bicyclopyrone_CONF816_gas

Title:	bicyclopyrone_CONF816_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377168
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_CONF816_gas
F	-4.839087	-3.337768	-0.887901
F	-4.134114	-3.198659	1.140643
F	-5.395182	-1.652079	0.330739
O	0.674741	-1.081886	1.290734
O	2.855373	1.270477	-2.151077
O	0.457685	0.838253	-2.409686
O	-0.540621	1.995184	0.408027
O	2.145121	4.083651	1.459784
N	-2.848453	-0.694955	0.329711
C	3.020944	-0.710315	1.418124
C	4.088915	0.485427	-0.289311
C	3.818797	0.573320	1.209672
C	3.856508	-1.759598	0.650406
C	4.582934	-0.970149	-0.458475
C	1.652750	-0.586626	0.772783
C	2.793359	0.643944	-1.016665
C	1.613687	0.122638	-0.509919
C	0.411588	0.273821	-1.311512
C	-0.872493	-0.401401	-0.955914
C	-1.736764	-0.031443	0.078182
C	-1.255579	-1.456497	-1.767098
C	-1.473129	1.129297	0.990812
C	-2.417985	-2.159154	-1.492779
C	-3.166631	-1.742185	-0.410017
C	-4.398642	-2.483210	0.043695
C	0.264301	2.679732	1.330707
C	1.174779	3.618126	0.562794
C	3.053769	4.971935	0.876565
H	2.876637	-0.980497	2.464040
H	4.804296	1.217811	-0.664592
H	3.293837	1.484066	1.505951
H	4.758221	0.538374	1.766402
H	4.573924	-2.218820	1.331276
H	3.239728	-2.569162	0.259451
H	4.390492	-1.360516	-1.457765
H	5.663874	-0.995368	-0.315734
H	-0.636407	-1.748593	-2.605258
H	-2.421485	1.639896	1.195940
H	-1.110165	0.727437	1.945509
H	-2.715656	-2.995209	-2.108207
H	0.871607	1.975778	1.916737
H	-0.343475	3.250609	2.045532
H	1.634641	3.084231	-0.280635
H	0.592769	4.446152	0.132418
H	3.773112	5.264705	1.640311
H	3.602565	4.515743	0.041812
H	2.565048	5.879129	0.498771
H	1.913104	1.254297	-2.530094

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	1.338705
F2	C25	1.336090
F3	C25	1.329009
O4	C15	1.212459
O5	C16	1.297413
O5	H48	1.015769
O6	C18	1.235595
O7	C22	1.399632
O7	C26	1.402799
O8	C28	1.398154
O8	C27	1.401024
N9	C20	1.318851
N9	C24	1.321032
C10	C12	1.525693
C10	C13	1.545494
C10	C15	1.517801
C10	H29	1.089845
C11	C12	1.525660
C11	C14	1.546406
C11	C16	1.494201
C11	H30	1.090409
C12	H31	1.092164
C12	H32	1.092560
C13	H33	1.090484
C13	H34	1.090256
C13	C14	1.542900
C14	H35	1.089955
C14	H36	1.090616
C15	C17	1.466256
C16	C17	1.385705
C17	C18	1.452739
C18	C19	1.493733
C19	C20	1.397565
C19	C21	1.384919
C20	C22	1.499905
C21	H37	1.082223
C21	C23	1.385700
C22	H38	1.096434
C22	H39	1.097579
C23	C24	1.380836
C23	H40	1.079976
C24	C25	1.507589
C26	H42	1.098302
C26	H41	1.099001
C26	C27	1.516326
C27	H44	1.099812
C27	H43	1.099040
C28	H46	1.098226
C28	H45	1.089255
C28	H47	1.097532

Total SCF energy

	Value	Units
Total Energy	-1466.63442467	Eh
Nuclear Repulsion	2866.50614826	Eh
Electronic Energy	-4333.14057293	Eh
One Electron Energy	-7711.13573852	Eh
Two Electron Energy	3377.99516559	Eh
Potential Energy	-2927.54316937	Eh
Kinetic Energy	1460.90874470	Eh
Virial Ratio	2.00391926
Dispersion correction	-0.028402246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.20951	-49.52225	2.68726
y	28.81857	-28.19686	0.62171
z	5.93309	-6.21678	-0.28369
μ [Debye]			7.04788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63442467	Eh
Final Single Point Energy	-1466.66282692
Nuclear Repulsion	2866.50614826	Eh
Dispersion correction	-0.028402246	Eh

Report data

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