bicyclopyrone_CONF1598_octanol

Title:	bicyclopyrone_CONF1598_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377112
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_CONF1598_octanol
F	-5.274636	-0.731018	-0.849396
F	-4.823129	-2.835064	-0.868328
F	-4.627702	-1.707237	0.952366
O	3.500753	0.757123	-2.033633
O	0.853869	-1.890962	0.813065
O	1.103223	0.482779	-2.590164
O	0.059548	1.989513	-0.147156
O	-0.121789	3.486984	2.477215
N	-2.485783	-0.355076	0.011438
C	4.476650	-0.255772	-0.130475
C	3.153093	-1.531607	1.329114
C	4.362282	-1.677617	0.409938
C	4.365110	0.599106	1.152854
C	3.456611	-0.219127	2.090745
C	3.290892	0.015504	-0.992445
C	1.901138	-1.350235	0.501348
C	2.031486	-0.481249	-0.669929
C	0.926370	-0.134971	-1.533273
C	-0.469314	-0.566297	-1.222829
C	-1.243910	0.027239	-0.219885
C	-1.044535	-1.551897	-2.003176
C	-0.711552	1.128358	0.651743
C	-2.345804	-1.959613	-1.744940
C	-3.011955	-1.330563	-0.713558
C	-4.438173	-1.659345	-0.366664
C	1.039631	2.753888	0.517807
C	0.492514	3.930850	1.292584
C	-0.779309	4.515423	3.172875
H	5.390506	-0.058002	-0.690925
H	3.006712	-2.377106	2.001126
H	4.235756	-2.431333	-0.369256
H	5.254520	-1.935266	0.983766
H	5.362889	0.716862	1.576199
H	3.984169	1.601504	0.955270
H	2.547744	0.317273	2.368744
H	3.974545	-0.457181	3.019916
H	-0.481461	-2.021140	-2.799813
H	-1.558626	1.638093	1.119102
H	-0.110518	0.692091	1.461854
H	-2.803164	-2.736179	-2.341079
H	1.700213	3.139465	-0.261951
H	1.644899	2.121174	1.180778
H	1.325714	4.612525	1.517947
H	-0.213745	4.490589	0.662990
H	-1.208227	4.087434	4.079141
H	-0.095839	5.322210	3.464798
H	-1.592039	4.958445	2.584468
H	2.621058	0.844512	-2.520059

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	1.339586
F2	C25	1.334981
F3	C25	1.333437
O4	C15	1.295420
O4	H48	1.009015
O5	C16	1.219150
O6	C18	1.236896
O7	C22	1.405142
O7	C26	1.409613
O8	C28	1.404978
O8	C27	1.406320
N9	C20	1.319820
N9	C24	1.324406
C10	C15	1.490840
C10	C12	1.525375
C10	H29	1.090115
C10	C13	1.546024
C11	C16	1.511782
C11	C14	1.547517
C11	H30	1.089906
C11	C12	1.525890
C12	H31	1.091439
C12	H32	1.091673
C13	H34	1.090393
C13	H33	1.090252
C13	C14	1.540946
C14	H36	1.090084
C14	H35	1.091351
C15	C17	1.391720
C16	C17	1.464246
C17	C18	1.444490
C18	C19	1.493436
C19	C20	1.399350
C19	C21	1.382472
C20	C22	1.501867
C21	H37	1.082530
C21	C23	1.387883
C22	H39	1.099023
C22	H38	1.093521
C23	H40	1.080562
C23	C24	1.379569
C24	C25	1.504171
C26	H41	1.092273
C26	H42	1.098275
C26	C27	1.511574
C27	H44	1.099317
C27	H43	1.099860
C28	H46	1.096930
C28	H47	1.096823
C28	H45	1.090167

Solvation input


CPCM Dielectric	-0.03923240Eh
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	-1466.66121518	Eh
Nuclear Repulsion	2849.48714362	Eh
Electronic Energy	-4316.14835880	Eh
One Electron Energy	-7678.21312449	Eh
Two Electron Energy	3362.06476569	Eh
Potential Energy	-2927.51735330	Eh
Kinetic Energy	1460.85613812	Eh
Virial Ratio	2.00397375
Dispersion correction	-0.027535979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.03429	-41.07934	3.95495
y	26.17795	-25.28129	0.89665
z	17.63443	-17.27740	0.35703
μ [Debye]			10.34766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66121518	Eh
Final Single Point Energy	-1466.68875115
CPCM Dielectric	-0.0392324	Eh
Nuclear Repulsion	2849.48714362	Eh
Dispersion correction	-0.027535979	Eh

Report data

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