bicyclopyrone_CONF605_water

Title:	bicyclopyrone_CONF605_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376993
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_CONF605_water
F	-5.053364	-2.695742	1.141556
F	-5.476685	-0.778378	0.263113
F	-4.682723	-2.361443	-0.952804
O	0.954752	-2.186011	-0.328235
O	3.056151	1.486086	1.726101
O	0.621771	1.144106	2.112118
O	0.204747	1.390537	-1.142921
O	1.560703	3.772238	-1.727195
N	-2.606827	-0.695339	-0.420280
C	3.227269	-1.682509	-0.854540
C	4.271716	0.128499	0.216301
C	4.383309	-1.387048	0.095813
C	3.405808	-0.606243	-1.951809
C	4.096943	0.581570	-1.254866
C	1.911872	-1.445713	-0.153557
C	3.012318	0.455718	0.936902
C	1.848457	-0.269931	0.710836
C	0.621585	0.217007	1.289097
C	-0.715279	-0.375812	0.981004
C	-1.381754	-0.229134	-0.241609
C	-1.379474	-1.008533	2.018493
C	-0.753162	0.415955	-1.450461
C	-2.653166	-1.516697	1.816188
C	-3.214780	-1.330925	0.570131
C	-4.609658	-1.799919	0.255567
C	-0.341043	2.655795	-0.822283
C	0.783838	3.622373	-0.561353
C	2.664632	4.623634	-1.525375
H	3.237169	-2.694549	-1.258170
H	5.118612	0.605510	0.708517
H	4.309018	-1.903878	1.053770
H	5.335273	-1.659088	-0.362425
H	4.038412	-1.011131	-2.741365
H	2.459660	-0.326548	-2.416329
H	3.526864	1.508009	-1.339947
H	5.082212	0.771181	-1.679965
H	-0.901869	-1.126554	2.982534
H	-0.247350	-0.360216	-2.032124
H	-1.549541	0.817148	-2.087092
H	-3.172655	-2.024100	2.615772
H	-0.971337	2.609037	0.074073
H	-0.973172	3.014516	-1.644635
H	0.345415	4.579238	-0.249310
H	1.402572	3.268013	0.273327
H	3.332440	4.253023	-0.739005
H	3.226313	4.674459	-2.457638
H	2.354650	5.639523	-1.253680
H	2.133267	1.614402	2.101894

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	1.335796
F2	C25	1.339903
F3	C25	1.334469
O4	C15	1.222552
O5	C16	1.298620
O5	H48	1.004689
O6	C18	1.239708
O7	C22	1.400707
O7	C26	1.414770
O8	C28	1.408640
O8	C27	1.408959
N9	C24	1.324572
N9	C20	1.322904
C10	H29	1.089606
C10	C13	1.547328
C10	C15	1.509211
C10	C12	1.525417
C11	C16	1.487421
C11	C12	1.524419
C11	C14	1.549242
C11	H30	1.089518
C12	H32	1.090974
C12	H31	1.091015
C13	H33	1.089734
C13	H34	1.090506
C13	C14	1.540875
C14	H35	1.091109
C14	H36	1.089686
C15	C17	1.460705
C16	C17	1.390052
C17	C18	1.441079
C18	C19	1.494510
C19	C21	1.384873
C19	C20	1.400174
C20	C22	1.507511
C21	C23	1.386164
C21	H37	1.082317
C22	H38	1.093901
C22	H39	1.095662
C23	H40	1.080121
C23	C24	1.379340
C24	C25	1.504856
C26	C27	1.505893
C26	H42	1.097511
C26	H41	1.096773
C27	H44	1.097767
C27	H43	1.097805
C28	H46	1.089579
C28	H47	1.096329
C28	H45	1.096220

Solvation input


CPCM Dielectric	-0.04523368Eh
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	-1466.65844626	Eh
Nuclear Repulsion	2880.65548958	Eh
Electronic Energy	-4347.31393583	Eh
One Electron Energy	-7740.64738337	Eh
Two Electron Energy	3393.33344754	Eh
Potential Energy	-2927.48887710	Eh
Kinetic Energy	1460.83043085	Eh
Virial Ratio	2.00398952
Dispersion correction	-0.028836446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.00537	-46.68074	3.32464
y	26.19291	-24.93979	1.25311
z	-10.34965	11.31211	0.96246
μ [Debye]			9.35638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65844626	Eh
Final Single Point Energy	-1466.6872827
CPCM Dielectric	-0.04523368	Eh
Nuclear Repulsion	2880.65548958	Eh
Dispersion correction	-0.028836446	Eh

Report data

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