bicyclopyrone_CONF503_octanol

Title:	bicyclopyrone_CONF503_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377100
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_CONF503_octanol
F	-4.208489	-2.420996	-0.468390
F	-5.073248	-0.994701	0.891355
F	-4.644081	-0.427485	-1.140318
O	1.035217	-2.277568	-0.018160
O	3.759199	1.234141	1.509487
O	1.307582	1.378568	1.918301
O	0.910730	1.600040	-1.239959
O	-1.857303	2.805207	-0.717198
N	-2.036777	-0.290764	-0.680700
C	3.352654	-2.254458	-0.579853
C	4.712184	-0.528232	0.251028
C	4.536200	-2.039599	0.359159
C	3.734424	-1.402934	-1.813903
C	4.652279	-0.287411	-1.276343
C	2.099494	-1.686054	0.043306
C	3.528058	0.131721	0.868103
C	2.249778	-0.390435	0.709224
C	1.135312	0.387407	1.198045
C	-0.269437	0.008592	0.873017
C	-0.797449	0.081090	-0.420530
C	-1.101399	-0.388182	1.905244
C	0.011323	0.578895	-1.590272
C	-2.408302	-0.756898	1.627655
C	-2.811604	-0.702626	0.308138
C	-4.192319	-1.131947	-0.104532
C	0.442267	2.928047	-1.379472
C	-0.613641	3.372237	-0.391366
C	-2.824354	2.981797	0.284693
H	3.175960	-3.299809	-0.832586
H	5.626998	-0.146826	0.704505
H	4.356905	-2.384685	1.379068
H	5.424275	-2.550318	-0.017663
H	4.266659	-2.030702	-2.528741
H	2.858849	-1.010540	-2.333385
H	4.294447	0.712202	-1.525140
H	5.660414	-0.375231	-1.681730
H	-0.732762	-0.434615	2.922026
H	0.601772	-0.251121	-1.992804
H	-0.674180	0.885297	-2.387044
H	-3.068813	-1.072905	2.422583
H	0.082115	3.100424	-2.402396
H	1.318759	3.562849	-1.235716
H	-0.310990	3.112237	0.631575
H	-0.664888	4.470698	-0.432409
H	-3.742837	2.493602	-0.041781
H	-2.518814	2.538834	1.240628
H	-3.046701	4.041519	0.463745
H	2.878011	1.571368	1.856459

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	1.339515
F2	C25	1.336661
F3	C25	1.331619
O4	C15	1.219161
O5	H48	1.005288
O5	C16	1.296198
O6	C18	1.237274
O7	C22	1.405130
O7	C26	1.415106
O8	C27	1.405128
O8	C28	1.403623
N9	C24	1.322039
N9	C20	1.319810
C10	C13	1.547165
C10	H29	1.089887
C10	C12	1.526004
C10	C15	1.510570
C11	C12	1.525416
C11	H30	1.089953
C11	C14	1.547400
C11	C16	1.489454
C12	H32	1.091561
C12	H31	1.091534
C13	H33	1.090119
C13	H34	1.091085
C13	C14	1.541370
C14	H35	1.090491
C14	H36	1.090132
C15	C17	1.464466
C16	C17	1.389924
C17	C18	1.444306
C18	C19	1.490793
C19	C21	1.383865
C19	C20	1.399041
C20	C22	1.506724
C21	C23	1.386002
C21	H37	1.082541
C22	H38	1.095257
C22	H39	1.094825
C23	H40	1.080762
C23	C24	1.380841
C24	C25	1.503658
C26	C27	1.512812
C26	H41	1.098088
C26	H42	1.091731
C27	H43	1.098001
C27	H44	1.100421
C28	H46	1.096988
C28	H47	1.097501
C28	H45	1.090198

Solvation input


CPCM Dielectric	-0.03535544Eh
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	-1466.65896256	Eh
Nuclear Repulsion	2930.94310527	Eh
Electronic Energy	-4397.60206783	Eh
One Electron Energy	-7841.63856017	Eh
Two Electron Energy	3444.03649234	Eh
Potential Energy	-2927.52907614	Eh
Kinetic Energy	1460.87011357	Eh
Virial Ratio	2.00396260
Dispersion correction	-0.030202068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.12758	-34.05286	3.07472
y	15.81875	-14.97173	0.84701
z	-4.93961	5.62354	0.68393
μ [Debye]			8.29074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65896256	Eh
Final Single Point Energy	-1466.68916463
CPCM Dielectric	-0.03535544	Eh
Nuclear Repulsion	2930.94310527	Eh
Dispersion correction	-0.030202068	Eh

Report data

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