bicyclopyrone_CONF548_octanol

Title:	bicyclopyrone_CONF548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/297528
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF548_octanol
F	-5.076017	-2.578138	1.154252
F	-5.454772	-0.626895	0.328549
F	-4.717503	-2.200520	-0.935606
O	0.909440	-2.100568	-0.474537
O	3.155234	1.323234	1.835643
O	0.704230	1.112506	2.142425
O	0.244798	1.449236	-1.078149
O	1.966171	3.644388	-1.425629
N	-2.608497	-0.587086	-0.382517
C	3.217853	-1.691678	-0.918032
C	4.346772	-0.045871	0.319543
C	4.352799	-1.553463	0.093208
C	3.506042	-0.546370	-1.920035
C	4.292959	0.511834	-1.122619
C	1.897672	-1.427910	-0.233534
C	3.077528	0.334169	1.000273
C	1.879838	-0.305759	0.703641
C	0.669783	0.209955	1.294150
C	-0.685808	-0.343203	0.990132
C	-1.374515	-0.145207	-0.212308
C	-1.340982	-1.001454	2.017789
C	-0.760040	0.533323	-1.408607
C	-2.626784	-1.482686	1.824260
C	-3.208629	-1.245773	0.595968
C	-4.617773	-1.672304	0.285744
C	-0.229774	2.743712	-0.774105
C	0.949042	3.639350	-0.454565
C	1.582599	4.157408	-2.677920
H	3.175041	-2.667746	-1.401060
H	5.198500	0.329549	0.887019
H	4.201193	-2.131987	1.006448
H	5.301943	-1.863844	-0.347903
H	4.104646	-0.935635	-2.743810
H	2.592804	-0.140972	-2.358513
H	3.839133	1.501926	-1.171357
H	5.313415	0.609077	-1.494411
H	-0.847692	-1.160110	2.968410
H	-0.308515	-0.234210	-2.044310
H	-1.560061	0.996076	-1.998504
H	-3.138980	-2.007995	2.617342
H	-0.898772	2.742417	0.096433
H	-0.811622	3.137647	-1.617233
H	0.555814	4.651375	-0.281886
H	1.421980	3.314919	0.474362
H	1.102966	5.140424	-2.593713
H	2.487053	4.272679	-3.276226
H	0.903834	3.493568	-3.224144
H	2.225736	1.489339	2.186326

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	1.335975
F2	C25	1.339880
F3	C25	1.334411
O4	C15	1.219489
O5	C16	1.296970
O5	H48	1.007242
O6	C18	1.239095
O7	C26	1.411853
O7	C22	1.399214
O8	C28	1.406609
O8	C27	1.406251
N9	C24	1.323427
N9	C20	1.321718
C10	C13	1.548804
C10	C12	1.526372
C10	C15	1.510294
C10	H29	1.089889
C11	C14	1.547179
C11	C12	1.524499
C11	C16	1.489565
C11	H30	1.090142
C12	H32	1.091691
C12	H31	1.091642
C13	C14	1.541073
C13	H34	1.091153
C13	H33	1.090165
C14	H36	1.090420
C14	H35	1.090236
C15	C17	1.462135
C16	C17	1.389950
C17	C18	1.441837
C18	C19	1.495339
C19	C20	1.399779
C19	C21	1.385145
C20	C22	1.506358
C21	C23	1.386479
C21	H37	1.082676
C22	H39	1.096427
C22	H38	1.094121
C23	C24	1.379628
C23	H40	1.080404
C24	C25	1.504611
C26	C27	1.514556
C26	H41	1.097905
C26	H42	1.097541
C27	H43	1.099382
C27	H44	1.091710
C28	H45	1.097023
C28	H47	1.095338
C28	H46	1.090548

Solvation input


CPCM Dielectric	-0.03534301Eh
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	-1466.66176135	Eh
Nuclear Repulsion	2882.88786166	Eh
Electronic Energy	-4349.54962301	Eh
One Electron Energy	-7745.12454736	Eh
Two Electron Energy	3395.57492435	Eh
Potential Energy	-2927.49877422	Eh
Kinetic Energy	1460.83701287	Eh
Virial Ratio	2.00398727
Dispersion correction	-0.028725746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.92464	-44.46900	2.45564
y	24.16481	-23.19263	0.97218
z	-13.90304	14.07803	0.17499
μ [Debye]			6.72781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66176135	Eh
CPCM Dielectric	-0.03534301	Eh
Nuclear Repulsion	2882.88786166	Eh
Dispersion correction	-0.028725746	Eh

Report data

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