bicyclopyrone_CONF1485_water

Title:	bicyclopyrone_CONF1485_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377023
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_CONF1485_water
F	-4.756759	-3.097214	-0.792325
F	-5.119003	-1.736642	0.833874
F	-5.462854	-1.102802	-1.190611
O	2.987628	1.375455	-1.917083
O	0.831342	-1.482165	1.127038
O	0.473120	1.523919	-1.672998
O	-0.223663	1.637561	1.315609
O	2.288608	2.981822	0.831221
N	-2.983574	-0.228802	0.199497
C	4.244618	-0.245551	-0.734319
C	3.184536	-1.673770	0.793515
C	4.013544	-1.732101	-0.484824
C	4.690246	0.261782	0.657692
C	3.957334	-0.649222	1.660834
C	2.937910	0.380409	-1.081211
C	1.811796	-1.119634	0.493568
C	1.750423	-0.079749	-0.530683
C	0.506686	0.514662	-0.960515
C	-0.789161	-0.182467	-0.705593
C	-1.790576	0.336411	0.116122
C	-1.054819	-1.336826	-1.422454
C	-1.576369	1.561365	0.954377
C	-2.304382	-1.927843	-1.330454
C	-3.233596	-1.316431	-0.511972
C	-4.645413	-1.822893	-0.408285
C	0.112770	2.848599	1.959473
C	1.615895	2.958453	2.069148
C	2.060287	4.142430	0.064359
H	4.974671	-0.023871	-1.512635
H	3.071233	-2.635340	1.293779
H	3.511807	-2.237824	-1.311250
H	4.964075	-2.237091	-0.306558
H	5.770447	0.139681	0.734451
H	4.477217	1.319102	0.806719
H	3.297760	-0.093080	2.328720
H	4.668548	-1.181609	2.291903
H	-0.294348	-1.773371	-2.057556
H	-1.881888	2.449268	0.382137
H	-2.228869	1.511488	1.833708
H	-2.527001	-2.826152	-1.887850
H	-0.308912	2.882707	2.972074
H	-0.306669	3.703545	1.413936
H	1.843525	3.856340	2.658409
H	2.011164	2.099692	2.617744
H	2.225543	5.054165	0.649069
H	2.767906	4.136440	-0.763761
H	1.050286	4.186362	-0.354070
H	2.062425	1.729516	-2.031292

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	1.335582
F2	C25	1.332173
F3	C25	1.341184
O4	C15	1.300489
O4	H48	0.997198
O5	C16	1.222294
O6	C18	1.235863
O7	C26	1.412218
O7	C22	1.402180
O8	C28	1.409687
O8	C27	1.409096
N9	C20	1.322748
N9	C24	1.323494
C10	H29	1.089906
C10	C12	1.524950
C10	C15	1.489848
C10	C13	1.547148
C11	C16	1.510447
C11	H30	1.089825
C11	C14	1.548921
C11	C12	1.524732
C12	H31	1.091089
C12	H32	1.091010
C13	H33	1.089787
C13	H34	1.088814
C13	C14	1.540579
C14	H35	1.091056
C14	H36	1.089729
C15	C17	1.387426
C16	C17	1.460896
C17	C18	1.443940
C18	C19	1.493383
C19	C20	1.395450
C19	C21	1.384561
C20	C22	1.499689
C21	C23	1.385342
C21	H37	1.082701
C22	H38	1.099624
C22	H39	1.096114
C23	H40	1.080374
C23	C24	1.381005
C24	C25	1.503490
C26	H42	1.097485
C26	C27	1.511119
C26	H41	1.097424
C27	H43	1.097837
C27	H44	1.093008
C28	H45	1.095653
C28	H46	1.089286
C28	H47	1.094127

Solvation input


CPCM Dielectric	-0.04905959Eh
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	-1466.65744343	Eh
Nuclear Repulsion	2893.35174593	Eh
Electronic Energy	-4360.00918936	Eh
One Electron Energy	-7767.44561185	Eh
Two Electron Energy	3407.43642249	Eh
Potential Energy	-2927.50556576	Eh
Kinetic Energy	1460.84812233	Eh
Virial Ratio	2.00397668
Dispersion correction	-0.029163807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.25743	-47.79603	3.46140
y	23.93241	-23.02310	0.90931
z	10.49974	-10.93187	-0.43213
μ [Debye]			9.16277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65744343	Eh
Final Single Point Energy	-1466.68660724
CPCM Dielectric	-0.04905959	Eh
Nuclear Repulsion	2893.35174593	Eh
Dispersion correction	-0.029163807	Eh

Report data

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