bicyclopyrone_CONF1433_gas

Title:	bicyclopyrone_CONF1433_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377236
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_CONF1433_gas
F	-5.391684	-0.830588	-0.002683
F	-4.990035	-2.708551	-0.979185
F	-4.494023	-2.440405	1.100619
O	3.160098	1.353694	-1.717083
O	0.898978	-2.135022	0.480845
O	0.740808	1.086287	-2.137490
O	0.140248	1.635861	0.942772
O	1.048875	4.487833	1.199067
N	-2.532277	-0.640847	0.475662
C	4.343100	-0.066284	-0.235817
C	3.213793	-1.769779	0.919195
C	4.348232	-1.585040	-0.085350
C	4.305410	0.411005	1.232932
C	3.509375	-0.680075	1.977367
C	3.073447	0.340906	-0.910667
C	1.885571	-1.469894	0.252210
C	1.880374	-0.312736	-0.650596
C	0.681067	0.198049	-1.279166
C	-0.670400	-0.357325	-0.973543
C	-1.323804	-0.166334	0.248853
C	-1.350012	-1.024239	-1.976050
C	-0.683287	0.592546	1.382586
C	-2.612514	-1.541198	-1.725366
C	-3.148485	-1.330661	-0.469849
C	-4.515671	-1.835179	-0.082814
C	-0.569975	2.774062	0.505639
C	0.387837	3.882636	0.124753
C	2.197842	3.827402	1.651615
H	5.192603	0.336547	-0.788130
H	3.161458	-2.768544	1.351659
H	4.192649	-2.117283	-1.025447
H	5.299279	-1.921598	0.333386
H	5.328201	0.476442	1.606322
H	3.866447	1.402661	1.338432
H	2.597805	-0.290665	2.432369
H	4.100921	-1.108517	2.786715
H	-0.892022	-1.161651	-2.946797
H	-1.477904	0.944229	2.051834
H	-0.057762	-0.092997	1.960271
H	-3.147022	-2.082716	-2.491767
H	-1.248279	3.125962	1.294927
H	-1.187790	2.541600	-0.373523
H	1.099653	3.511427	-0.626476
H	-0.203006	4.665321	-0.359003
H	2.854780	3.536064	0.820397
H	2.748791	4.524001	2.283886
H	1.977732	2.930296	2.237691
H	2.233070	1.496468	-2.092216

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	1.335299
F2	C25	1.338387
F3	C25	1.329391
O4	C15	1.297519
O4	H48	1.010193
O5	C16	1.211625
O6	C18	1.236631
O7	C26	1.411029
O7	C22	1.400054
O8	C28	1.400391
O8	C27	1.399066
N9	C20	1.317957
N9	C24	1.322704
C10	H29	1.090403
C10	C12	1.526200
C10	C13	1.544814
C10	C15	1.494405
C11	C14	1.547434
C11	H30	1.089631
C11	C16	1.516237
C11	C12	1.526496
C12	H32	1.092292
C12	H31	1.091454
C13	H34	1.089587
C13	H33	1.090781
C13	C14	1.542177
C14	H36	1.090199
C14	H35	1.090700
C15	C17	1.385030
C16	C17	1.467685
C17	C18	1.447183
C18	C19	1.492752
C19	C20	1.399166
C19	C21	1.382630
C20	C22	1.507153
C21	H37	1.082121
C21	C23	1.387083
C22	H39	1.093147
C22	H38	1.096809
C23	C24	1.381272
C23	H40	1.079959
C24	C25	1.507824
C26	H41	1.098592
C26	C27	1.513742
C26	H42	1.099391
C27	H44	1.093486
C27	H43	1.099465
C28	H46	1.090212
C28	H47	1.093953
C28	H45	1.098803

Total SCF energy

	Value	Units
Total Energy	-1466.63452852	Eh
Nuclear Repulsion	2885.65425847	Eh
Electronic Energy	-4352.28878699	Eh
One Electron Energy	-7749.20628172	Eh
Two Electron Energy	3396.91749473	Eh
Potential Energy	-2927.54863827	Eh
Kinetic Energy	1460.91410975	Eh
Virial Ratio	2.00391564
Dispersion correction	-0.029267065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.28330	-45.92250	2.36080
y	22.58915	-22.62008	-0.03093
z	9.14572	-9.52754	-0.38182
μ [Debye]			6.07917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63452852	Eh
Final Single Point Energy	-1466.66379558
Nuclear Repulsion	2885.65425847	Eh
Dispersion correction	-0.029267065	Eh

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