bicyclopyrone_CONF1457_gas

Title:	bicyclopyrone_CONF1457_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377229
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_CONF1457_gas
F	-5.215139	-2.430476	-1.199707
F	-4.370951	-3.194691	0.628843
F	-5.318347	-1.265730	0.608921
O	2.951915	1.508489	-1.789373
O	0.991587	-2.098956	0.505484
O	0.503613	1.289504	-1.860012
O	0.252116	1.078924	1.487740
O	0.724595	4.623522	0.949541
N	-2.584416	-0.923939	0.605317
C	4.307396	0.051184	-0.510311
C	3.323514	-1.664579	0.752785
C	4.349292	-1.465572	-0.360496
C	4.417185	0.529785	0.955201
C	3.691100	-0.557963	1.772452
C	2.966204	0.456018	-1.028691
C	1.934807	-1.399342	0.208336
C	1.816418	-0.223659	-0.662013
C	0.547454	0.301055	-1.113965
C	-0.766214	-0.344780	-0.810859
C	-1.390328	-0.386149	0.441037
C	-1.466286	-0.850198	-1.894762
C	-0.768454	0.148893	1.704823
C	-2.709367	-1.434084	-1.711799
C	-3.216647	-1.451017	-0.427500
C	-4.543014	-2.087310	-0.094334
C	-0.193132	2.398608	1.267652
C	1.044142	3.283682	1.192183
C	0.503675	4.926531	-0.401093
H	5.086915	0.466858	-1.149583
H	3.335343	-2.660982	1.193526
H	4.107523	-2.001714	-1.280063
H	5.342310	-1.788704	-0.039996
H	5.472496	0.589131	1.225214
H	3.997802	1.525223	1.103751
H	2.811293	-0.167476	2.284558
H	4.346031	-0.969802	2.540470
H	-1.035308	-0.804523	-2.886353
H	-1.570340	0.556799	2.332488
H	-0.334624	-0.692857	2.249911
H	-3.251854	-1.847208	-2.549009
H	-0.837358	2.734254	2.091046
H	-0.783603	2.471965	0.344693
H	1.569686	3.243614	2.149628
H	1.730689	2.890716	0.428060
H	0.316375	5.997267	-0.470237
H	1.377382	4.690430	-1.021941
H	-0.358198	4.402706	-0.829629
H	1.980784	1.676815	-2.015470

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	1.338419
F2	C25	1.333748
F3	C25	1.330677
O4	C15	1.298667
O4	H48	1.011212
O5	C16	1.211371
O6	C18	1.239169
O7	C22	1.397729
O7	C26	1.410053
O8	C27	1.398627
O8	C28	1.401725
N9	C20	1.319868
N9	C24	1.320696
C10	H29	1.090460
C10	C15	1.493789
C10	C13	1.545587
C10	C12	1.524713
C11	H30	1.089592
C11	C14	1.549012
C11	C16	1.515019
C11	C12	1.526833
C12	H31	1.091560
C12	H32	1.092346
C13	H34	1.090342
C13	H33	1.090922
C13	C14	1.542172
C14	H36	1.090137
C14	H35	1.090318
C15	C17	1.385071
C16	C17	1.467567
C17	C18	1.445633
C18	C19	1.494891
C19	C21	1.385783
C19	C20	1.399455
C20	C22	1.506702
C21	C23	1.385514
C21	H37	1.082165
C22	H38	1.096983
C22	H39	1.092645
C23	H40	1.079761
C23	C24	1.380958
C24	C25	1.508349
C26	H42	1.098130
C26	H41	1.098027
C26	C27	1.523121
C27	H44	1.099842
C27	H43	1.092933
C28	H45	1.089191
C28	H47	1.095838
C28	H46	1.097524

Total SCF energy

	Value	Units
Total Energy	-1466.63384906	Eh
Nuclear Repulsion	2876.14711789	Eh
Electronic Energy	-4342.78096695	Eh
One Electron Energy	-7730.23029426	Eh
Two Electron Energy	3387.44932731	Eh
Potential Energy	-2927.53368394	Eh
Kinetic Energy	1460.89983487	Eh
Virial Ratio	2.00392499
Dispersion correction	-0.028954001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.43447	-44.19746	2.23701
y	26.26247	-25.93174	0.33073
z	5.50818	-6.13266	-0.62448
μ [Debye]			5.96298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63384906	Eh
Final Single Point Energy	-1466.66280306
Nuclear Repulsion	2876.14711789	Eh
Dispersion correction	-0.028954001	Eh

Report data

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