bicyclopyrone_CONF692_octanol

Title:	bicyclopyrone_CONF692_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377073
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_CONF692_octanol
F	-4.454895	-2.316871	1.496993
F	-5.439664	-1.125281	0.005716
F	-4.759151	-3.106337	-0.483315
O	0.864861	-1.788965	0.934419
O	3.085285	1.363278	-1.756109
O	0.648361	1.027299	-2.108183
O	-0.121230	1.932606	0.765097
O	0.821446	4.755948	0.268537
N	-2.620979	-0.537802	0.621653
C	3.196919	-1.408334	1.236812
C	4.282646	0.196423	-0.082310
C	3.970781	-0.102277	1.379751
C	4.066762	-2.216903	0.243286
C	4.812905	-1.162719	-0.597479
C	1.846139	-1.141000	0.611280
C	3.005781	0.505317	-0.785901
C	1.814487	-0.113825	-0.429834
C	0.610735	0.266369	-1.134338
C	-0.718780	-0.318505	-0.782534
C	-1.449941	0.014772	0.362862
C	-1.279130	-1.210781	-1.680105
C	-0.954668	0.994555	1.385010
C	-2.503429	-1.797456	-1.396720
C	-3.118644	-1.432980	-0.216873
C	-4.447275	-2.002477	0.200783
C	0.570914	2.752693	1.679004
C	1.479828	3.722263	0.958134
C	0.396747	4.442171	-1.037032
H	3.043244	-1.938783	2.176662
H	4.991480	1.009968	-0.238194
H	3.406071	0.690206	1.874586
H	4.894022	-0.257228	1.941003
H	4.769775	-2.832767	0.804408
H	3.471731	-2.897564	-0.366834
H	4.665417	-1.289019	-1.670263
H	5.887331	-1.204905	-0.417540
H	-0.754243	-1.477260	-2.588729
H	-1.816264	1.472191	1.867677
H	-0.418094	0.444835	2.172583
H	-2.940933	-2.507861	-2.083210
H	1.192218	2.140423	2.348863
H	-0.135651	3.304351	2.314203
H	2.100286	4.199516	1.721996
H	2.161230	3.175131	0.292696
H	1.184453	3.946375	-1.615810
H	-0.497015	3.812927	-1.061656
H	0.157928	5.381498	-1.537750
H	2.168516	1.437343	-2.164254

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	1.333815
F2	C25	1.338790
F3	C25	1.335576
O4	C15	1.219502
O5	C16	1.297583
O5	H48	1.006247
O6	C18	1.236448
O7	C26	1.409550
O7	C22	1.399589
O8	C28	1.408310
O8	C27	1.406242
N9	C24	1.323684
N9	C20	1.320470
C10	C12	1.524821
C10	C13	1.548388
C10	C15	1.512404
C10	H29	1.090096
C11	C12	1.524501
C11	C16	1.490248
C11	H30	1.090230
C11	C14	1.547204
C12	H31	1.091691
C12	H32	1.091507
C13	H33	1.090126
C13	H34	1.090691
C13	C14	1.541077
C14	H35	1.090216
C14	H36	1.090206
C15	C17	1.462877
C16	C17	1.388993
C17	C18	1.445646
C18	C19	1.494474
C19	C21	1.384118
C19	C20	1.399143
C20	C22	1.500019
C21	H37	1.082643
C21	C23	1.386868
C22	H39	1.100170
C22	H38	1.097019
C23	C24	1.379627
C23	H40	1.080441
C24	C25	1.504667
C26	H42	1.098653
C26	C27	1.511901
C26	H41	1.099820
C27	H43	1.093720
C27	H44	1.098394
C28	H47	1.090912
C28	H46	1.093327
C28	H45	1.096028

Solvation input


CPCM Dielectric	-0.03817774Eh
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	-1466.66087440	Eh
Nuclear Repulsion	2870.09518906	Eh
Electronic Energy	-4336.75606346	Eh
One Electron Energy	-7718.69941578	Eh
Two Electron Energy	3381.94335232	Eh
Potential Energy	-2927.51293927	Eh
Kinetic Energy	1460.85206487	Eh
Virial Ratio	2.00397632
Dispersion correction	-0.028629544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.06674	-45.18040	3.88634
y	21.70313	-21.96520	-0.26207
z	2.54805	-2.76474	-0.21669
μ [Debye]			9.91604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6608744	Eh
Final Single Point Energy	-1466.68950394
CPCM Dielectric	-0.03817774	Eh
Nuclear Repulsion	2870.09518906	Eh
Dispersion correction	-0.028629544	Eh

Report data

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