bicyclopyrone_CONF816_octanol

Title:	bicyclopyrone_CONF816_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377058
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_CONF816_octanol
F	-4.795472	-3.331338	-0.563887
F	-4.549226	-2.433112	1.377306
F	-5.514134	-1.336095	-0.198262
O	0.780858	-1.737287	0.951860
O	2.954027	1.303796	-1.897950
O	0.555812	0.810577	-2.320499
O	-0.375410	1.930471	0.452358
O	1.761984	4.658625	1.338406
N	-2.740436	-0.655726	0.437078
C	3.065759	-1.186272	1.333098
C	4.128035	0.356677	-0.074567
C	3.762339	0.168649	1.393815
C	4.025653	-2.027455	0.457402
C	4.751931	-1.010131	-0.443836
C	1.735794	-1.052913	0.624637
C	2.871252	0.533461	-0.856860
C	1.696374	-0.113531	-0.496336
C	0.509058	0.140767	-1.282347
C	-0.808290	-0.469380	-0.930122
C	-1.580715	-0.084985	0.171428
C	-1.316593	-1.434924	-1.781101
C	-1.142777	0.977294	1.133834
C	-2.531546	-2.038736	-1.491527
C	-3.188724	-1.617717	-0.353821
C	-4.515207	-2.187836	0.066196
C	0.327296	2.793247	1.314420
C	1.091189	3.787174	0.464324
C	2.562558	5.595342	0.664156
H	2.892391	-1.640881	2.308669
H	4.800558	1.191902	-0.271563
H	3.135791	0.969665	1.791994
H	4.664831	0.112379	2.005182
H	4.733899	-2.546372	1.103387
H	3.500121	-2.794668	-0.112397
H	4.659896	-1.237578	-1.506122
H	5.817873	-0.975557	-0.217765
H	-0.759393	-1.741800	-2.657193
H	-2.029220	1.427966	1.596258
H	-0.567849	0.507680	1.945034
H	-2.929532	-2.805427	-2.140667
H	1.021434	2.226652	1.950837
H	-0.365176	3.325944	1.980265
H	1.799569	3.259457	-0.189429
H	0.397103	4.335502	-0.188459
H	3.038191	6.231269	1.411064
H	3.350021	5.114352	0.070975
H	1.977165	6.234427	-0.007957
H	2.054088	1.296300	-2.347513

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	1.335346
F2	C25	1.334289
F3	C25	1.339125
O4	C15	1.219568
O5	C16	1.297743
O5	H48	1.006009
O6	C18	1.236362
O7	C22	1.400646
O7	C26	1.407597
O8	C28	1.404625
O8	C27	1.404782
N9	C20	1.319571
N9	C24	1.323597
C10	C15	1.512782
C10	C12	1.524704
C10	H29	1.090167
C10	C13	1.547847
C11	C16	1.490885
C11	H30	1.090273
C11	C14	1.547181
C11	C12	1.524872
C12	H32	1.091525
C12	H31	1.092124
C13	H34	1.090629
C13	C14	1.540992
C13	H33	1.090038
C14	H35	1.090254
C14	H36	1.090200
C15	C17	1.463070
C16	C17	1.388854
C17	C18	1.446444
C18	C19	1.493903
C19	C20	1.399218
C19	C21	1.383767
C20	C22	1.498817
C21	H37	1.082674
C21	C23	1.387283
C22	H38	1.096687
C22	H39	1.099602
C23	C24	1.379679
C23	H40	1.080551
C24	C25	1.503665
C26	H42	1.098469
C26	H41	1.099038
C26	C27	1.514624
C27	H44	1.099338
C27	H43	1.098945
C28	H47	1.096745
C28	H45	1.090184
C28	H46	1.096956

Solvation input


CPCM Dielectric	-0.03693828Eh
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	-1466.66169005	Eh
Nuclear Repulsion	2837.65472510	Eh
Electronic Energy	-4304.31641514	Eh
One Electron Energy	-7653.88335441	Eh
Two Electron Energy	3349.56693926	Eh
Potential Energy	-2927.51203364	Eh
Kinetic Energy	1460.85034359	Eh
Virial Ratio	2.00397806
Dispersion correction	-0.027072293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.59509	-48.75180	3.84329
y	27.63426	-27.04415	0.59011
z	5.54284	-6.04564	-0.50280
μ [Debye]			9.96563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66169005	Eh
Final Single Point Energy	-1466.68876234
CPCM Dielectric	-0.03693828	Eh
Nuclear Repulsion	2837.6547251	Eh
Dispersion correction	-0.027072293	Eh

Report data

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