bicyclopyrone_CONF1126_octanol

Title:	bicyclopyrone_CONF1126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377145
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_CONF1126_octanol
F	4.520928	2.472293	0.998869
F	5.311258	0.899663	-0.231037
F	4.844951	2.809988	-1.102218
O	-1.023092	1.933322	0.938233
O	-3.190153	-1.377559	-1.592521
O	-0.806035	-1.034213	-1.974826
O	0.009507	-1.830310	0.942817
O	-1.060167	-4.478530	1.075965
N	2.565129	0.584773	0.428803
C	-3.350609	1.527764	1.269534
C	-4.437708	-0.153579	0.028037
C	-4.084748	0.203978	1.468714
C	-4.255969	2.278856	0.264893
C	-4.983854	1.178941	-0.532872
C	-2.002296	1.272279	0.637380
C	-3.180941	-0.504978	-0.709667
C	-1.970418	0.216061	-0.375523
C	-0.803460	-0.153110	-1.025214
C	0.540456	0.430716	-0.798048
C	1.347866	0.092138	0.295515
C	1.055622	1.276891	-1.763430
C	0.869224	-0.821891	1.394511
C	2.331755	1.799055	-1.608181
C	3.036319	1.420866	-0.484949
C	4.433899	1.907734	-0.208169
C	0.667663	-2.911622	0.314405
C	-0.355926	-3.971126	-0.029634
C	-0.305995	-5.329533	1.903377
H	-3.199727	2.092493	2.189749
H	-5.150131	-0.972657	-0.072430
H	-3.484760	-0.557560	1.971448
H	-4.992985	0.353882	2.055683
H	-4.968387	2.891291	0.818099
H	-3.690813	2.957815	-0.374977
H	-4.838850	1.268978	-1.610102
H	-6.059302	1.215687	-0.357184
H	0.464617	1.548296	-2.628715
H	1.743292	-1.230858	1.914950
H	0.312935	-0.228128	2.125935
H	2.740981	2.468570	-2.350662
H	1.453122	-3.310375	0.969985
H	1.163997	-2.603370	-0.615206
H	-1.106321	-3.551505	-0.704208
H	0.159865	-4.770927	-0.579183
H	0.134029	-6.163704	1.343127
H	0.503332	-4.813487	2.431655
H	-0.980791	-5.743405	2.653187
H	-1.769626	-1.368273	-2.061250

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	1.335381
F2	C25	1.336596
F3	C25	1.335047
O4	C15	1.219152
O5	C16	1.241335
O6	C18	1.295420
O6	H48	1.023510
O7	C26	1.413261
O7	C22	1.400018
O8	C27	1.405618
O8	C28	1.406269
N9	C20	1.319918
N9	C24	1.325147
C10	C15	1.510907
C10	H29	1.090174
C10	C13	1.546971
C10	C12	1.526775
C11	H30	1.090197
C11	C12	1.525771
C11	C16	1.499050
C11	C14	1.545479
C12	H31	1.092093
C12	H32	1.091741
C13	H34	1.090789
C13	C14	1.541447
C13	H33	1.090254
C14	H35	1.090668
C14	H36	1.090323
C15	C17	1.463757
C16	C17	1.448073
C17	C18	1.385704
C18	C19	1.482757
C19	C20	1.400866
C19	C21	1.383246
C20	C22	1.507428
C21	C23	1.387542
C21	H37	1.082435
C22	H38	1.096406
C22	H39	1.094072
C23	H40	1.080275
C23	C24	1.378799
C24	C25	1.505615
C26	C27	1.512827
C26	H42	1.097972
C26	H41	1.098060
C27	H44	1.098966
C27	H43	1.092806
C28	H45	1.096970
C28	H46	1.095624
C28	H47	1.090346

Solvation input


CPCM Dielectric	-0.03726763Eh
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	-1466.66067604	Eh
Nuclear Repulsion	2841.11151765	Eh
Electronic Energy	-4307.77219370	Eh
One Electron Energy	-7661.13454047	Eh
Two Electron Energy	3353.36234678	Eh
Potential Energy	-2927.50349116	Eh
Kinetic Energy	1460.84281511	Eh
Virial Ratio	2.00398254
Dispersion correction	-0.026714648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.29962	41.57013	-1.72950
y	-24.81127	24.41973	-0.39155
z	7.08125	-7.85232	-0.77108
μ [Debye]			4.91496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66067604	Eh
Final Single Point Energy	-1466.68739069
CPCM Dielectric	-0.03726763	Eh
Nuclear Repulsion	2841.11151765	Eh
Dispersion correction	-0.026714648	Eh

Report data

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