bicyclopyrone_CONF699_gas

Title:	bicyclopyrone_CONF699_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377179
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_CONF699_gas
F	-5.394556	-0.905647	-0.578063
F	-4.902228	-3.001314	-0.536235
F	-4.687644	-1.806441	1.242360
O	0.639004	-0.308979	1.477181
O	3.418754	0.077299	-2.301148
O	1.017193	-0.296652	-2.672101
O	-0.046819	2.007824	-0.610157
O	1.430978	3.212222	1.541834
N	-2.745654	-0.236400	-0.155525
C	2.992197	-0.068405	1.758226
C	4.357644	0.172408	-0.130628
C	3.943561	0.939901	1.120299
C	3.772863	-1.399763	1.645838
C	4.711498	-1.221308	0.434159
C	1.716126	-0.163897	0.941868
C	3.168099	0.044966	-1.027356
C	1.895318	-0.135112	-0.513212
C	0.806172	-0.302253	-1.454320
C	-0.581119	-0.675108	-1.034114
C	-1.517006	0.163861	-0.422225
C	-0.999076	-1.949607	-1.383791
C	-1.238086	1.581295	-0.024410
C	-2.284603	-2.372675	-1.086359
C	-3.117823	-1.464448	-0.464294
C	-4.536956	-1.796738	-0.082872
C	0.225256	3.375897	-0.506357
C	0.385265	3.889503	0.910523
C	1.575884	3.553600	2.889949
H	2.717971	0.166061	2.786744
H	5.181281	0.621324	-0.686930
H	3.474416	1.900306	0.908589
H	4.811765	1.116207	1.760225
H	4.347812	-1.564546	2.557694
H	3.108329	-2.257814	1.540653
H	4.608315	-2.012111	-0.309234
H	5.757198	-1.218895	0.745217
H	-0.316459	-2.623184	-1.885288
H	-2.091555	2.198057	-0.340014
H	-1.198129	1.618173	1.071342
H	-2.611743	-3.368017	-1.347568
H	-0.561907	3.972165	-0.991711
H	1.149660	3.542115	-1.062842
H	0.579262	4.972477	0.854050
H	-0.553111	3.777670	1.474754
H	1.813465	4.616276	3.028268
H	0.673193	3.330742	3.472018
H	2.396720	2.963984	3.296883
H	2.528462	-0.053996	-2.763544

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	1.332192
F2	C25	1.337896
F3	C25	1.333807
O4	C15	1.211528
O5	C16	1.298622
O5	H48	1.011765
O6	C18	1.235942
O7	C22	1.394326
O7	C26	1.398722
O8	C28	1.398196
O8	C27	1.396703
N9	C20	1.319437
N9	C24	1.319830
C10	C15	1.517866
C10	C13	1.547445
C10	H29	1.089965
C10	C12	1.526016
C11	C12	1.524903
C11	H30	1.090585
C11	C16	1.495119
C11	C14	1.544876
C12	H31	1.089631
C12	H32	1.092871
C13	H34	1.090376
C13	H33	1.090505
C13	C14	1.543064
C14	H36	1.090986
C14	H35	1.090252
C15	C17	1.466355
C16	C17	1.384465
C17	C18	1.449089
C18	C19	1.496720
C19	C21	1.386113
C19	C20	1.397913
C20	C22	1.498390
C21	C23	1.385652
C21	H37	1.082207
C22	H39	1.097100
C22	H38	1.099277
C23	H40	1.079795
C23	C24	1.380615
C24	C25	1.506598
C26	H41	1.100332
C26	C27	1.515567
C26	H42	1.091708
C27	H43	1.101661
C27	H44	1.100642
C28	H47	1.089502
C28	H45	1.097660
C28	H46	1.096960

Total SCF energy

	Value	Units
Total Energy	-1466.63442109	Eh
Nuclear Repulsion	2878.84141184	Eh
Electronic Energy	-4345.47583293	Eh
One Electron Energy	-7736.65896686	Eh
Two Electron Energy	3391.18313393	Eh
Potential Energy	-2927.55705866	Eh
Kinetic Energy	1460.92263757	Eh
Virial Ratio	2.00390971
Dispersion correction	-0.027691212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.57362	-45.31993	2.25369
y	25.26814	-24.34968	0.91846
z	13.38860	-12.84486	0.54373
μ [Debye]			6.33837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63442109	Eh
Final Single Point Energy	-1466.6621123
Nuclear Repulsion	2878.84141184	Eh
Dispersion correction	-0.027691212	Eh

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