bicyclopyrone_CONF797_water

Title:	bicyclopyrone_CONF797_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376960
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_CONF797_water
F	-4.594496	-2.662132	-1.202755
F	-5.072902	-2.937221	0.878694
F	-5.512893	-1.068556	-0.096670
O	0.874503	-2.080640	-0.645607
O	2.927629	1.323878	1.862679
O	0.474503	1.051745	2.061533
O	-0.327100	1.720910	-0.923485
O	1.806390	3.400449	-0.166221
N	-2.692264	-0.776739	-0.582079
C	3.188348	-1.605027	-0.967618
C	4.217117	0.042376	0.350427
C	4.260286	-1.462796	0.109613
C	3.521865	-0.448531	-1.940648
C	4.240944	0.613056	-1.086737
C	1.827787	-1.373078	-0.355880
C	2.907294	0.385847	0.968968
C	1.731152	-0.257188	0.585081
C	0.492781	0.179730	1.180897
C	-0.821788	-0.447231	0.844515
C	-1.502267	-0.247561	-0.362773
C	-1.439334	-1.195451	1.830647
C	-0.923532	0.575494	-1.474407
C	-2.682783	-1.762381	1.588643
C	-3.256098	-1.523026	0.358064
C	-4.612684	-2.056233	-0.012414
C	0.438698	2.445152	-1.862851
C	0.931428	3.713976	-1.224351
C	2.183546	4.533758	0.575836
H	3.189046	-2.576471	-1.460928
H	5.028481	0.423946	0.969596
H	4.064934	-2.053231	1.006179
H	5.237413	-1.752215	-0.280126
H	4.179335	-0.824554	-2.723951
H	2.633251	-0.055620	-2.437081
H	3.779393	1.597904	-1.151538
H	5.280815	0.725712	-1.392792
H	-0.951965	-1.357665	2.783384
H	-0.190636	-0.023804	-2.032588
H	-1.719670	0.837837	-2.180210
H	-3.167266	-2.355710	2.350297
H	-0.166273	2.713742	-2.737847
H	1.280303	1.839075	-2.226344
H	1.436516	4.315357	-1.991580
H	0.079645	4.306224	-0.862956
H	2.684310	5.286431	-0.044568
H	1.321639	5.011993	1.056132
H	2.877066	4.215406	1.352997
H	1.978584	1.463160	2.171170

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	1.335798
F2	C25	1.334921
F3	C25	1.339022
O4	C15	1.222021
O5	C16	1.295776
O5	H48	1.007597
O6	C18	1.239461
O7	C22	1.404003
O7	C26	1.411872
O8	C28	1.406159
O8	C27	1.408367
N9	C20	1.320688
N9	C24	1.326168
C10	C15	1.509685
C10	H29	1.089522
C10	C13	1.547742
C10	C12	1.526338
C11	C16	1.488691
C11	C12	1.524925
C11	H30	1.089623
C11	C14	1.546507
C12	H32	1.091072
C12	H31	1.091149
C13	H33	1.089598
C13	H34	1.091082
C13	C14	1.540521
C14	H35	1.089566
C14	H36	1.089813
C15	C17	1.462859
C16	C17	1.394336
C17	C18	1.442032
C18	C19	1.494766
C19	C20	1.400166
C19	C21	1.383348
C20	C22	1.499361
C21	C23	1.387855
C21	H37	1.082382
C22	H39	1.095818
C22	H38	1.099027
C23	H40	1.080222
C23	C24	1.378516
C24	C25	1.503958
C26	H41	1.097155
C26	H42	1.098979
C26	C27	1.503456
C27	H44	1.098589
C27	H43	1.097913
C28	H46	1.096484
C28	H45	1.096441
C28	H47	1.089173

Solvation input


CPCM Dielectric	-0.04805697Eh
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	-1466.65866074	Eh
Nuclear Repulsion	2885.72559987	Eh
Electronic Energy	-4352.38426061	Eh
One Electron Energy	-7751.78352626	Eh
Two Electron Energy	3399.39926565	Eh
Potential Energy	-2927.50056157	Eh
Kinetic Energy	1460.84190084	Eh
Virial Ratio	2.00398179
Dispersion correction	-0.028603063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.32242	-47.48196	3.84046
y	27.75994	-26.51623	1.24371
z	-8.73399	8.46646	-0.26753
μ [Debye]			10.28331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65866074	Eh
Final Single Point Energy	-1466.6872638
CPCM Dielectric	-0.04805697	Eh
Nuclear Repulsion	2885.72559987	Eh
Dispersion correction	-0.028603063	Eh

Report data

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