bicyclopyrone_CONF100_gas

Title:	bicyclopyrone_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377256
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_CONF100_gas
F	4.387383	3.217094	-0.187413
F	5.385762	1.892833	1.183106
F	5.117818	1.309132	-0.870489
O	-0.907185	2.131175	-0.404603
O	-3.009414	-1.403368	1.860857
O	-0.604334	-1.153693	2.142541
O	-0.230129	-1.402400	-1.152956
O	-1.683636	-3.776491	-1.597981
N	2.570388	0.707176	-0.469852
C	-3.191209	1.638141	-0.872292
C	-4.236469	-0.164510	0.233728
C	-4.344972	1.351591	0.084644
C	-3.372721	0.548853	-1.951461
C	-4.012704	-0.648475	-1.221028
C	-1.862272	1.418708	-0.181310
C	-3.006013	-0.484214	1.029258
C	-1.810738	0.274702	0.737285
C	-0.623189	-0.188865	1.274144
C	0.725087	0.344079	0.978336
C	1.359932	0.220587	-0.261565
C	1.426530	0.940903	2.014454
C	0.723634	-0.431198	-1.464558
C	2.689494	1.456081	1.783959
C	3.205956	1.323524	0.507577
C	4.539427	1.931063	0.146887
C	0.303557	-2.674836	-0.883392
C	-0.812998	-3.619470	-0.515354
C	-2.759129	-4.621288	-1.306553
H	-3.199670	2.645073	-1.289245
H	-5.098288	-0.634457	0.707396
H	-4.272970	1.888088	1.033293
H	-5.299144	1.622158	-0.373213
H	-4.033694	0.927997	-2.731964
H	-2.434454	0.280955	-2.436852
H	-3.384918	-1.538773	-1.274731
H	-4.974549	-0.911947	-1.662079
H	0.978690	1.025962	2.995708
H	0.221933	0.348513	-2.044495
H	1.528548	-0.825470	-2.097023
H	3.241636	1.939852	2.576543
H	1.013714	-2.646584	-0.045072
H	0.847309	-3.058329	-1.757425
H	-0.359391	-4.579471	-0.222960
H	-1.344595	-3.241683	0.369480
H	-3.388117	-4.679787	-2.193873
H	-2.432859	-5.637857	-1.050004
H	-3.368539	-4.245936	-0.474080
H	-1.579502	-1.445678	2.262077

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	1.337441
F2	C25	1.338467
F3	C25	1.325288
O4	C15	1.212295
O5	C16	1.239521
O6	C18	1.298215
O6	H48	1.024937
O7	C22	1.396421
O7	C26	1.405909
O8	C28	1.398320
O8	C27	1.398123
N9	C24	1.318787
N9	C20	1.321119
C10	H29	1.089878
C10	C13	1.544053
C10	C15	1.513830
C10	C12	1.526108
C11	C16	1.499700
C11	C12	1.527272
C11	H30	1.089928
C11	C14	1.549390
C12	H32	1.092375
C12	H31	1.092222
C13	H33	1.090789
C13	H34	1.089825
C13	C14	1.541657
C14	H35	1.090702
C14	H36	1.090454
C15	C17	1.468068
C16	C17	1.445643
C17	C18	1.383251
C18	C19	1.479655
C19	C21	1.386276
C19	C20	1.398439
C20	C22	1.508937
C21	C23	1.383335
C21	H37	1.081968
C22	H39	1.096973
C22	H38	1.093609
C23	C24	1.383277
C23	H40	1.080317
C24	C25	1.509088
C26	C27	1.508138
C26	H42	1.098484
C26	H41	1.099046
C27	H43	1.101297
C27	H44	1.099204
C28	H46	1.098036
C28	H45	1.089213
C28	H47	1.097853

Total SCF energy

	Value	Units
Total Energy	-1466.63327614	Eh
Nuclear Repulsion	2890.62403109	Eh
Electronic Energy	-4357.25730723	Eh
One Electron Energy	-7759.43099614	Eh
Two Electron Energy	3402.17368892	Eh
Potential Energy	-2927.56462828	Eh
Kinetic Energy	1460.93135214	Eh
Virial Ratio	2.00390294
Dispersion correction	-0.029195928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.80563	47.09289	-1.71274
y	-27.49101	26.64706	-0.84395
z	-9.26145	9.69909	0.43765
μ [Debye]			4.97911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63327614	Eh
Final Single Point Energy	-1466.66247206
Nuclear Repulsion	2890.62403109	Eh
Dispersion correction	-0.029195928	Eh

Report data

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