bicyclopyrone_CONF1043_gas

Title:	bicyclopyrone_CONF1043_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377252
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_CONF1043_gas
F	4.462763	2.607024	0.972784
F	5.289613	1.066331	-0.282890
F	4.630834	2.923471	-1.149995
O	-1.077714	2.012857	0.827777
O	-3.166671	-1.614502	-1.309417
O	-0.756696	-1.396622	-1.554849
O	-0.051194	-1.546193	1.530659
O	0.244811	-4.983436	0.607391
N	2.489753	0.771798	0.627848
C	-3.453130	1.818790	0.882515
C	-4.501549	-0.035150	-0.127542
C	-4.293190	0.595606	1.246839
C	-4.177500	2.382537	-0.361305
C	-4.898152	1.176924	-0.999288
C	-2.055550	1.376538	0.499509
C	-3.193213	-0.581666	-0.625258
C	-1.989074	0.152855	-0.309243
C	-0.791170	-0.350322	-0.792907
C	0.534935	0.287257	-0.626606
C	1.296507	0.216919	0.544420
C	1.077137	0.932192	-1.723572
C	0.792714	-0.462826	1.790877
C	2.320831	1.532978	-1.620572
C	2.978437	1.425639	-0.411518
C	4.350952	2.013984	-0.209456
C	0.623935	-2.726971	1.159980
C	-0.418417	-3.814751	0.994587
C	-0.624544	-6.047850	0.358593
H	-3.369748	2.553966	1.682734
H	-5.246427	-0.830771	-0.154173
H	-3.805368	-0.070075	1.961998
H	-5.250808	0.897695	1.676646
H	-4.894555	3.143236	-0.051120
H	-3.487906	2.872657	-1.049844
H	-4.645518	1.034599	-2.050297
H	-5.980620	1.302199	-0.955833
H	0.525255	0.987743	-2.652746
H	1.659015	-0.747005	2.400422
H	0.216167	0.265498	2.367110
H	2.750509	2.057384	-2.460775
H	1.348453	-3.017076	1.932583
H	1.179581	-2.600912	0.221781
H	-0.962673	-3.955037	1.940711
H	-1.160959	-3.507684	0.243865
H	-1.334402	-5.823401	-0.448105
H	-0.025994	-6.906944	0.058415
H	-1.206729	-6.327334	1.246471
H	-1.725197	-1.725641	-1.631776

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	1.327362
F2	C25	1.335860
F3	C25	1.337951
O4	C15	1.211951
O5	C16	1.239164
O6	H48	1.025751
O6	C18	1.294793
O7	C22	1.397705
O7	C26	1.409766
O8	C27	1.398434
O8	C28	1.396659
N9	C24	1.321591
N9	C20	1.318593
C10	C12	1.527944
C10	H29	1.089856
C10	C15	1.515094
C10	C13	1.545837
C11	C12	1.526496
C11	H30	1.090213
C11	C16	1.502712
C11	C14	1.544784
C12	H32	1.092256
C12	H31	1.092041
C13	H33	1.090434
C13	H34	1.090799
C13	C14	1.542681
C14	H35	1.090275
C14	H36	1.090559
C15	C17	1.468298
C16	C17	1.445454
C17	C18	1.386395
C18	C19	1.480783
C19	C21	1.383206
C19	C20	1.398657
C20	C22	1.506491
C21	C23	1.385037
C21	H37	1.082139
C22	H39	1.093118
C22	H38	1.096713
C23	H40	1.079614
C23	C24	1.380500
C24	C25	1.506910
C26	C27	1.515625
C26	H41	1.098182
C26	H42	1.097657
C27	H44	1.099656
C27	H43	1.100475
C28	H46	1.089225
C28	H47	1.097897
C28	H45	1.097742

Total SCF energy

	Value	Units
Total Energy	-1466.63447755	Eh
Nuclear Repulsion	2827.43389313	Eh
Electronic Energy	-4294.06837068	Eh
One Electron Energy	-7632.92157986	Eh
Two Electron Energy	3338.85320918	Eh
Potential Energy	-2927.56472697	Eh
Kinetic Energy	1460.93024942	Eh
Virial Ratio	2.00390452
Dispersion correction	-0.026248388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.54337	44.23064	-2.31273
y	-25.10776	24.91829	-0.18947
z	4.36329	-4.79608	-0.43279
μ [Debye]			5.99989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63447755	Eh
Final Single Point Energy	-1466.66072594
Nuclear Repulsion	2827.43389313	Eh
Dispersion correction	-0.026248388	Eh

Report data

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