bicyclopyrone_CONF890_octanol

Title:	bicyclopyrone_CONF890_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377047
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_CONF890_octanol
F	-5.536201	-1.194052	-0.306978
F	-4.789367	-3.119918	-0.907641
F	-4.639218	-2.496903	1.145868
O	0.826838	-1.470349	1.109738
O	2.907627	1.598019	-1.784737
O	0.435979	1.374100	-1.890881
O	-0.137070	1.680850	1.167335
O	1.364281	3.849370	0.236087
N	-2.817361	-0.564286	0.513246
C	3.205212	-1.326744	1.045946
C	4.222713	0.284917	-0.321417
C	4.065139	-0.070671	1.152611
C	3.890525	-2.123714	-0.090084
C	4.617692	-1.070922	-0.949232
C	1.807985	-0.937993	0.619578
C	2.891542	0.684302	-0.862515
C	1.721447	0.080783	-0.425170
C	0.469447	0.508070	-1.009756
C	-0.821114	-0.194759	-0.719532
C	-1.658849	0.055606	0.370743
C	-1.251665	-1.104039	-1.672705
C	-1.337704	1.036538	1.458975
C	-2.462454	-1.759973	-1.513197
C	-3.202477	-1.449014	-0.390727
C	-4.544591	-2.072995	-0.115899
C	0.146926	2.789455	1.987250
C	1.456830	3.401857	1.564377
C	2.510222	4.547264	-0.180544
H	3.140984	-1.896844	1.972674
H	4.950454	1.071696	-0.521705
H	3.608511	0.724864	1.744964
H	5.037373	-0.301393	1.591965
H	4.601297	-2.826609	0.344485
H	3.177381	-2.715093	-0.665871
H	4.363598	-1.132027	-2.007710
H	5.699781	-1.183191	-0.874829
H	-0.638002	-1.317610	-2.538772
H	-2.170158	1.749629	1.537985
H	-1.289010	0.503249	2.418748
H	-2.796776	-2.476142	-2.249726
H	0.231146	2.490944	3.040179
H	-0.659163	3.533037	1.923749
H	1.674544	4.230780	2.252801
H	2.272507	2.672868	1.679120
H	2.383414	4.809463	-1.230890
H	2.655582	5.473746	0.388922
H	3.425517	3.951379	-0.082818
H	1.954947	1.748210	-2.071396

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	1.338784
F2	C25	1.335222
F3	C25	1.334432
O4	C15	1.219143
O5	C16	1.298318
O5	H48	1.006146
O6	C18	1.235924
O7	C22	1.393454
O7	C26	1.407807
O8	C27	1.404702
O8	C28	1.404926
N9	C20	1.321637
N9	C24	1.322205
C10	C12	1.525966
C10	C15	1.511675
C10	H29	1.089938
C10	C13	1.547701
C11	C16	1.491413
C11	H30	1.090295
C11	C14	1.545464
C11	C12	1.524477
C12	H32	1.091560
C12	H31	1.091910
C13	H33	1.090004
C13	H34	1.090795
C13	C14	1.541194
C14	H35	1.090263
C14	H36	1.090439
C15	C17	1.461811
C16	C17	1.387310
C17	C18	1.446312
C18	C19	1.497914
C19	C20	1.397563
C19	C21	1.385894
C20	C22	1.499870
C21	H37	1.082713
C21	C23	1.386255
C22	H38	1.098964
C22	H39	1.099060
C23	C24	1.379952
C23	H40	1.080344
C24	C25	1.505375
C26	C27	1.506554
C26	H41	1.097662
C26	H42	1.098511
C27	H43	1.099291
C27	H44	1.099964
C28	H46	1.097174
C28	H47	1.096537
C28	H45	1.089979

Solvation input


CPCM Dielectric	-0.04043851Eh
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	-1466.66266880	Eh
Nuclear Repulsion	2877.92548508	Eh
Electronic Energy	-4344.58815388	Eh
One Electron Energy	-7735.88198068	Eh
Two Electron Energy	3391.29382680	Eh
Potential Energy	-2927.52040582	Eh
Kinetic Energy	1460.85773702	Eh
Virial Ratio	2.00397365
Dispersion correction	-0.027997277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.24393	-49.17562	4.06831
y	23.94580	-23.20496	0.74085
z	6.55649	-6.40689	0.14960
μ [Debye]			10.51774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6626688	Eh
Final Single Point Energy	-1466.69066608
CPCM Dielectric	-0.04043851	Eh
Nuclear Repulsion	2877.92548508	Eh
Dispersion correction	-0.027997277	Eh

Report data

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