bicyclopyrone_CONF1641_octanol

Title:	bicyclopyrone_CONF1641_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377108
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_CONF1641_octanol
F	-4.778725	-3.012459	-0.440174
F	-5.191459	-1.085436	0.423135
F	-5.303823	-1.354640	-1.705568
O	3.244520	0.991428	-2.116285
O	0.918254	-1.561947	1.078454
O	0.785643	0.898695	-2.291118
O	-0.265484	2.162992	0.254440
O	0.821539	3.797541	2.316972
N	-2.905546	-0.044144	-0.520745
C	4.435619	-0.205848	-0.464767
C	3.295374	-1.519482	1.103950
C	4.328311	-1.656791	-0.007708
C	4.558961	0.569362	0.870623
C	3.822288	-0.305582	1.903037
C	3.151947	0.170501	-1.120173
C	1.936946	-1.175977	0.530442
C	1.931241	-0.317707	-0.656195
C	0.733162	0.101266	-1.345435
C	-0.618648	-0.444317	-1.025984
C	-1.669215	0.404249	-0.663688
C	-0.897560	-1.783486	-1.242107
C	-1.462236	1.877555	-0.412972
C	-2.197644	-2.243531	-1.105010
C	-3.161894	-1.321913	-0.743303
C	-4.613745	-1.698682	-0.609774
C	-0.275893	1.805949	1.622342
C	0.934340	2.397239	2.293379
C	1.912621	4.415908	2.947499
H	5.263887	-0.004425	-1.144226
H	3.191162	-2.408445	1.726313
H	4.033790	-2.342614	-0.804095
H	5.283738	-1.999129	0.394243
H	5.615629	0.669384	1.118875
H	4.153336	1.579720	0.802743
H	3.025303	0.228362	2.421152
H	4.512008	-0.660251	2.669351
H	-0.112472	-2.469471	-1.533274
H	-1.431185	2.407750	-1.368483
H	-2.333417	2.255851	0.135407
H	-2.428620	-3.284705	-1.278954
H	-0.254400	0.718490	1.754341
H	-1.190024	2.170571	2.109889
H	0.997332	1.985568	3.310688
H	1.848164	2.085875	1.765424
H	2.861554	4.201636	2.440493
H	1.750206	5.493384	2.923676
H	2.016073	4.108314	3.995486
H	2.305762	1.180880	-2.435252

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	1.334913
F2	C25	1.332939
F3	C25	1.339902
O4	C15	1.294114
O4	H48	1.009405
O5	C16	1.219436
O6	C18	1.238129
O7	C26	1.413769
O7	C22	1.399689
O8	C27	1.405036
O8	C28	1.403710
N9	C24	1.322097
N9	C20	1.322877
C10	C15	1.489634
C10	C12	1.525009
C10	H29	1.090075
C10	C13	1.549009
C11	C14	1.545876
C11	C16	1.514012
C11	H30	1.090161
C11	C12	1.523678
C12	H32	1.091605
C12	H31	1.091480
C13	H34	1.090854
C13	H33	1.090037
C13	C14	1.540809
C14	H36	1.090294
C14	H35	1.090286
C15	C17	1.394183
C16	C17	1.464502
C17	C18	1.444293
C18	C19	1.492347
C19	C21	1.384874
C19	C20	1.398218
C20	C22	1.508751
C21	H37	1.082459
C21	C23	1.385877
C22	H38	1.093194
C22	H39	1.096715
C23	C24	1.382024
C23	H40	1.080578
C24	C25	1.505874
C26	H41	1.095652
C26	H42	1.098311
C26	C27	1.504852
C27	H43	1.099254
C27	H44	1.100345
C28	H47	1.097084
C28	H46	1.089909
C28	H45	1.097015

Solvation input


CPCM Dielectric	-0.03908951Eh
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	-1466.66326568	Eh
Nuclear Repulsion	2847.08870812	Eh
Electronic Energy	-4313.75197381	Eh
One Electron Energy	-7672.90909505	Eh
Two Electron Energy	3359.15712124	Eh
Potential Energy	-2927.51038233	Eh
Kinetic Energy	1460.84711664	Eh
Virial Ratio	2.00398135
Dispersion correction	-0.027354554	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.28870	-47.14409	4.14461
y	20.02652	-21.01362	-0.98710
z	19.83217	-19.27376	0.55841
μ [Debye]			10.92203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66326568	Eh
Final Single Point Energy	-1466.69062024
CPCM Dielectric	-0.03908951	Eh
Nuclear Repulsion	2847.08870812	Eh
Dispersion correction	-0.027354554	Eh

Report data

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