bicyclopyrone_CONF1420_gas

Title:	bicyclopyrone_CONF1420_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377239
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_CONF1420_gas
F	-5.387542	-1.303349	-1.335452
F	-4.782466	-2.921769	-0.050588
F	-5.240383	-0.991637	0.786835
O	3.072442	1.025170	-2.225894
O	0.960248	-1.346122	1.237576
O	0.623866	1.142716	-2.091549
O	-0.450235	2.418276	0.429008
O	2.004899	2.569157	2.018076
N	-3.003146	0.099554	-0.259770
C	4.356615	-0.357513	-0.801245
C	3.324251	-1.479963	0.975926
C	4.159412	-1.772228	-0.267191
C	4.810043	0.406595	0.461777
C	4.059140	-0.278426	1.620412
C	3.034270	0.174536	-1.249686
C	1.927272	-1.051419	0.568821
C	1.849767	-0.213828	-0.636621
C	0.612431	0.295476	-1.191752
C	-0.717015	-0.255943	-0.805135
C	-1.783990	0.574767	-0.449447
C	-0.965686	-1.611399	-0.944447
C	-1.625671	2.061247	-0.234209
C	-2.246827	-2.100964	-0.756659
C	-3.232448	-1.190316	-0.421706
C	-4.672849	-1.603231	-0.246414
C	-0.372003	1.978613	1.765659
C	0.700293	2.761906	2.492540
C	2.369195	3.338648	0.901215
H	5.071676	-0.273714	-1.620707
H	3.232461	-2.323383	1.659897
H	3.672608	-2.442750	-0.977800
H	5.121298	-2.213818	0.002109
H	5.890009	0.292013	0.565621
H	4.611877	1.475549	0.397877
H	3.372029	0.402895	2.120201
H	4.757144	-0.639070	2.376210
H	-0.166812	-2.288747	-1.215933
H	-1.605941	2.569089	-1.201006
H	-2.518433	2.405874	0.302932
H	-2.454933	-3.155052	-0.865893
H	-0.162961	0.903993	1.821686
H	-1.324325	2.148972	2.290256
H	0.437621	3.829675	2.485698
H	0.694065	2.435023	3.536003
H	3.458377	3.397275	0.883370
H	2.026409	2.913597	-0.044759
H	1.981892	4.362419	0.965375
H	2.114073	1.308530	-2.392508

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	1.336682
F2	C25	1.337500
F3	C25	1.328061
O4	C15	1.295383
O4	H48	1.013175
O5	C16	1.212113
O6	C18	1.235953
O7	C26	1.409276
O7	C22	1.396057
O8	C28	1.404353
O8	C27	1.401522
N9	C20	1.322175
N9	C24	1.320063
C10	C15	1.494246
C10	C12	1.524966
C10	H29	1.090804
C10	C13	1.544242
C11	C14	1.548908
C11	C16	1.516883
C11	H30	1.089770
C11	C12	1.525861
C12	H32	1.092130
C12	H31	1.091578
C13	H33	1.090981
C13	H34	1.089043
C13	C14	1.541280
C14	H36	1.090185
C14	H35	1.089086
C15	C17	1.389145
C16	C17	1.469917
C17	C18	1.448641
C18	C19	1.490289
C19	C20	1.398223
C19	C21	1.385101
C20	C22	1.510303
C21	C23	1.384291
C21	H37	1.081991
C22	H38	1.092240
C22	H39	1.097412
C23	C24	1.383084
C23	H40	1.079973
C24	C25	1.508636
C26	H42	1.100519
C26	H41	1.096196
C26	C27	1.513844
C27	H43	1.099624
C27	H44	1.093484
C28	H45	1.090905
C28	H47	1.096461
C28	H46	1.092263

Total SCF energy

	Value	Units
Total Energy	-1466.63459175	Eh
Nuclear Repulsion	2894.66943039	Eh
Electronic Energy	-4361.30402215	Eh
One Electron Energy	-7767.65053163	Eh
Two Electron Energy	3406.34650948	Eh
Potential Energy	-2927.54764916	Eh
Kinetic Energy	1460.91305741	Eh
Virial Ratio	2.00391641
Dispersion correction	-0.029802993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.59125	-48.28938	2.30187
y	18.82993	-19.04143	-0.21151
z	11.13163	-11.20865	-0.07702
μ [Debye]			5.87880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63459175	Eh
Final Single Point Energy	-1466.66439475
Nuclear Repulsion	2894.66943039	Eh
Dispersion correction	-0.029802993	Eh

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