bicyclopyrone_CONF501_gas

Title:	bicyclopyrone_CONF501_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377205
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_CONF501_gas
F	-5.113187	-0.237674	-0.006800
F	-4.308348	-1.848706	-1.181747
F	-4.725253	-2.144298	0.911283
O	1.007174	-2.149952	-0.330280
O	3.683492	1.206691	1.593144
O	1.246061	1.410075	1.827302
O	0.809064	1.502193	-1.369744
O	-1.787119	2.848433	-0.698651
N	-2.158953	-0.348415	-0.658828
C	3.363687	-2.170925	-0.676801
C	4.695904	-0.553687	0.379030
C	4.457463	-2.060330	0.381728
C	3.878575	-1.253537	-1.812386
C	4.821769	-0.242679	-1.128855
C	2.069256	-1.603832	-0.128296
C	3.474610	0.129398	0.903545
C	2.203851	-0.350959	0.626412
C	1.075824	0.423965	1.098161
C	-0.330248	0.019363	0.809332
C	-0.923750	0.066773	-0.456555
C	-1.105650	-0.398692	1.876828
C	-0.191163	0.563540	-1.673841
C	-2.402231	-0.835132	1.657696
C	-2.865810	-0.810930	0.356088
C	-4.259918	-1.269566	0.010351
C	0.455094	2.859838	-1.497354
C	-0.515687	3.382768	-0.459350
C	-2.669769	2.995238	0.376652
H	3.174388	-3.189538	-1.014027
H	5.566431	-0.231233	0.951107
H	4.164314	-2.454262	1.356611
H	5.360884	-2.588077	0.068023
H	4.414307	-1.849010	-2.551888
H	3.061399	-0.760619	-2.340444
H	4.576961	0.792937	-1.363877
H	5.857275	-0.401116	-1.433342
H	-0.691425	-0.414252	2.876656
H	0.296649	-0.292563	-2.150627
H	-0.928178	0.948793	-2.384529
H	-3.012252	-1.187304	2.476654
H	0.054484	3.060513	-2.500391
H	1.388491	3.419447	-1.403711
H	-0.157090	3.133274	0.547713
H	-0.528283	4.482491	-0.529204
H	-2.885091	4.049024	0.596804
H	-3.602532	2.500198	0.110814
H	-2.279897	2.531713	1.291839
H	2.768470	1.549841	1.860191

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	1.339090
F2	C25	1.326215
F3	C25	1.339168
O4	C15	1.211224
O5	C16	1.296047
O5	H48	1.013080
O6	C18	1.238160
O7	C26	1.408822
O7	C22	1.404991
O8	C27	1.399756
O8	C28	1.398892
N9	C20	1.318720
N9	C24	1.320463
C10	C13	1.547987
C10	H29	1.089554
C10	C12	1.526126
C10	C15	1.515917
C11	C12	1.525397
C11	C16	1.494416
C11	C14	1.544761
C11	H30	1.090443
C12	H32	1.092290
C12	H31	1.091566
C13	H33	1.090165
C13	H34	1.090683
C13	C14	1.542292
C14	H36	1.090911
C14	H35	1.089801
C15	C17	1.468806
C16	C17	1.386497
C17	C18	1.447584
C18	C19	1.491363
C19	C20	1.398915
C19	C21	1.384040
C20	C22	1.505074
C21	C23	1.385504
C21	H37	1.082350
C22	H39	1.093933
C22	H38	1.094622
C23	H40	1.080205
C23	C24	1.381910
C24	C25	1.507786
C26	H42	1.092319
C26	C27	1.514372
C26	H41	1.098564
C27	H43	1.097732
C27	H44	1.102011
C28	H47	1.097462
C28	H45	1.097859
C28	H46	1.088936

Total SCF energy

	Value	Units
Total Energy	-1466.63406136	Eh
Nuclear Repulsion	2926.60565703	Eh
Electronic Energy	-4393.23971839	Eh
One Electron Energy	-7832.03266527	Eh
Two Electron Energy	3438.79294688	Eh
Potential Energy	-2927.55519068	Eh
Kinetic Energy	1460.92112932	Eh
Virial Ratio	2.00391050
Dispersion correction	-0.029974229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.52221	-36.20959	2.31262
y	16.61340	-16.08047	0.53293
z	-5.08540	5.50544	0.42005
μ [Debye]			6.12603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63406136	Eh
Final Single Point Energy	-1466.66403559
Nuclear Repulsion	2926.60565703	Eh
Dispersion correction	-0.029974229	Eh

Report data

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