bicyclopyrone_CONF1445_water

Title:	bicyclopyrone_CONF1445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377030
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_CONF1445_water
F	-5.015126	-2.672933	-1.124046
F	-4.598258	-2.359970	0.964330
F	-5.449136	-0.775899	-0.207626
O	3.172156	1.309525	-1.820258
O	0.871567	-2.095164	0.470448
O	0.716413	1.107134	-2.167191
O	0.237002	1.504493	1.026054
O	1.985223	3.665714	1.334402
N	-2.602560	-0.586207	0.384872
C	4.330423	-0.056714	-0.276328
C	3.164834	-1.669330	0.969811
C	4.320253	-1.558831	-0.021158
C	4.263338	0.523920	1.155485
C	3.431232	-0.499726	1.950896
C	3.074571	0.325220	-0.978547
C	1.864351	-1.417070	0.249974
C	1.866810	-0.303781	-0.696751
C	0.668099	0.216527	-1.305860
C	-0.689843	-0.326957	-0.999429
C	-1.381717	-0.113276	0.198069
C	-1.332735	-1.017437	-2.013035
C	-0.780540	0.608732	1.375425
C	-2.605443	-1.527097	-1.804391
C	-3.185621	-1.286917	-0.576443
C	-4.565577	-1.781279	-0.238273
C	-0.219198	2.795616	0.674382
C	0.978389	3.662669	0.347703
C	1.593439	4.223791	2.568675
H	5.193119	0.300424	-0.838167
H	3.109146	-2.633037	1.474891
H	4.182149	-2.154151	-0.925048
H	5.257464	-1.864862	0.446309
H	5.279347	0.592253	1.543967
H	3.840058	1.527649	1.182315
H	2.506974	-0.069342	2.338689
H	3.990293	-0.873037	2.808102
H	-0.838254	-1.185112	-2.961190
H	-1.582533	1.102049	1.936036
H	-0.343417	-0.136945	2.046600
H	-3.103888	-2.082294	-2.585369
H	-0.808334	3.220343	1.496731
H	-0.873550	2.772856	-0.206496
H	1.456286	3.309968	-0.567672
H	0.609678	4.678592	0.153163
H	0.879401	3.597672	3.112937
H	2.488149	4.321259	3.183209
H	1.151064	5.218994	2.446622
H	2.252552	1.484309	-2.185187

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	1.334816
F2	C25	1.334993
F3	C25	1.338807
O4	C15	1.298790
O4	H48	1.004686
O5	C16	1.222309
O6	C18	1.239922
O7	C26	1.413786
O7	C22	1.399943
O8	C27	1.409716
O8	C28	1.410097
N9	C24	1.324795
N9	C20	1.322504
C10	H29	1.089704
C10	C12	1.523670
C10	C15	1.488674
C10	C13	1.546520
C11	C14	1.549667
C11	H30	1.089467
C11	C16	1.507666
C11	C12	1.526179
C12	H32	1.091121
C12	H31	1.091098
C13	H34	1.089659
C13	H33	1.089891
C13	C14	1.540432
C14	H36	1.089363
C14	H35	1.090810
C15	C17	1.390589
C16	C17	1.461406
C17	C18	1.441750
C18	C19	1.494417
C19	C21	1.384727
C19	C20	1.399411
C20	C22	1.506279
C21	H37	1.082416
C21	C23	1.386748
C22	H39	1.094343
C22	H38	1.095828
C23	C24	1.379184
C23	H40	1.080101
C24	C25	1.504337
C26	C27	1.514171
C26	H41	1.097147
C26	H42	1.097561
C27	H43	1.091190
C27	H44	1.098132
C28	H47	1.095911
C28	H46	1.089797
C28	H45	1.094576

Solvation input


CPCM Dielectric	-0.04418475Eh
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	-1466.65619941	Eh
Nuclear Repulsion	2886.65033939	Eh
Electronic Energy	-4353.30653879	Eh
One Electron Energy	-7752.90310482	Eh
Two Electron Energy	3399.59656603	Eh
Potential Energy	-2927.49246889	Eh
Kinetic Energy	1460.83626949	Eh
Virial Ratio	2.00398397
Dispersion correction	-0.028887765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.47925	-43.96391	2.51534
y	25.27432	-24.14754	1.12678
z	13.33068	-13.54522	-0.21455
μ [Debye]			7.02687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65619941	Eh
Final Single Point Energy	-1466.68508717
CPCM Dielectric	-0.04418475	Eh
Nuclear Repulsion	2886.65033939	Eh
Dispersion correction	-0.028887765	Eh

Report data

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