bicyclopyrone_CONF1580_octanol

Title:	bicyclopyrone_CONF1580_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377114
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_CONF1580_octanol
F	-5.150812	-0.961121	0.048423
F	-4.958466	-2.558399	-1.379916
F	-4.202517	-2.801411	0.621220
O	3.503599	0.822788	-2.000568
O	0.776934	-1.793455	0.803326
O	1.101634	0.639629	-2.559348
O	0.056847	1.949878	-0.039479
O	-0.412165	3.679106	2.342620
N	-2.514146	-0.429922	-0.018851
C	4.450261	-0.278555	-0.131347
C	3.097714	-1.567299	1.287210
C	4.295551	-1.716221	0.354967
C	4.363012	0.534300	1.181646
C	3.456066	-0.303779	2.103065
C	3.271935	0.056842	-0.981025
C	1.844897	-1.299847	0.482449
C	1.999115	-0.409457	-0.668839
C	0.903660	-0.012224	-1.526643
C	-0.492328	-0.472407	-1.262759
C	-1.298190	0.034571	-0.237766
C	-1.026700	-1.430002	-2.105521
C	-0.832871	1.132281	0.674652
C	-2.306792	-1.912086	-1.873705
C	-2.992053	-1.390077	-0.795704
C	-4.336612	-1.923275	-0.382192
C	1.012247	2.663235	0.712604
C	0.486594	3.953610	1.297337
C	-1.021501	4.837142	2.857233
H	5.368779	-0.086497	-0.685948
H	2.922584	-2.435459	1.922429
H	4.140028	-2.434539	-0.451858
H	5.182457	-2.023781	0.912398
H	5.366108	0.630288	1.597584
H	3.988531	1.545543	1.020757
H	2.570865	0.242200	2.432499
H	3.991530	-0.602802	3.004326
H	-0.443205	-1.825337	-2.927473
H	-1.708690	1.681754	1.032841
H	-0.350228	0.688660	1.556761
H	-2.730366	-2.671271	-2.515412
H	1.822673	2.912781	0.022935
H	1.435305	2.033915	1.506979
H	1.344005	4.540340	1.659689
H	0.006581	4.548277	0.506565
H	-1.623408	5.358023	2.102323
H	-1.680065	4.536951	3.672123
H	-0.287343	5.550301	3.253845
H	2.622826	0.952781	-2.478250

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	1.331950
F2	C25	1.336240
F3	C25	1.340127
O4	C15	1.296075
O4	H48	1.010366
O5	C16	1.219490
O6	C18	1.237168
O7	C22	1.403583
O7	C26	1.409715
O8	C28	1.406117
O8	C27	1.405609
N9	C20	1.319934
N9	C24	1.324309
C10	C15	1.490938
C10	C12	1.525556
C10	H29	1.090020
C10	C13	1.546705
C11	C16	1.512852
C11	C14	1.546130
C11	H30	1.089897
C11	C12	1.525145
C12	H31	1.091391
C12	H32	1.091753
C13	H34	1.090291
C13	H33	1.090147
C13	C14	1.540760
C14	H36	1.090141
C14	H35	1.090963
C15	C17	1.391030
C16	C17	1.463572
C17	C18	1.446943
C18	C19	1.493381
C19	C20	1.398946
C19	C21	1.383036
C20	C22	1.501331
C21	H37	1.082756
C21	C23	1.387364
C22	H39	1.099027
C22	H38	1.094202
C23	C24	1.379914
C23	H40	1.080539
C24	C25	1.504371
C26	H41	1.093026
C26	H42	1.098205
C26	C27	1.511056
C27	H44	1.099710
C27	H43	1.100320
C28	H47	1.097672
C28	H45	1.097041
C28	H46	1.089893

Solvation input


CPCM Dielectric	-0.03900639Eh
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	-1466.66069666	Eh
Nuclear Repulsion	2848.95015431	Eh
Electronic Energy	-4315.61085097	Eh
One Electron Energy	-7677.21090187	Eh
Two Electron Energy	3361.60005091	Eh
Potential Energy	-2927.51144765	Eh
Kinetic Energy	1460.85075099	Eh
Virial Ratio	2.00397710
Dispersion correction	-0.027433020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.92238	-39.97313	3.94925
y	28.12867	-27.11029	1.01838
z	17.03901	-16.75547	0.28354
μ [Debye]			10.39159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66069666	Eh
Final Single Point Energy	-1466.68812968
CPCM Dielectric	-0.03900639	Eh
Nuclear Repulsion	2848.95015431	Eh
Dispersion correction	-0.027433020	Eh

Report data

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