bicyclopyrone_CONF831_octanol

Title:	bicyclopyrone_CONF831_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377055
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_CONF831_octanol
F	-4.597461	-3.281356	-0.362206
F	-4.892711	-1.827552	1.197421
F	-5.408204	-1.345049	-0.832938
O	0.892066	-1.344522	1.327409
O	3.008848	1.438832	-1.812015
O	0.514962	1.305744	-1.830353
O	-0.261591	1.772296	1.230244
O	1.599154	3.740294	-0.019127
N	-2.913467	-0.252999	0.253133
C	3.272919	-1.339508	1.173544
C	4.315675	0.128625	-0.335292
C	4.193271	-0.121931	1.164647
C	3.884072	-2.241801	0.075295
C	4.613089	-1.284525	-0.888141
C	1.882193	-0.916689	0.761378
C	2.988611	0.564311	-0.854568
C	1.810094	0.022683	-0.358955
C	0.563435	0.435933	-0.953316
C	-0.715889	-0.267468	-0.641621
C	-1.741608	0.334539	0.089405
C	-0.950012	-1.504591	-1.214724
C	-1.569192	1.680954	0.727835
C	-2.184113	-2.113526	-1.048003
C	-3.126902	-1.435894	-0.300515
C	-4.509334	-1.981282	-0.071355
C	0.064219	3.036208	1.772391
C	0.457267	4.069034	0.734198
C	2.805811	3.793584	0.701299
H	3.215497	-1.839824	2.140096
H	5.077207	0.858470	-0.610493
H	3.796525	0.731934	1.717423
H	5.168822	-0.371650	1.585810
H	4.587551	-2.935715	0.535484
H	3.129717	-2.848522	-0.427648
H	4.299840	-1.402130	-1.925836
H	5.691138	-1.445398	-0.860913
H	-0.177816	-1.996894	-1.792579
H	-1.780300	2.459318	-0.018315
H	-2.313771	1.794300	1.524642
H	-2.381642	-3.078274	-1.493030
H	0.879920	2.866802	2.479096
H	-0.774644	3.439605	2.354060
H	-0.352989	4.218131	0.015568
H	0.594399	5.026033	1.258497
H	2.918815	2.971436	1.416379
H	3.625783	3.730998	-0.014096
H	2.911978	4.735447	1.253850
H	2.056931	1.629031	-2.069310

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	1.335123
F2	C25	1.334318
F3	C25	1.338943
O4	C15	1.218107
O5	H48	1.004252
O5	C16	1.296881
O6	C18	1.236169
O7	C26	1.413347
O7	C22	1.403773
O8	C28	1.406369
O8	C27	1.406938
N9	C24	1.323375
N9	C20	1.321083
C10	C12	1.526310
C10	C15	1.510886
C10	H29	1.089879
C10	C13	1.547188
C11	H30	1.090110
C11	C16	1.490157
C11	C14	1.546315
C11	C12	1.525640
C12	H32	1.091530
C12	H31	1.091812
C13	H33	1.090034
C13	H34	1.090923
C13	C14	1.541445
C14	H35	1.090306
C14	H36	1.090326
C15	C17	1.463818
C16	C17	1.388487
C17	C18	1.441596
C18	C19	1.492848
C19	C21	1.383378
C19	C20	1.396034
C20	C22	1.500051
C21	H37	1.082851
C21	C23	1.386219
C22	H38	1.098707
C22	H39	1.096424
C23	H40	1.080650
C23	C24	1.380860
C24	C25	1.503689
C26	H41	1.092474
C26	H42	1.097615
C26	C27	1.516265
C27	H43	1.093240
C27	H44	1.099792
C28	H45	1.095462
C28	H47	1.097128
C28	H46	1.089982

Solvation input


CPCM Dielectric	-0.04265801Eh
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	-1466.66075676	Eh
Nuclear Repulsion	2880.93420826	Eh
Electronic Energy	-4347.59496501	Eh
One Electron Energy	-7741.92527614	Eh
Two Electron Energy	3394.33031113	Eh
Potential Energy	-2927.52871067	Eh
Kinetic Energy	1460.86795392	Eh
Virial Ratio	2.00396532
Dispersion correction	-0.028592863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.50127	-47.71845	3.78283
y	22.93659	-22.33033	0.60626
z	6.63629	-6.60592	0.03036
μ [Debye]			9.73818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66075676	Eh
Final Single Point Energy	-1466.68934962
CPCM Dielectric	-0.04265801	Eh
Nuclear Repulsion	2880.93420826	Eh
Dispersion correction	-0.028592863	Eh

Report data

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