bicyclopyrone_CONF502_water

Title:	bicyclopyrone_CONF502_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377003
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_CONF502_water
F	-4.860794	-1.691156	-1.079026
F	-4.204167	-2.149101	0.918962
F	-4.967555	-0.192558	0.462245
O	1.063318	-2.214126	-0.085541
O	3.697992	1.572585	-0.999618
O	1.266676	1.623704	-1.605171
O	0.778281	1.495141	1.580639
O	-1.952184	2.768850	1.031524
N	-2.111942	-0.390228	0.709674
C	3.375896	-2.211139	0.494618
C	4.664197	-0.298244	0.077934
C	4.202970	-1.170040	1.240656
C	4.284548	-2.582303	-0.703545
C	5.160110	-1.339282	-0.952471
C	2.105150	-1.577281	-0.021001
C	3.477533	0.396046	-0.492630
C	2.222386	-0.199670	-0.493350
C	1.099639	0.575598	-0.969611
C	-0.303040	0.127714	-0.735757
C	-0.878836	0.049146	0.538327
C	-1.084642	-0.178196	-1.835020
C	-0.125712	0.436306	1.784770
C	-2.386581	-0.619757	-1.649256
C	-2.834055	-0.726010	-0.349386
C	-4.221624	-1.196695	-0.017154
C	0.301509	2.800806	1.851463
C	-0.686048	3.361070	0.855095
C	-2.824202	3.025772	-0.042516
H	3.110907	-3.081184	1.095057
H	5.428398	0.435381	0.334197
H	3.637500	-0.620614	1.995465
H	5.060805	-1.634005	1.729708
H	4.899529	-3.438947	-0.429304
H	3.710260	-2.874797	-1.582978
H	5.101664	-0.973302	-1.977406
H	6.209533	-1.550344	-0.748324
H	-0.679986	-0.101558	-2.835786
H	-0.843809	0.657638	2.580057
H	0.456098	-0.427099	2.124521
H	-3.006257	-0.869616	-2.497970
H	1.184292	3.442131	1.839454
H	-0.122092	2.850407	2.862568
H	-0.741781	4.447567	1.012505
H	-0.319835	3.210685	-0.167669
H	-3.772983	2.532320	0.166204
H	-3.015319	4.097950	-0.169810
H	-2.431781	2.638752	-0.990238
H	2.841059	1.893864	-1.402760

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	1.334392
F2	C25	1.335550
F3	C25	1.339600
O4	C15	1.222764
O5	C16	1.299955
O5	H48	1.000039
O6	C18	1.237079
O7	C22	1.407126
O7	C26	1.416128
O8	C27	1.408883
O8	C28	1.407120
N9	C24	1.325068
N9	C20	1.320212
C10	C12	1.524635
C10	C15	1.510773
C10	H29	1.089828
C10	C13	1.548872
C11	C16	1.488541
C11	H30	1.089899
C11	C12	1.524690
C11	C14	1.546423
C12	H32	1.091016
C12	H31	1.091495
C13	H33	1.089609
C13	H34	1.090304
C13	C14	1.540673
C14	H35	1.089885
C14	H36	1.089730
C15	C17	1.461051
C16	C17	1.389342
C17	C18	1.445139
C18	C19	1.490904
C19	C21	1.383062
C19	C20	1.400359
C20	C22	1.506887
C21	H37	1.082198
C21	C23	1.387274
C22	H39	1.095172
C22	H38	1.094136
C23	C24	1.378835
C23	H40	1.080159
C24	C25	1.502421
C26	C27	1.510600
C26	H42	1.097375
C26	H41	1.091214
C27	H43	1.099254
C27	H44	1.096710
C28	H47	1.096337
C28	H46	1.096492
C28	H45	1.089607

Solvation input


CPCM Dielectric	-0.04387854Eh
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	-1466.65472897	Eh
Nuclear Repulsion	2915.83080788	Eh
Electronic Energy	-4382.48553685	Eh
One Electron Energy	-7811.66504510	Eh
Two Electron Energy	3429.17950825	Eh
Potential Energy	-2927.50309096	Eh
Kinetic Energy	1460.84836199	Eh
Virial Ratio	2.00397465
Dispersion correction	-0.029641274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.31116	-34.97154	3.33962
y	13.92470	-12.97048	0.95422
z	2.46458	-3.26877	-0.80419
μ [Debye]			9.06191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65472897	Eh
Final Single Point Energy	-1466.68437025
CPCM Dielectric	-0.04387854	Eh
Nuclear Repulsion	2915.83080788	Eh
Dispersion correction	-0.029641274	Eh

Report data

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