bicyclopyrone_CONF511_octanol

Title:	bicyclopyrone_CONF511_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377096
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_CONF511_octanol
F	-5.481128	-0.877288	0.055919
F	-4.522987	-2.497242	-0.980345
F	-4.980400	-2.686621	1.112240
O	0.753954	-1.480435	-1.044835
O	3.125627	1.244168	1.964068
O	0.638283	1.341836	2.023039
O	-0.466573	2.420008	-0.530557
O	2.215143	2.663555	-1.572662
N	-2.988945	-0.019973	0.117038
C	3.118155	-1.676797	-0.882618
C	4.290927	-0.311296	0.615367
C	4.039444	-1.787670	0.326029
C	3.827163	-0.620078	-1.764597
C	4.643147	0.243285	-0.784177
C	1.769646	-1.134160	-0.465580
C	3.012720	0.294350	1.089306
C	1.779796	-0.138816	0.609646
C	0.583346	0.427624	1.192802
C	-0.754276	-0.169936	0.903103
C	-1.803667	0.540611	0.318549
C	-0.993726	-1.470923	1.322871
C	-1.718906	1.993487	-0.083815
C	-2.241871	-2.036534	1.140459
C	-3.200508	-1.260471	0.512835
C	-4.557218	-1.825925	0.180055
C	-0.130925	2.017750	-1.841249
C	1.041190	2.834712	-2.333443
C	2.435685	3.638219	-0.579108
H	2.962656	-2.617597	-1.410832
H	5.074651	-0.120051	1.348835
H	3.600593	-2.328330	1.166544
H	4.973947	-2.283874	0.057606
H	4.481093	-1.126747	-2.474433
H	3.120899	-0.031927	-2.352071
H	4.437726	1.308294	-0.880769
H	5.713920	0.111329	-0.941533
H	-0.207652	-2.044826	1.797807
H	-2.499326	2.180317	-0.831329
H	-1.967839	2.603504	0.790100
H	-2.440315	-3.047377	1.468443
H	-0.970473	2.185416	-2.529784
H	0.104505	0.947718	-1.880117
H	1.257134	2.509057	-3.355554
H	0.760553	3.894199	-2.388436
H	3.445642	3.495619	-0.193661
H	2.376587	4.653739	-0.988271
H	1.736885	3.573498	0.258730
H	2.197372	1.559268	2.189463

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	1.330012
F2	C25	1.341032
F3	C25	1.337479
O4	C15	1.219456
O5	C16	1.296191
O5	H48	1.005857
O6	C18	1.236161
O7	C22	1.396365
O7	C26	1.411519
O8	C28	1.409169
O8	C27	1.409343
N9	C24	1.319185
N9	C20	1.326554
C10	C13	1.548300
C10	C15	1.512234
C10	H29	1.090089
C10	C12	1.523776
C11	C12	1.525333
C11	H30	1.090309
C11	C16	1.491723
C11	C14	1.546073
C12	H32	1.091588
C12	H31	1.091498
C13	H34	1.090805
C13	H33	1.090048
C13	C14	1.540276
C14	H35	1.088932
C14	H36	1.090288
C15	C17	1.465238
C16	C17	1.392052
C17	C18	1.446519
C18	C19	1.493397
C19	C21	1.387843
C19	C20	1.395637
C20	C22	1.509944
C21	C23	1.382409
C21	H37	1.082978
C22	H38	1.096694
C22	H39	1.094448
C23	H40	1.081091
C23	C24	1.383897
C24	C25	1.507031
C26	H42	1.096315
C26	H41	1.098651
C26	C27	1.511137
C27	H43	1.094255
C27	H44	1.097403
C28	H47	1.092924
C28	H45	1.090375
C28	H46	1.096443

Solvation input


CPCM Dielectric	-0.03455423Eh
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	-1466.65960348	Eh
Nuclear Repulsion	2900.66306585	Eh
Electronic Energy	-4367.32266933	Eh
One Electron Energy	-7780.82167018	Eh
Two Electron Energy	3413.49900085	Eh
Potential Energy	-2927.48864357	Eh
Kinetic Energy	1460.82904009	Eh
Virial Ratio	2.00399127
Dispersion correction	-0.029985051	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.99960	-46.80131	3.19829
y	20.42372	-20.56534	-0.14162
z	-10.66536	10.92198	0.25662
μ [Debye]			8.16349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65960348	Eh
Final Single Point Energy	-1466.68958853
CPCM Dielectric	-0.03455423	Eh
Nuclear Repulsion	2900.66306585	Eh
Dispersion correction	-0.029985051	Eh

Report data

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