	0.085196
C	-3.934341	0.070329	1.531145
C	-4.162680	2.194931	0.430049
C	-4.891233	1.123730	-0.404844
C	-1.890904	1.206879	0.685368
C	-3.080034	-0.536075	-0.696642
C	-1.870342	0.185559	-0.364260
C	-0.711182	-0.159365	-1.040764
C	0.625844	0.422477	-0.782952
C	1.409964	0.067224	0.319047
C	1.137988	1.326995	-1.697374
C	0.943825	-0.914856	1.364717
C	2.375580	1.906025	-1.465383
C	3.048030	1.526207	-0.320042
C	4.399055	2.105095	0.014977
C	0.686237	-2.974590	0.225372
C	-0.368354	-3.982284	-0.150646
C	-2.032768	-5.361299	0.739460
H	-3.047283	1.932830	2.313081
H	-5.029127	-1.047820	-0.032336
H	-3.313875	-0.705642	1.985165
H	-4.829128	0.185025	2.146016
H	-4.870675	2.765803	1.031168
H	-3.623929	2.915137	-0.187339
H	-4.764145	1.264344	-1.478984
H	-5.964005	1.139510	-0.210930
H	0.566947	1.607981	-2.573097
H	1.824813	-1.359078	1.842912
H	0.410953	-0.359744	2.143097
H	2.778805	2.627420	-2.162026
H	1.437179	-3.435465	0.880918
H	1.207371	-2.658602	-0.686932
H	-1.135283	-3.509401	-0.779272
H	0.103149	-4.763457	-0.762823
H	-1.752955	-6.222889	0.119624
H	-2.417800	-5.736220	1.688639
H	-2.844381	-4.829032	0.226495
H	-1.683626	-1.333672	-2.114043

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	1.336452
F2	C25	1.331380
F3	C25	1.339675
O4	C15	1.219253
O5	C16	1.241697
O6	C18	1.294702
O6	H48	1.022482
O7	C26	1.413167
O7	C22	1.398538
O8	C28	1.404016
O8	C27	1.405892
N9	C20	1.321716
N9	C24	1.322805
C10	C12	1.525948
C10	C13	1.546798
C10	H29	1.090255
C10	C15	1.510208
C11	C12	1.525990
C11	C16	1.498046
C11	H30	1.090190
C11	C14	1.547070
C12	H32	1.091726
C12	H31	1.092357
C13	H33	1.090182
C13	H34	1.090925
C13	C14	1.541203
C14	H35	1.090734
C14	H36	1.090271
C15	C17	1.464663
C16	C17	1.447269
C17	C18	1.385742
C18	C19	1.480758
C19	C20	1.398374
C19	C21	1.384418
C20	C22	1.508374
C21	C23	1.385904
C21	H37	1.082558
C22	H38	1.096423
C22	H39	1.094522
C23	H40	1.080885
C23	C24	1.381397
C24	C25	1.507520
C26	H41	1.098208
C26	C27	1.506320
C26	H42	1.097145
C27	H44	1.098775
C27	H43	1.098621
C28	H45	1.097647
C28	H46	1.090759
C28	H47	1.097796

Solvation input


CPCM Dielectric	-0.03643392Eh
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	-1466.66125354	Eh
Nuclear Repulsion	2847.78278752	Eh
Electronic Energy	-4314.44404106	Eh
One Electron Energy	-7674.48431960	Eh
Two Electron Energy	3360.04027854	Eh
Potential Energy	-2927.50473656	Eh
Kinetic Energy	1460.84348302	Eh
Virial Ratio	2.00398247
Dispersion correction	-0.026813762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.98706	45.44445	-2.54261
y	-26.64982	26.16344	-0.48638
z	2.70708	-3.94436	-1.23729
μ [Debye]			7.29293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66125354	Eh
Final Single Point Energy	-1466.6880673
CPCM Dielectric	-0.03643392	Eh
Nuclear Repulsion	2847.78278752	Eh
Dispersion correction	-0.026813762	Eh

Report data

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