bicyclopyrone_CONF900_octanol

Title:	bicyclopyrone_CONF900_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377045
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_CONF900_octanol
F	-4.663194	-2.484158	-1.072359
F	-5.008226	-2.870755	1.017013
F	-5.483793	-0.947189	0.183873
O	0.882315	-1.968261	-0.741639
O	3.038552	1.333623	1.818963
O	0.586874	1.092481	2.050655
O	-0.158896	1.715600	-0.859037
O	0.596251	4.420680	-0.538792
N	-2.691794	-0.662563	-0.474195
C	3.232713	-1.639351	-0.973492
C	4.300357	-0.018224	0.344502
C	4.291501	-1.526559	0.118573
C	3.635995	-0.514028	-1.955936
C	4.364749	0.537660	-1.097036
C	1.867102	-1.335785	-0.399220
C	2.996150	0.373975	0.948761
C	1.807784	-0.240215	0.567625
C	0.579931	0.222281	1.171142
C	-0.746623	-0.397598	0.862970
C	-1.490101	-0.144980	-0.295973
C	-1.311236	-1.197626	1.840462
C	-0.966201	0.713294	-1.409789
C	-2.568038	-1.750559	1.641516
C	-3.209024	-1.448194	0.458654
C	-4.594466	-1.946922	0.147737
C	0.627727	2.405627	-1.801783
C	1.448097	3.447023	-1.088239
C	1.281224	5.353597	0.255866
H	3.198771	-2.617078	-1.454066
H	5.117057	0.340282	0.971129
H	4.061336	-2.100211	1.018187
H	5.263541	-1.858611	-0.251050
H	4.305441	-0.925718	-2.711553
H	2.778137	-0.102195	-2.489484
H	3.929479	1.534272	-1.180446
H	5.412200	0.624799	-1.386502
H	-0.773473	-1.406423	2.756547
H	-0.400663	0.082707	-2.111688
H	-1.811124	1.130624	-1.971044
H	-3.011699	-2.380037	2.399240
H	-0.003067	2.877176	-2.567187
H	1.308076	1.719631	-2.324320
H	2.056891	2.971826	-0.305501
H	2.149410	3.889827	-1.810048
H	1.791273	4.878453	1.103119
H	2.030077	5.917971	-0.313745
H	0.551170	6.060089	0.651372
H	2.092285	1.494415	2.129746

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	1.334908
F2	C25	1.334281
F3	C25	1.338534
O4	C15	1.219460
O5	H48	1.008891
O5	C16	1.296138
O6	C18	1.237271
O7	C26	1.408433
O7	C22	1.399888
O8	C28	1.403924
O8	C27	1.405540
N9	C20	1.320500
N9	C24	1.324745
C10	C15	1.512228
C10	C13	1.547315
C10	H29	1.089979
C10	C12	1.525241
C11	H30	1.090040
C11	C12	1.525187
C11	C16	1.489935
C11	C14	1.546346
C12	H32	1.091669
C12	H31	1.091493
C13	H33	1.090231
C13	H34	1.090963
C13	C14	1.541051
C14	H35	1.090712
C14	H36	1.090201
C15	C17	1.462389
C16	C17	1.390938
C17	C18	1.444215
C18	C19	1.496317
C19	C20	1.399902
C19	C21	1.383591
C20	C22	1.500564
C21	C23	1.387395
C21	H37	1.082588
C22	H38	1.100062
C22	H39	1.096844
C23	H40	1.080381
C23	C24	1.378931
C24	C25	1.504941
C26	H42	1.098413
C26	H41	1.098227
C26	C27	1.505542
C27	H44	1.099511
C27	H43	1.099600
C28	H47	1.090199
C28	H46	1.097158
C28	H45	1.097155

Solvation input


CPCM Dielectric	-0.04249079Eh
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	-1466.66290205	Eh
Nuclear Repulsion	2861.55302962	Eh
Electronic Energy	-4328.21593167	Eh
One Electron Energy	-7702.08654743	Eh
Two Electron Energy	3373.87061575	Eh
Potential Energy	-2927.51134501	Eh
Kinetic Energy	1460.84844296	Eh
Virial Ratio	2.00398019
Dispersion correction	-0.027977913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.44974	-47.87101	4.57873
y	26.31315	-25.95974	0.35340
z	-9.55917	9.50764	-0.05153
μ [Debye]			11.67355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66290205	Eh
Final Single Point Energy	-1466.69087996
CPCM Dielectric	-0.04249079	Eh
Nuclear Repulsion	2861.55302962	Eh
Dispersion correction	-0.027977913	Eh

Report data

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