bicyclopyrone_CONF912_octanol

Title:	bicyclopyrone_CONF912_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377044
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_CONF912_octanol
F	5.268491	1.772036	-1.044147
F	4.584204	3.114033	0.493020
F	5.064109	1.075604	0.980922
O	-0.755591	0.857784	1.683705
O	-3.204092	-0.824833	-1.955817
O	-0.803809	-0.543189	-2.268244
O	0.529512	-2.462307	-0.416047
O	-1.857288	-3.208096	1.073910
N	2.937070	0.136034	-0.406967
C	-3.133801	0.879860	1.752138
C	-4.367408	-0.058400	-0.022530
C	-4.064348	-0.293344	1.454410
C	-3.839344	2.071887	1.066525
C	-4.685293	1.453334	-0.064151
C	-1.797735	0.632359	1.094835
C	-3.128512	-0.305594	-0.831334
C	-1.854281	0.114294	-0.279383
C	-0.731910	-0.024102	-1.084072
C	0.615629	0.485385	-0.745989
C	1.735261	-0.349558	-0.674390
C	0.795062	1.849942	-0.582943
C	1.675362	-1.838368	-0.918208
C	2.059712	2.350783	-0.328605
C	3.091511	1.437129	-0.236005
C	4.508105	1.855695	0.053686
C	0.506952	-2.586193	0.992170
C	-0.541846	-3.592163	1.402848
C	-2.359690	-3.760843	-0.120558
H	-2.968245	1.049699	2.815993
H	-5.179431	-0.668822	-0.417983
H	-3.615233	-1.266068	1.661691
H	-4.979456	-0.215219	2.044645
H	-4.474220	2.576592	1.794996
H	-3.130966	2.817176	0.701309
H	-4.483982	1.898185	-1.039518
H	-5.750157	1.587599	0.128365
H	-0.046570	2.525899	-0.661500
H	1.690820	-2.019442	-1.996895
H	2.590130	-2.282309	-0.507468
H	2.213368	3.412720	-0.202598
H	0.313850	-1.618571	1.470172
H	1.476741	-2.941095	1.366491
H	-0.301364	-4.575790	0.980133
H	-0.485779	-3.691457	2.491184
H	-1.866044	-3.379513	-1.018283
H	-2.273053	-4.853954	-0.127892
H	-3.419613	-3.512741	-0.181075
H	-1.782097	-0.808675	-2.413208

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	1.338067
F2	C25	1.334998
F3	C25	1.333210
O4	C15	1.218051
O5	C16	1.240880
O6	H48	1.023985
O6	C18	1.294946
O7	C22	1.398012
O7	C26	1.413836
O8	C28	1.408791
O8	C27	1.409289
N9	C24	1.321336
N9	C20	1.323503
C10	H29	1.089973
C10	C15	1.509429
C10	C13	1.545569
C10	C12	1.526751
C11	C14	1.545355
C11	C12	1.525908
C11	H30	1.090128
C11	C16	1.500044
C12	H32	1.091743
C12	H31	1.091266
C13	H34	1.091164
C13	H33	1.090167
C13	C14	1.541644
C14	H35	1.090761
C14	H36	1.090424
C15	C17	1.469716
C16	C17	1.450731
C17	C18	1.387946
C18	C19	1.479776
C19	C21	1.385928
C19	C20	1.398511
C20	C22	1.509831
C21	C23	1.383788
C21	H37	1.082328
C22	H38	1.093889
C22	H39	1.096627
C23	H40	1.080369
C23	C24	1.381285
C24	C25	1.505276
C26	H41	1.096388
C26	H42	1.098436
C26	C27	1.510169
C27	H43	1.097288
C27	H44	1.094293
C28	H47	1.090254
C28	H46	1.096563
C28	H45	1.093165

Solvation input


CPCM Dielectric	-0.03285244Eh
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	-1466.65957881	Eh
Nuclear Repulsion	2894.35172613	Eh
Electronic Energy	-4361.01130493	Eh
One Electron Energy	-7767.74965620	Eh
Two Electron Energy	3406.73835127	Eh
Potential Energy	-2927.50682730	Eh
Kinetic Energy	1460.84724850	Eh
Virial Ratio	2.00397874
Dispersion correction	-0.029447161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.26991	45.85137	-2.41854
y	-20.75623	21.09400	0.33777
z	5.93571	-5.85790	0.07781
μ [Debye]			6.21024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65957881	Eh
Final Single Point Energy	-1466.68902597
CPCM Dielectric	-0.03285244	Eh
Nuclear Repulsion	2894.35172613	Eh
Dispersion correction	-0.029447161	Eh

Report data

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