bicyclopyrone_CONF716_gas

Title:	bicyclopyrone_CONF716_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377176
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_CONF716_gas
F	-5.525717	-1.256802	-0.757885
F	-4.733949	-3.242977	-0.516659
F	-4.870076	-1.922843	1.180291
O	0.674147	-1.303166	1.260016
O	3.036749	1.234435	-1.917751
O	0.635617	0.851968	-2.305594
O	-0.173937	1.915694	0.557053
O	2.406691	3.361011	0.791166
N	-2.807026	-0.450791	0.336079
C	3.042472	-1.098817	1.428885
C	4.182559	0.302791	-0.067303
C	3.844094	0.200058	1.415668
C	3.886773	-2.042635	0.540784
C	4.702768	-1.116298	-0.384751
C	1.691275	-0.842060	0.788002
C	2.922438	0.526851	-0.837727
C	1.723559	-0.038167	-0.436568
C	0.552631	0.230041	-1.240567
C	-0.782143	-0.352352	-0.903967
C	-1.622095	0.089616	0.120009
C	-1.245508	-1.368142	-1.723825
C	-1.278587	1.218848	1.047833
C	-2.479582	-1.947031	-1.482188
C	-3.216326	-1.447767	-0.424898
C	-4.594793	-1.972928	-0.116637
C	-0.034167	3.223347	1.035238
C	1.168003	3.868747	0.373833
C	2.855977	3.881435	2.010056
H	2.872789	-1.506732	2.425045
H	4.900603	1.084493	-0.316069
H	3.281155	1.057572	1.782361
H	4.755696	0.105791	2.010440
H	4.546994	-2.642029	1.167886
H	3.265184	-2.746536	-0.013246
H	4.608127	-1.371799	-1.440181
H	5.766162	-1.162141	-0.145072
H	-0.636342	-1.720951	-2.545818
H	-2.164431	1.863460	1.127405
H	-1.085968	0.811758	2.049692
H	-2.844699	-2.750454	-2.105173
H	0.061185	3.240818	2.130910
H	-0.923176	3.823337	0.789804
H	1.104584	3.707657	-0.704797
H	1.111867	4.953753	0.544647
H	2.924369	4.976815	1.987607
H	2.223321	3.602563	2.861468
H	3.854307	3.484886	2.192708
H	2.118313	1.250377	-2.341205

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	1.338154
F2	C25	1.338808
F3	C25	1.326767
O4	C15	1.212421
O5	H48	1.011480
O5	C16	1.296223
O6	C18	1.236108
O7	C26	1.399340
O7	C22	1.395246
O8	C27	1.402252
O8	C28	1.399426
N9	C20	1.320147
N9	C24	1.319308
C10	C12	1.526384
C10	C13	1.546726
C10	C15	1.517362
C10	H29	1.089735
C11	C12	1.524571
C11	H30	1.090197
C11	C16	1.493874
C11	C14	1.544411
C12	H31	1.089355
C12	H32	1.092547
C13	H33	1.090148
C13	H34	1.090320
C13	C14	1.542907
C14	H35	1.090032
C14	H36	1.091034
C15	C17	1.465216
C16	C17	1.384733
C17	C18	1.445483
C18	C19	1.494692
C19	C20	1.396203
C19	C21	1.385173
C20	C22	1.501339
C21	H37	1.082234
C21	C23	1.384355
C22	H39	1.098429
C22	H38	1.098443
C23	H40	1.080236
C23	C24	1.381998
C24	C25	1.506980
C26	C27	1.516315
C26	H42	1.100256
C26	H41	1.099952
C27	H44	1.099803
C27	H43	1.092435
C28	H45	1.097743
C28	H46	1.096780
C28	H47	1.089622

Total SCF energy

	Value	Units
Total Energy	-1466.63261895	Eh
Nuclear Repulsion	2881.32884402	Eh
Electronic Energy	-4347.96146296	Eh
One Electron Energy	-7741.55620911	Eh
Two Electron Energy	3393.59474615	Eh
Potential Energy	-2927.57184124	Eh
Kinetic Energy	1460.93922229	Eh
Virial Ratio	2.00389708
Dispersion correction	-0.028101948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.27996	-48.93792	2.34204
y	24.67334	-23.67028	1.00307
z	10.72111	-10.33271	0.38840
μ [Debye]			6.55081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63261895	Eh
Final Single Point Energy	-1466.66072089
Nuclear Repulsion	2881.32884402	Eh
Dispersion correction	-0.028101948	Eh

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