bicyclopyrone_CONF890_water

Title:	bicyclopyrone_CONF890_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376942
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_CONF890_water
F	-5.517925	-1.322839	-0.381120
F	-4.674357	-3.245143	-0.849212
F	-4.616163	-2.502704	1.169630
O	0.824696	-1.361784	1.165106
O	2.880688	1.596898	-1.861962
O	0.401462	1.411127	-1.898699
O	-0.187295	1.733345	1.146593
O	1.421302	3.850569	0.301998
N	-2.827640	-0.566119	0.500675
C	3.201422	-1.256281	1.042605
C	4.211909	0.288191	-0.405818
C	4.087892	-0.015415	1.083073
C	3.840990	-2.105561	-0.081723
C	4.553926	-1.096486	-1.002261
C	1.803762	-0.858384	0.634254
C	2.876148	0.703939	-0.918090
C	1.706318	0.129012	-0.437633
C	0.449036	0.545199	-1.015210
C	-0.829124	-0.176229	-0.721393
C	-1.684447	0.081754	0.352089
C	-1.221435	-1.122180	-1.655205
C	-1.399267	1.097635	1.416685
C	-2.415065	-1.806441	-1.489849
C	-3.175185	-1.485982	-0.383914
C	-4.498079	-2.147032	-0.111048
C	0.090929	2.827473	1.992128
C	1.437553	3.398069	1.635488
C	2.638169	4.452247	-0.073260
H	3.150558	-1.792127	1.990033
H	4.952849	1.048636	-0.651778
H	3.663024	0.808701	1.659561
H	5.066493	-0.253282	1.502600
H	4.556332	-2.798777	0.359736
H	3.103772	-2.709125	-0.612350
H	4.256288	-1.186873	-2.046814
H	5.635209	-1.228060	-0.964768
H	-0.590698	-1.343132	-2.506652
H	-2.230867	1.814689	1.446319
H	-1.380163	0.596666	2.393962
H	-2.721384	-2.551701	-2.209159
H	0.116304	2.514712	3.042952
H	-0.690050	3.593120	1.898206
H	1.651740	4.219124	2.332807
H	2.221872	2.641908	1.782533
H	2.564202	4.739852	-1.121402
H	2.846202	5.352395	0.516759
H	3.490455	3.773052	0.041407
H	1.923470	1.758943	-2.122867

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	1.338775
F2	C25	1.334844
F3	C25	1.334385
O4	C15	1.222205
O5	C16	1.299342
O5	H48	1.005284
O6	C18	1.238001
O7	C22	1.394974
O7	C26	1.410480
O8	C27	1.408267
O8	C28	1.408403
N9	C20	1.322387
N9	C24	1.322661
C10	C12	1.525521
C10	C15	1.509479
C10	H29	1.089650
C10	C13	1.547397
C11	C16	1.489808
C11	H30	1.089846
C11	C14	1.545979
C11	C12	1.524583
C12	H32	1.090983
C12	H31	1.091796
C13	H33	1.089564
C13	H34	1.090571
C13	C14	1.540747
C14	H35	1.089885
C14	H36	1.089904
C15	C17	1.460612
C16	C17	1.389202
C17	C18	1.444841
C18	C19	1.496823
C19	C20	1.396602
C19	C21	1.385906
C20	C22	1.498902
C21	H37	1.082410
C21	C23	1.385752
C22	H38	1.098455
C22	H39	1.098365
C23	C24	1.379699
C23	H40	1.080116
C24	C25	1.503826
C26	C27	1.505380
C26	H41	1.096674
C26	H42	1.097709
C27	H43	1.098299
C27	H44	1.099344
C28	H46	1.096206
C28	H47	1.095831
C28	H45	1.089399

Solvation input


CPCM Dielectric	-0.05105608Eh
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	-1466.65730456	Eh
Nuclear Repulsion	2879.52561386	Eh
Electronic Energy	-4346.18291842	Eh
One Electron Energy	-7739.37728569	Eh
Two Electron Energy	3393.19436727	Eh
Potential Energy	-2927.52082477	Eh
Kinetic Energy	1460.86352020	Eh
Virial Ratio	2.00396600
Dispersion correction	-0.028080922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.01148	-48.72527	4.28621
y	24.07593	-23.41682	0.65911
z	6.65367	-6.54413	0.10954
μ [Debye]			11.02626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65730456	Eh
Final Single Point Energy	-1466.68538548
CPCM Dielectric	-0.05105608	Eh
Nuclear Repulsion	2879.52561386	Eh
Dispersion correction	-0.028080922	Eh

Report data

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