bicyclopyrone_CONF540_gas

Title:	bicyclopyrone_CONF540_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377196
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_CONF540_gas
F	-5.252307	-2.326726	1.167068
F	-5.421286	-0.859145	-0.400382
F	-4.521009	-2.770023	-0.809397
O	0.904296	-2.041019	-0.465377
O	2.990177	1.495686	1.822293
O	0.541845	1.282736	2.001893
O	0.235714	1.209758	-1.473566
O	1.830062	3.283221	-0.362716
N	-2.617350	-0.742578	-0.564456
C	3.226721	-1.627670	-0.802709
C	4.266201	0.091052	0.410050
C	4.303567	-1.426301	0.260134
C	3.561859	-0.535192	-1.845212
C	4.287910	0.574661	-1.058450
C	1.862758	-1.344890	-0.205266
C	2.956746	0.487531	1.009609
C	1.787249	-0.175926	0.673467
C	0.545452	0.348024	1.191545
C	-0.792607	-0.235362	0.868564
C	-1.404465	-0.252617	-0.390845
C	-1.526311	-0.707499	1.945564
C	-0.765635	0.253656	-1.659081
C	-2.788366	-1.245515	1.751385
C	-3.278283	-1.247007	0.461511
C	-4.629574	-1.806408	0.103548
C	-0.245001	2.510888	-1.241636
C	0.887407	3.497395	-1.372441
C	2.850669	4.238843	-0.355708
H	3.210987	-2.628306	-1.233961
H	5.080309	0.506969	1.004561
H	4.106887	-1.961555	1.190983
H	5.280352	-1.748427	-0.108091
H	4.209998	-0.954269	-2.615524
H	2.670260	-0.162368	-2.349293
H	3.813123	1.547377	-1.176869
H	5.324774	0.677098	-1.381804
H	-1.104496	-0.673365	2.941318
H	-0.312382	-0.597402	-2.172210
H	-1.569976	0.624082	-2.307899
H	-3.356201	-1.635952	2.582756
H	-0.708304	2.603411	-0.250469
H	-1.012654	2.777376	-1.982214
H	1.344198	3.406836	-2.369747
H	0.460071	4.509982	-1.308715
H	3.420447	4.248720	-1.294563
H	2.465251	5.253472	-0.189791
H	3.531867	3.992152	0.456801
H	2.030836	1.676782	2.084810

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	1.337760
F2	C25	1.333439
F3	C25	1.331844
O4	C15	1.212808
O5	C16	1.295357
O5	H48	1.010963
O6	C18	1.237079
O7	C22	1.396870
O7	C26	1.406349
O8	C28	1.398178
O8	C27	1.397860
N9	C20	1.319580
N9	C24	1.320564
C10	C15	1.515684
C10	C13	1.546815
C10	H29	1.089724
C10	C12	1.526362
C11	C16	1.493767
C11	C12	1.525199
C11	H30	1.090505
C11	C14	1.546235
C12	H32	1.092458
C12	H31	1.091632
C13	H33	1.090454
C13	H34	1.089974
C13	C14	1.542050
C14	H35	1.088863
C14	H36	1.090935
C15	C17	1.464360
C16	C17	1.385962
C17	C18	1.443949
C18	C19	1.495011
C19	C20	1.400278
C19	C21	1.386061
C20	C22	1.507594
C21	C23	1.385622
C21	H37	1.081952
C22	H39	1.097791
C22	H38	1.092263
C23	C24	1.379781
C23	H40	1.079840
C24	C25	1.505674
C26	H41	1.098008
C26	C27	1.507532
C26	H42	1.099437
C27	H43	1.100672
C27	H44	1.100913
C28	H46	1.097974
C28	H47	1.088604
C28	H45	1.098268

Total SCF energy

	Value	Units
Total Energy	-1466.63672403	Eh
Nuclear Repulsion	2908.19680295	Eh
Electronic Energy	-4374.83352698	Eh
One Electron Energy	-7795.28034992	Eh
Two Electron Energy	3420.44682294	Eh
Potential Energy	-2927.56535809	Eh
Kinetic Energy	1460.92863406	Eh
Virial Ratio	2.00390717
Dispersion correction	-0.029497313	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.66805	-48.39048	2.27756
y	25.78560	-24.58440	1.20119
z	-9.85359	9.79636	-0.05723
μ [Debye]			6.54651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63672403	Eh
Final Single Point Energy	-1466.66622135
Nuclear Repulsion	2908.19680295	Eh
Dispersion correction	-0.029497313	Eh

Report data

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