bicyclopyrone_CONF1026_octanol

Title:	bicyclopyrone_CONF1026_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377151
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_CONF1026_octanol
F	4.750676	3.157812	0.484123
F	5.487441	1.173676	0.878407
F	4.961216	1.747106	-1.126976
O	-0.895266	1.916608	-0.722783
O	-2.916597	-1.442448	1.869853
O	-0.466821	-1.381073	1.778894
O	0.024925	-1.323246	-1.445296
O	-1.905968	-3.328684	-0.598838
N	2.860747	0.329682	-0.333627
C	-3.263888	1.671060	-0.750985
C	-4.289609	0.002338	0.560409
C	-4.246620	1.519765	0.406037
C	-3.739555	0.595764	-1.755942
C	-4.424333	-0.488447	-0.901042
C	-1.868131	1.321446	-0.295143
C	-2.973966	-0.476559	1.093045
C	-1.774594	0.197794	0.642174
C	-0.555274	-0.320780	1.039663
C	0.758120	0.305097	0.760814
C	1.666767	-0.212833	-0.163985
C	1.134963	1.399739	1.521615
C	1.357431	-1.409421	-1.014857
C	2.388833	1.957374	1.343143
C	3.207722	1.376335	0.394008
C	4.606453	1.872602	0.150303
C	-0.409674	-2.424083	-2.215796
C	-0.790108	-3.634626	-1.396913
C	-2.274359	-4.388716	0.245735
H	-3.248041	2.669238	-1.188983
H	-5.092030	-0.364464	1.200621
H	-3.937043	2.041830	1.313972
H	-5.230399	1.899739	0.123732
H	-4.446419	1.046375	-2.452870
H	-2.918099	0.199220	-2.354789
H	-3.989450	-1.477420	-1.049834
H	-5.483658	-0.568687	-1.145552
H	0.453615	1.819591	2.250387
H	2.054055	-1.426308	-1.861491
H	1.545213	-2.320149	-0.429519
H	2.696079	2.812629	1.928096
H	0.356848	-2.720695	-2.942401
H	-1.276299	-2.079493	-2.785574
H	-1.014616	-4.455106	-2.093826
H	0.053880	-3.974971	-0.779695
H	-2.509086	-5.301217	-0.316020
H	-1.486875	-4.633135	0.969029
H	-3.166533	-4.091899	0.795713
H	-1.423207	-1.670419	1.987180

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	1.335665
F2	C25	1.339691
F3	C25	1.331558
O4	C15	1.218015
O5	C16	1.240832
O6	C18	1.295572
O6	H48	1.020675
O7	C22	1.402953
O7	C26	1.412228
O8	C28	1.404522
O8	C27	1.405584
N9	C24	1.321108
N9	C20	1.322380
C10	C15	1.509357
C10	H29	1.090162
C10	C13	1.546758
C10	C12	1.525566
C11	H30	1.090089
C11	C12	1.525865
C11	C16	1.497985
C11	C14	1.547533
C12	H31	1.092124
C12	H32	1.091741
C13	H33	1.090145
C13	H34	1.091171
C13	C14	1.541197
C14	H36	1.090134
C14	H35	1.090564
C15	C17	1.466256
C16	C17	1.447940
C17	C18	1.383350
C18	C19	1.481379
C19	C21	1.385305
C19	C20	1.396117
C20	C22	1.500498
C21	C23	1.383835
C21	H37	1.082414
C22	H39	1.098776
C22	H38	1.096521
C23	H40	1.080755
C23	C24	1.381681
C24	C25	1.504035
C26	C27	1.510203
C26	H41	1.097037
C26	H42	1.092899
C27	H43	1.099672
C27	H44	1.099595
C28	H46	1.096825
C28	H47	1.089289
C28	H45	1.096961

Solvation input


CPCM Dielectric	-0.03683283Eh
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	-1466.66035963	Eh
Nuclear Repulsion	2888.61611412	Eh
Electronic Energy	-4355.27647375	Eh
One Electron Energy	-7757.28899764	Eh
Two Electron Energy	3402.01252389	Eh
Potential Energy	-2927.53176545	Eh
Kinetic Energy	1460.87140582	Eh
Virial Ratio	2.00396267
Dispersion correction	-0.028636906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.10280	47.64907	-2.45373
y	-26.69929	25.45856	-1.24073
z	-8.53112	8.81631	0.28518
μ [Debye]			7.02637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66035963	Eh
Final Single Point Energy	-1466.68899653
CPCM Dielectric	-0.03683283	Eh
Nuclear Repulsion	2888.61611412	Eh
Dispersion correction	-0.028636906	Eh

Report data

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