bicyclopyrone_CONF1457_octanol

Title:	bicyclopyrone_CONF1457_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377132
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_CONF1457_octanol
F	-4.903957	-2.761375	-0.856884
F	-4.443004	-2.455198	1.224929
F	-5.347780	-0.877545	0.083946
O	3.138311	1.537712	-1.558107
O	1.043108	-2.320252	0.120313
O	0.680756	1.304576	-1.855506
O	0.400819	1.274143	1.367484
O	0.447622	4.858113	0.821952
N	-2.411180	-0.804311	0.655383
C	4.401572	-0.041640	-0.328502
C	3.353128	-1.936357	0.583129
C	4.458971	-1.563926	-0.400557
C	4.357884	0.222555	1.195629
C	3.629833	-1.000870	1.785791
C	3.108547	0.414316	-0.910073
C	2.007695	-1.585442	-0.006855
C	1.936459	-0.303994	-0.709584
C	0.697323	0.281541	-1.157572
C	-0.629767	-0.324761	-0.839195
C	-1.206775	-0.306339	0.435322
C	-1.367506	-0.849416	-1.886567
C	-0.498493	0.239149	1.649856
C	-2.620884	-1.390599	-1.643629
C	-3.086123	-1.347589	-0.344758
C	-4.448644	-1.869446	0.027363
C	-0.208253	2.533405	1.166532
C	0.914863	3.542513	0.980443
C	-0.157916	5.112965	-0.422965
H	5.230290	0.466033	-0.821976
H	3.351247	-2.988995	0.865824
H	4.303761	-1.957886	-1.406552
H	5.427046	-1.922632	-0.045736
H	5.381687	0.287412	1.564696
H	3.869941	1.166307	1.441821
H	2.715510	-0.727538	2.314390
H	4.264254	-1.520787	2.503586
H	-0.962898	-0.861846	-2.890589
H	-1.254954	0.543707	2.383036
H	0.076910	-0.569758	2.110399
H	-3.196259	-1.817082	-2.452863
H	-0.819269	2.809835	2.036467
H	-0.875019	2.513017	0.294761
H	1.548298	3.540231	1.871429
H	1.546095	3.245972	0.131353
H	-0.269147	6.193129	-0.523041
H	0.454041	4.753911	-1.259666
H	-1.152845	4.664394	-0.516767
H	2.200398	1.730947	-1.865972

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	1.335942
F2	C25	1.333155
F3	C25	1.339968
O4	C15	1.297248
O4	H48	1.005883
O5	C16	1.219240
O6	C18	1.238542
O7	C22	1.399896
O7	C26	1.413185
O8	C28	1.407638
O8	C27	1.405075
N9	C20	1.321739
N9	C24	1.323246
C10	C15	1.489307
C10	H29	1.089964
C10	C13	1.547476
C10	C12	1.525071
C11	C14	1.548579
C11	H30	1.089939
C11	C16	1.510435
C11	C12	1.526182
C12	H31	1.091476
C12	H32	1.091667
C13	H34	1.090581
C13	H33	1.090225
C13	C14	1.541142
C14	H36	1.089969
C14	H35	1.090923
C15	C17	1.389228
C16	C17	1.463220
C17	C18	1.441875
C18	C19	1.493363
C19	C20	1.399168
C19	C21	1.384381
C20	C22	1.508083
C21	H37	1.082554
C21	C23	1.386670
C22	H38	1.096605
C22	H39	1.094312
C23	C24	1.380349
C23	H40	1.080650
C24	C25	1.505746
C26	H41	1.098427
C26	H42	1.097715
C26	C27	1.521288
C27	H44	1.098792
C27	H43	1.093207
C28	H45	1.090478
C28	H46	1.097032
C28	H47	1.095399

Solvation input


CPCM Dielectric	-0.03513985Eh
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	-1466.65979485	Eh
Nuclear Repulsion	2866.88994244	Eh
Electronic Energy	-4333.54973728	Eh
One Electron Energy	-7712.17616751	Eh
Two Electron Energy	3378.62643023	Eh
Potential Energy	-2927.49174807	Eh
Kinetic Energy	1460.83195322	Eh
Virial Ratio	2.00398940
Dispersion correction	-0.028445669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.10494	-41.16456	2.94039
y	24.19945	-23.93006	0.26938
z	5.11093	-6.00964	-0.89871
μ [Debye]			7.84511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65979485	Eh
Final Single Point Energy	-1466.68824052
CPCM Dielectric	-0.03513985	Eh
Nuclear Repulsion	2866.88994244	Eh
Dispersion correction	-0.028445669	Eh

Report data

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