bicyclopyrone_CONF852_octanol

Title:	bicyclopyrone_CONF852_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377049
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_CONF852_octanol
F	-5.270319	-2.527015	-0.983880
F	-4.258344	-3.232777	0.780273
F	-5.273749	-1.338739	0.808653
O	0.732123	-1.882605	0.672522
O	2.894089	1.576971	-1.663982
O	0.515874	1.060273	-2.235444
O	-0.451184	2.004451	0.544726
O	1.853521	4.718041	1.202198
N	-2.741677	-0.603768	0.469692
C	3.016860	-1.385960	1.130697
C	4.050570	0.410357	0.036668
C	3.673723	-0.045113	1.440896
C	3.998803	-2.029497	0.119996
C	4.728638	-0.849467	-0.550333
C	1.684069	-1.152371	0.456291
C	2.804510	0.669261	-0.740077
C	1.640359	-0.049753	-0.505725
C	0.459787	0.288843	-1.272492
C	-0.861993	-0.332366	-0.958109
C	-1.579921	-0.036155	0.205335
C	-1.424216	-1.204375	-1.872916
C	-1.062354	0.938445	1.221419
C	-2.643189	-1.801959	-1.588293
C	-3.246602	-1.474260	-0.389636
C	-4.523504	-2.137967	0.053033
C	0.428997	2.755017	1.347179
C	0.916124	3.929203	0.511717
C	3.158415	4.189031	1.207546
H	2.855555	-2.015098	2.006110
H	4.694584	1.289770	0.001921
H	3.017598	0.653260	1.964233
H	4.570409	-0.183683	2.047666
H	4.702124	-2.664325	0.658961
H	3.487499	-2.669243	-0.600210
H	4.684919	-0.880470	-1.639192
H	5.783429	-0.831854	-0.274558
H	-0.908191	-1.442917	-2.794364
H	-1.892424	1.279846	1.850457
H	-0.351338	0.426421	1.885470
H	-3.086290	-2.498033	-2.286582
H	1.265868	2.125723	1.680444
H	-0.077177	3.125869	2.248290
H	1.326711	3.566013	-0.439477
H	0.069548	4.577648	0.271976
H	3.531405	4.012657	0.191787
H	3.809651	4.922792	1.683386
H	3.242319	3.253836	1.771985
H	2.016858	1.599634	-2.150996

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	1.335769
F2	C25	1.340819
F3	C25	1.331388
O4	C15	1.219098
O5	H48	1.003609
O5	C16	1.298292
O6	C18	1.235122
O7	C22	1.402787
O7	C26	1.407835
O8	C28	1.408058
O8	C27	1.406322
N9	C20	1.319752
N9	C24	1.323310
C10	C12	1.524980
C10	C13	1.549151
C10	C15	1.511859
C10	H29	1.090038
C11	C12	1.523589
C11	H30	1.090563
C11	C16	1.490983
C11	C14	1.546448
C12	H31	1.091836
C12	H32	1.091521
C13	H33	1.090023
C13	H34	1.090598
C13	C14	1.540932
C14	H35	1.090177
C14	H36	1.090388
C15	C17	1.463951
C16	C17	1.388218
C17	C18	1.447871
C18	C19	1.493934
C19	C20	1.398844
C19	C21	1.383245
C20	C22	1.500049
C21	H37	1.082705
C21	C23	1.387088
C22	H38	1.096020
C22	H39	1.099398
C23	C24	1.381402
C23	H40	1.080956
C24	C25	1.505637
C26	H42	1.098064
C26	H41	1.098831
C26	C27	1.521184
C27	H43	1.097843
C27	H44	1.092999
C28	H45	1.096356
C28	H46	1.090384
C28	H47	1.095546

Solvation input


CPCM Dielectric	-0.03993004Eh
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	-1466.65877730	Eh
Nuclear Repulsion	2865.19228323	Eh
Electronic Energy	-4331.85106053	Eh
One Electron Energy	-7708.31835449	Eh
Two Electron Energy	3376.46729396	Eh
Potential Energy	-2927.51089637	Eh
Kinetic Energy	1460.85211908	Eh
Virial Ratio	2.00397484
Dispersion correction	-0.029135292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.08477	-50.05945	4.02532
y	23.14940	-23.21080	-0.06140
z	6.96691	-7.12570	-0.15879
μ [Debye]			10.24070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6587773	Eh
Final Single Point Energy	-1466.68791259
CPCM Dielectric	-0.03993004	Eh
Nuclear Repulsion	2865.19228323	Eh
Dispersion correction	-0.029135292	Eh

Report data

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