bicyclopyrone_CONF1484_octanol

Title:	bicyclopyrone_CONF1484_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377125
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_CONF1484_octanol
F	-5.314080	-0.877077	-0.026854
F	-4.915089	-2.767017	-0.977576
F	-4.453606	-2.483343	1.106718
O	3.245274	1.294804	-1.694616
O	1.030984	-2.241062	0.475159
O	0.798970	1.052562	-2.034708
O	0.328465	1.404664	1.155632
O	0.517819	4.857437	0.071754
N	-2.454880	-0.737480	0.520982
C	4.452077	-0.131905	-0.244862
C	3.343861	-1.851288	0.908489
C	4.471312	-1.649609	-0.099957
C	4.401295	0.346399	1.225306
C	3.629978	-0.760552	1.969805
C	3.177472	0.269509	-0.903010
C	2.015895	-1.557762	0.251858
C	1.986537	-0.393955	-0.633500
C	0.772251	0.130352	-1.208671
C	-0.575120	-0.437140	-0.898159
C	-1.237739	-0.264275	0.322666
C	-1.244646	-1.088772	-1.919759
C	-0.611751	0.428706	1.505193
C	-2.514829	-1.600700	-1.698059
C	-3.064627	-1.401610	-0.448418
C	-4.441450	-1.890287	-0.088422
C	-0.233631	2.639822	0.760648
C	0.920795	3.618293	0.596320
C	-0.211236	5.661212	0.968649
H	5.298207	0.280340	-0.794794
H	3.310383	-2.852470	1.337836
H	4.318120	-2.178953	-1.042261
H	5.425493	-1.976426	0.317490
H	5.423126	0.432119	1.595759
H	3.941487	1.329775	1.329214
H	2.716997	-0.390111	2.438397
H	4.239440	-1.188669	2.765636
H	-0.774329	-1.222087	-2.885781
H	-1.413295	0.839999	2.130345
H	-0.091675	-0.318496	2.111965
H	-3.037572	-2.124048	-2.485648
H	-0.942827	2.987008	1.522974
H	-0.787097	2.550955	-0.183353
H	1.434565	3.745369	1.559949
H	1.647803	3.204665	-0.107348
H	-0.314797	6.648713	0.518132
H	-1.217428	5.278118	1.169159
H	0.304940	5.777615	1.929393
H	2.317686	1.460267	-2.048893

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	1.338607
F2	C25	1.335509
F3	C25	1.334250
O4	C15	1.297099
O4	H48	1.006633
O5	C16	1.219349
O6	C18	1.238355
O7	C22	1.399533
O7	C26	1.413358
O8	C28	1.407834
O8	C27	1.404648
N9	C20	1.320865
N9	C24	1.323857
C10	C15	1.489601
C10	H29	1.090095
C10	C13	1.546851
C10	C12	1.524727
C11	C14	1.548535
C11	H30	1.089874
C11	C16	1.510237
C11	C12	1.526035
C12	H31	1.091609
C12	H32	1.091574
C13	H34	1.090527
C13	H33	1.090285
C13	C14	1.540957
C14	H36	1.089989
C14	H35	1.091027
C15	C17	1.389657
C16	C17	1.462589
C17	C18	1.442293
C18	C19	1.494615
C19	C20	1.399771
C19	C21	1.384397
C20	C22	1.506802
C21	H37	1.082668
C21	C23	1.387294
C22	H38	1.096563
C22	H39	1.094058
C23	C24	1.379680
C23	H40	1.080486
C24	C25	1.504674
C26	H42	1.097889
C26	H41	1.097560
C26	C27	1.522205
C27	H44	1.093059
C27	H43	1.099404
C28	H45	1.090343
C28	H47	1.096821
C28	H46	1.095166

Solvation input


CPCM Dielectric	-0.03593905Eh
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	-1466.66025545	Eh
Nuclear Repulsion	2851.19299191	Eh
Electronic Energy	-4317.85324737	Eh
One Electron Energy	-7681.14682825	Eh
Two Electron Energy	3363.29358089	Eh
Potential Energy	-2927.49788160	Eh
Kinetic Energy	1460.83762614	Eh
Virial Ratio	2.00398582
Dispersion correction	-0.027710825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.75012	-40.85029	2.89983
y	26.73742	-26.22399	0.51343
z	10.66772	-10.43407	0.23365
μ [Debye]			7.50895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66025545	Eh
Final Single Point Energy	-1466.68796628
CPCM Dielectric	-0.03593905	Eh
Nuclear Repulsion	2851.19299191	Eh
Dispersion correction	-0.027710825	Eh

Report data

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