bicyclopyrone_CONF689_gas

Title:	bicyclopyrone_CONF689_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377181
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_CONF689_gas
F	-4.721291	-2.528177	-0.867413
F	-5.060918	-2.893961	1.228424
F	-5.556116	-0.983572	0.372899
O	0.730679	-1.584694	-1.072869
O	3.051829	1.097660	2.014396
O	0.640219	0.831742	2.328391
O	-0.295264	1.836308	-0.482055
O	2.440437	4.040027	-1.292650
N	-2.821363	-0.573372	-0.214551
C	3.098638	-1.400102	-1.222552
C	4.233817	-0.014469	0.289067
C	4.173052	-1.477902	-0.143170
C	3.556677	-0.183041	-2.055875
C	4.294809	0.737536	-1.061958
C	1.741987	-1.108255	-0.603331
C	2.955633	0.307720	0.991874
C	1.743817	-0.206937	0.552469
C	0.554925	0.135590	1.310940
C	-0.790715	-0.446405	1.015772
C	-1.614106	-0.070439	-0.051174
C	-1.296882	-1.352165	1.930645
C	-1.179153	0.929344	-1.079983
C	-2.560430	-1.893086	1.746138
C	-3.276759	-1.468935	0.645380
C	-4.664270	-1.973590	0.341976
C	0.549122	2.505939	-1.375564
C	1.370179	3.501760	-0.566643
C	2.073209	4.982058	-2.262531
H	3.005246	-2.303232	-1.825473
H	5.072355	0.229253	0.941902
H	3.931349	-2.162428	0.671721
H	5.129421	-1.790485	-0.568581
H	4.231581	-0.521973	-2.842692
H	2.725169	0.312420	-2.557492
H	3.868839	1.739618	-1.010673
H	5.340506	0.861075	-1.346037
H	-0.705926	-1.647624	2.787733
H	-0.701620	0.388353	-1.908022
H	-2.064730	1.431775	-1.486086
H	-2.960053	-2.608417	2.449322
H	-0.033486	3.015592	-2.156541
H	1.223934	1.802099	-1.885256
H	0.714081	4.291672	-0.173890
H	1.803755	2.988739	0.293687
H	1.432232	5.770359	-1.847699
H	2.985704	5.447629	-2.633198
H	1.549925	4.540601	-3.119151
H	2.109126	1.191225	2.384008

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	1.331706
F2	C25	1.337984
F3	C25	1.332847
O4	C15	1.212520
O5	C16	1.295689
O5	H48	1.016886
O6	C18	1.235763
O7	C22	1.400486
O7	C26	1.399911
O8	C28	1.401052
O8	C27	1.400810
N9	C20	1.317992
N9	C24	1.322460
C10	C13	1.544495
C10	C15	1.519576
C10	H29	1.089899
C10	C12	1.524954
C11	C16	1.493820
C11	C12	1.527140
C11	H30	1.090294
C11	C14	1.547417
C12	H32	1.092394
C12	H31	1.091349
C13	H33	1.090620
C13	H34	1.090187
C13	C14	1.542781
C14	H35	1.090068
C14	H36	1.090617
C15	C17	1.465691
C16	C17	1.387965
C17	C18	1.451230
C18	C19	1.495523
C19	C20	1.399177
C19	C21	1.383329
C20	C22	1.499066
C21	C23	1.386792
C21	H37	1.082185
C22	H39	1.096177
C22	H38	1.098343
C23	H40	1.079752
C23	C24	1.380109
C24	C25	1.507288
C26	H41	1.099592
C26	H42	1.100249
C26	C27	1.523203
C27	H43	1.099400
C27	H44	1.091488
C28	H45	1.097431
C28	H47	1.096589
C28	H46	1.089402

Total SCF energy

	Value	Units
Total Energy	-1466.63281587	Eh
Nuclear Repulsion	2860.77916483	Eh
Electronic Energy	-4327.41198070	Eh
One Electron Energy	-7699.66659629	Eh
Two Electron Energy	3372.25461559	Eh
Potential Energy	-2927.54495218	Eh
Kinetic Energy	1460.91213631	Eh
Virial Ratio	2.00391583
Dispersion correction	-0.028568245	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.84783	-48.46865	2.37918
y	27.13585	-26.65423	0.48162
z	-15.50062	15.13594	-0.36468
μ [Debye]			6.23930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63281587	Eh
Final Single Point Energy	-1466.66138412
Nuclear Repulsion	2860.77916483	Eh
Dispersion correction	-0.028568245	Eh

Report data

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