bicyclopyrone_CONF1414_octanol

Title:	bicyclopyrone_CONF1414_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377138
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_CONF1414_octanol
F	-4.682448	-0.743247	-1.109988
F	-4.274711	-2.489587	0.079228
F	-5.109754	-0.731151	0.997303
O	3.726523	1.550167	0.981799
O	1.062486	-2.220497	0.109515
O	1.300829	1.626490	1.596355
O	0.787357	1.514113	-1.558818
O	-1.957824	2.763037	-1.106838
N	-2.115459	-0.335954	-0.695120
C	4.672983	-0.331192	-0.094267
C	3.370506	-2.239064	-0.489772
C	4.198277	-1.207508	-1.248743
C	5.171918	-1.368975	0.937731
C	4.290784	-2.610794	0.698580
C	3.493179	0.375556	0.480628
C	2.105108	-1.592868	0.030758
C	2.235686	-0.210814	0.491332
C	1.120687	0.576778	0.969893
C	-0.288587	0.140353	0.744775
C	-0.869849	0.072623	-0.525645
C	-1.074417	-0.152011	1.846930
C	-0.114551	0.456105	-1.772170
C	-2.385068	-0.559851	1.662878
C	-2.843250	-0.650773	0.361770
C	-4.234996	-1.149607	0.074765
C	0.317619	2.818005	-1.840021
C	-0.711031	3.371048	-0.879683
C	-2.894285	3.026910	-0.095736
H	5.438693	0.397408	-0.361955
H	3.092915	-3.110831	-1.082683
H	3.632120	-0.658514	-2.003609
H	5.049463	-1.679212	-1.743193
H	6.220639	-1.584847	0.732352
H	5.119723	-0.998042	1.961673
H	3.726567	-2.904206	1.584438
H	4.902264	-3.468465	0.417937
H	-0.665266	-0.083391	2.846899
H	0.467785	-0.406376	-2.113530
H	-0.832945	0.678052	-2.567210
H	-3.011446	-0.798823	2.511043
H	-0.070913	2.872385	-2.865666
H	1.198144	3.462127	-1.794800
H	-0.379324	3.227548	0.156825
H	-0.772786	4.457420	-1.041872
H	-2.564594	2.656136	0.882448
H	-3.103206	4.099462	0.005792
H	-3.825731	2.524813	-0.358451
H	2.871881	1.881016	1.386908

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	1.330031
F2	C25	1.340576
F3	C25	1.338426
O4	C15	1.298204
O4	H48	1.001992
O5	C16	1.219500
O6	C18	1.235638
O7	C22	1.406534
O7	C26	1.414165
O8	C27	1.405621
O8	C28	1.403180
N9	C24	1.321290
N9	C20	1.321817
C10	C15	1.490615
C10	H29	1.090333
C10	C12	1.525153
C10	C13	1.546270
C11	C12	1.524910
C11	C16	1.513193
C11	H30	1.090219
C11	C14	1.548314
C12	H32	1.091560
C12	H31	1.091673
C13	H34	1.090309
C13	H33	1.090228
C13	C14	1.541332
C14	H36	1.090077
C14	H35	1.090493
C15	C17	1.387528
C16	C17	1.462618
C17	C18	1.446563
C18	C19	1.492380
C19	C21	1.384829
C19	C20	1.398721
C20	C22	1.507103
C21	C23	1.384924
C21	H37	1.082613
C22	H38	1.095224
C22	H39	1.094276
C23	H40	1.081129
C23	C24	1.382418
C24	C25	1.506043
C26	C27	1.512027
C26	H41	1.098117
C26	H42	1.091908
C27	H43	1.097712
C27	H44	1.100147
C28	H45	1.096820
C28	H46	1.097417
C28	H47	1.090281

Solvation input


CPCM Dielectric	-0.03524575Eh
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	-1466.65934123	Eh
Nuclear Repulsion	2912.49175869	Eh
Electronic Energy	-4379.15109992	Eh
One Electron Energy	-7804.75172726	Eh
Two Electron Energy	3425.60062733	Eh
Potential Energy	-2927.50635707	Eh
Kinetic Energy	1460.84701583	Eh
Virial Ratio	2.00397874
Dispersion correction	-0.029534969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.13417	-35.02932	3.10485
y	13.67836	-12.76806	0.91031
z	-3.31744	3.94036	0.62292
μ [Debye]			8.37514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65934123	Eh
Final Single Point Energy	-1466.6888762
CPCM Dielectric	-0.03524575	Eh
Nuclear Repulsion	2912.49175869	Eh
Dispersion correction	-0.029534969	Eh

Report data

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