bicyclopyrone_CONF21_gas

Title:	bicyclopyrone_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377207
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_CONF21_gas
F	4.471912	2.831123	-0.885317
F	5.206783	2.420532	1.096642
F	5.403836	0.939924	-0.455698
O	-0.932720	2.022019	-0.547519
O	-2.922903	-1.433558	1.931700
O	-0.489124	-1.288064	1.956614
O	-0.197070	-1.259438	-1.528710
O	-1.697368	-3.280772	-0.246695
N	2.606371	0.763368	-0.620803
C	-3.260408	1.584599	-0.799192
C	-4.271557	-0.125187	0.469290
C	-4.308159	1.390681	0.294425
C	-3.608441	0.471991	-1.814148
C	-4.289092	-0.638472	-0.988252
C	-1.877425	1.326376	-0.239450
C	-2.964431	-0.522450	1.095316
C	-1.772254	0.176034	0.663815
C	-0.555403	-0.303996	1.116028
C	0.779981	0.261277	0.807829
C	1.400456	0.256470	-0.448214
C	1.495578	0.771403	1.880393
C	0.777488	-0.278442	-1.713547
C	2.751638	1.321812	1.683926
C	3.251843	1.300921	0.398129
C	4.595846	1.878812	0.037060
C	0.317744	-2.540981	-1.267602
C	-0.806408	-3.545644	-1.289503
C	-2.706568	-4.241322	-0.123236
H	-3.267557	2.577711	-1.247972
H	-5.086651	-0.530722	1.069016
H	-4.091071	1.942692	1.211577
H	-5.293165	1.710108	-0.054068
H	-4.287742	0.869782	-2.568933
H	-2.727160	0.107672	-2.342624
H	-3.784434	-1.598637	-1.090061
H	-5.323688	-0.784806	-1.301289
H	1.063344	0.763105	2.872258
H	0.302174	0.559094	-2.229776
H	1.595136	-0.627240	-2.357858
H	3.305240	1.741896	2.510343
H	0.833741	-2.583863	-0.298909
H	1.050581	-2.829389	-2.035016
H	-1.313136	-3.515286	-2.266088
H	-0.363245	-4.548824	-1.191991
H	-3.346393	-3.944058	0.705592
H	-3.322964	-4.317847	-1.028869
H	-2.302139	-5.239759	0.089356
H	-1.453750	-1.582662	2.132147

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	1.331554
F2	C25	1.337692
F3	C25	1.333105
O4	C15	1.212969
O5	C16	1.237490
O6	C18	1.295904
O6	H48	1.023769
O7	C26	1.405547
O7	C22	1.395092
O8	C28	1.398708
O8	C27	1.396931
N9	C24	1.320538
N9	C20	1.319456
C10	C15	1.514144
C10	H29	1.089828
C10	C13	1.545691
C10	C12	1.526887
C11	C16	1.502766
C11	C12	1.526359
C11	H30	1.090187
C11	C14	1.545379
C12	H32	1.092574
C12	H31	1.092250
C13	H33	1.090591
C13	H34	1.090262
C13	C14	1.542244
C14	H36	1.090777
C14	H35	1.089478
C15	C17	1.466368
C16	C17	1.447535
C17	C18	1.384071
C18	C19	1.482488
C19	C21	1.386615
C19	C20	1.400948
C20	C22	1.508406
C21	C23	1.385365
C21	H37	1.081985
C22	H39	1.097882
C22	H38	1.092649
C23	C24	1.379824
C23	H40	1.079773
C24	C25	1.506875
C26	H41	1.098389
C26	C27	1.507828
C26	H42	1.099615
C27	H44	1.101032
C27	H43	1.100642
C28	H47	1.098014
C28	H45	1.088438
C28	H46	1.098167

Total SCF energy

	Value	Units
Total Energy	-1466.63526277	Eh
Nuclear Repulsion	2909.69560598	Eh
Electronic Energy	-4376.33086875	Eh
One Electron Energy	-7798.11177042	Eh
Two Electron Energy	3421.78090166	Eh
Potential Energy	-2927.55605733	Eh
Kinetic Energy	1460.92079456	Eh
Virial Ratio	2.00391155
Dispersion correction	-0.029530908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.70247	47.93674	-1.76573
y	-26.49220	25.37605	-1.11615
z	-8.56878	8.58991	0.02113
μ [Debye]			5.30988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63526277	Eh
Final Single Point Energy	-1466.66479368
Nuclear Repulsion	2909.69560598	Eh
Dispersion correction	-0.029530908	Eh

Report data

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