bicyclopyrone_CONF650_water

Title:	bicyclopyrone_CONF650_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376981
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_CONF650_water
F	-4.593286	-1.998285	1.322574
F	-5.362130	-1.245002	-0.537121
F	-4.547509	-3.231360	-0.440128
O	0.916516	-1.907671	0.948671
O	3.281365	1.241917	-1.622889
O	0.884330	0.828112	-2.169058
O	0.053058	1.923435	0.716270
O	1.193029	4.538238	0.607623
N	-2.536093	-0.529353	0.481936
C	3.203032	-1.456936	1.439393
C	4.361866	0.135970	0.169710
C	3.937119	-0.132029	1.609222
C	4.166485	-2.272902	0.543616
C	4.952855	-1.225897	-0.267982
C	1.906745	-1.236597	0.696050
C	3.141487	0.404382	-0.639960
C	1.936399	-0.232384	-0.365116
C	0.783208	0.115846	-1.160580
C	-0.573697	-0.422534	-0.851922
C	-1.336416	-0.021770	0.248908
C	-1.124863	-1.325519	-1.744640
C	-0.830325	0.977831	1.257471
C	-2.376460	-1.861736	-1.489162
C	-3.024464	-1.441415	-0.344449
C	-4.384922	-1.982292	0.007585
C	-0.584594	2.956963	-0.009832
C	0.458413	3.960491	-0.448170
C	0.444585	5.418415	1.415720
H	2.982516	-1.965814	2.377566
H	5.068731	0.956815	0.050834
H	3.320044	0.661227	2.034249
H	4.815186	-0.257183	2.244566
H	4.836323	-2.850667	1.179766
H	3.638524	-2.986410	-0.089536
H	4.887367	-1.382562	-1.344540
H	6.010725	-1.240599	-0.006924
H	-0.572930	-1.638410	-2.621521
H	-1.689396	1.456781	1.740909
H	-0.285467	0.441551	2.039852
H	-2.810687	-2.582825	-2.166743
H	-1.361029	3.427347	0.606761
H	-1.085129	2.574630	-0.908637
H	1.189185	3.472621	-1.097276
H	-0.046971	4.729051	-1.047880
H	1.137659	5.908053	2.099533
H	-0.055966	6.191866	0.822081
H	-0.314314	4.906927	2.016373
H	2.404177	1.284881	-2.108681

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	1.331491
F2	C25	1.339864
F3	C25	1.336807
O4	C15	1.222584
O5	H48	1.003643
O5	C16	1.298915
O6	C18	1.238780
O7	C22	1.402651
O7	C26	1.414922
O8	C27	1.410018
O8	C28	1.409929
N9	C24	1.324113
N9	C20	1.323317
C10	C15	1.510453
C10	H29	1.089841
C10	C13	1.548050
C10	C12	1.524173
C11	H30	1.089760
C11	C12	1.524608
C11	C16	1.488938
C11	C14	1.547748
C12	H31	1.091185
C12	H32	1.091021
C13	H34	1.090283
C13	C14	1.540548
C13	H33	1.089579
C14	H35	1.089867
C14	H36	1.089705
C15	C17	1.461300
C16	C17	1.390413
C17	C18	1.443564
C18	C19	1.492084
C19	C21	1.384237
C19	C20	1.397919
C20	C22	1.507491
C21	H37	1.082336
C21	C23	1.385385
C22	H39	1.093886
C22	H38	1.095951
C23	H40	1.080573
C23	C24	1.380922
C24	C25	1.505763
C26	C27	1.512307
C26	H41	1.097406
C26	H42	1.097526
C27	H44	1.098066
C27	H43	1.092421
C28	H47	1.094683
C28	H46	1.095986
C28	H45	1.089815

Solvation input


CPCM Dielectric	-0.04629470Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65679103	Eh
Nuclear Repulsion	2847.19179763	Eh
Electronic Energy	-4313.84858866	Eh
One Electron Energy	-7673.83811451	Eh
Two Electron Energy	3359.98952585	Eh
Potential Energy	-2927.48828901	Eh
Kinetic Energy	1460.83149798	Eh
Virial Ratio	2.00398766
Dispersion correction	-0.026974088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.46769	-40.96873	2.49896
y	25.85083	-25.14673	0.70410
z	5.29565	-5.91573	-0.62008
μ [Debye]			6.78476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65679103	Eh
Final Single Point Energy	-1466.68376511
CPCM Dielectric	-0.0462947	Eh
Nuclear Repulsion	2847.19179763	Eh
Dispersion correction	-0.026974088	Eh

Report data

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