bicyclopyrone_CONF1481_octanol

Title:	bicyclopyrone_CONF1481_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377126
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_CONF1481_octanol
F	-5.473186	-0.864292	0.093476
F	-5.060819	-2.760938	-0.839598
F	-4.538473	-2.432008	1.225517
O	3.024029	1.399652	-1.792345
O	0.893135	-2.167005	0.404146
O	0.591689	1.064719	-2.169253
O	0.229016	1.480633	1.038861
O	1.766552	3.805257	1.286150
N	-2.587810	-0.665038	0.542869
C	4.229332	0.093588	-0.227578
C	3.173002	-1.673106	0.904255
C	4.328791	-1.418834	-0.058410
C	4.063727	0.594295	1.229128
C	3.368326	-0.566146	1.966992
C	2.971140	0.406080	-0.959396
C	1.855746	-1.446302	0.199737
C	1.803286	-0.301794	-0.708444
C	0.580416	0.179747	-1.303126
C	-0.758570	-0.377263	-0.944222
C	-1.381599	-0.185481	0.295031
C	-1.458162	-1.048471	-1.932682
C	-0.716188	0.529669	1.443209
C	-2.716629	-1.563478	-1.659928
C	-3.223973	-1.350457	-0.394334
C	-4.578873	-1.858844	0.020611
C	-0.313496	2.756250	0.764755
C	0.782476	3.673817	0.289337
C	2.847108	4.601204	0.868503
H	5.079218	0.546893	-0.737748
H	3.172928	-2.672844	1.338444
H	4.247980	-1.966630	-0.999079
H	5.280709	-1.685092	0.404934
H	5.051595	0.793481	1.644896
H	3.498770	1.525399	1.287262
H	2.428066	-0.264387	2.430047
H	4.002570	-0.950961	2.765853
H	-1.019204	-1.196278	-2.911218
H	-1.493184	0.967198	2.081191
H	-0.193380	-0.212175	2.055117
H	-3.261263	-2.105224	-2.419615
H	-0.790957	3.165141	1.665127
H	-1.082874	2.711371	-0.016964
H	1.220903	3.292665	-0.641954
H	0.325995	4.644485	0.048691
H	3.576285	4.633406	1.678398
H	3.340453	4.194110	-0.022891
H	2.539604	5.629836	0.642273
H	2.101461	1.510854	-2.180104

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	1.339492
F2	C25	1.336415
F3	C25	1.334896
O4	C15	1.297608
O4	H48	1.006903
O5	C16	1.219761
O6	C18	1.238337
O7	C22	1.400443
O7	C26	1.413029
O8	C28	1.405547
O8	C27	1.406882
N9	C24	1.323953
N9	C20	1.321493
C10	C15	1.488709
C10	C12	1.525100
C10	H29	1.089984
C10	C13	1.549234
C11	C14	1.546907
C11	H30	1.089952
C11	C16	1.510943
C11	C12	1.525525
C12	H32	1.091663
C12	H31	1.091544
C13	H33	1.090147
C13	H34	1.090647
C13	C14	1.540990
C14	H36	1.090196
C14	H35	1.090673
C15	C17	1.388505
C16	C17	1.462000
C17	C18	1.442546
C18	C19	1.493973
C19	C21	1.384559
C19	C20	1.400248
C20	C22	1.507489
C21	H37	1.082619
C21	C23	1.386855
C22	H39	1.094574
C22	H38	1.096438
C23	C24	1.380038
C23	H40	1.080388
C24	C25	1.505454
C26	H41	1.098103
C26	H42	1.097744
C26	C27	1.506355
C27	H43	1.097633
C27	H44	1.099310
C28	H45	1.090260
C28	H47	1.097188
C28	H46	1.097132

Solvation input


CPCM Dielectric	-0.03597539Eh
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	-1466.66331103	Eh
Nuclear Repulsion	2889.11729488	Eh
Electronic Energy	-4355.78060591	Eh
One Electron Energy	-7757.47731544	Eh
Two Electron Energy	3401.69670953	Eh
Potential Energy	-2927.49484476	Eh
Kinetic Energy	1460.83153373	Eh
Virial Ratio	2.00399209
Dispersion correction	-0.029130029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.79295	-46.78798	3.00497
y	26.84861	-25.65194	1.19667
z	7.04348	-7.95922	-0.91574
μ [Debye]			8.54455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66331103	Eh
Final Single Point Energy	-1466.69244106
CPCM Dielectric	-0.03597539	Eh
Nuclear Repulsion	2889.11729488	Eh
Dispersion correction	-0.029130029	Eh

Report data

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