bicyclopyrone_CONF128_gas

Title:	bicyclopyrone_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377245
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_CONF128_gas
F	4.917999	2.857830	1.036470
F	5.422795	0.999764	0.070783
F	4.490864	2.573565	-1.056318
O	-0.887825	1.839129	-0.849439
O	-3.065423	-1.307512	1.880551
O	-0.645909	-1.155643	2.054175
O	0.085292	-1.733830	-0.909321
O	-0.908607	-4.594973	-0.881928
N	2.629784	0.632502	-0.467538
C	-3.261112	1.672968	-0.905639
C	-4.355499	0.074050	0.431903
C	-4.277550	1.585434	0.228552
C	-3.758480	0.591718	-1.890284
C	-4.466919	-0.462021	-1.013562
C	-1.878049	1.292344	-0.412726
C	-3.063129	-0.400492	1.035141
C	-1.837348	0.214185	0.580595
C	-0.647670	-0.246608	1.137244
C	0.695720	0.324305	0.873593
C	1.438454	0.099397	-0.290662
C	1.271255	1.091072	1.871597
C	0.930399	-0.743622	-1.420530
C	2.520101	1.660911	1.673366
C	3.147994	1.406711	0.470396
C	4.505929	1.966934	0.127304
C	-0.716192	-2.357519	-1.877283
C	-1.581772	-3.427905	-1.242174
C	-0.214213	-4.546004	0.338569
H	-3.196182	2.656754	-1.370087
H	-5.178625	-0.257283	1.064936
H	-3.980057	2.130670	1.126595
H	-5.245771	1.979642	-0.088752
H	-4.457324	1.041253	-2.596480
H	-2.946536	0.171828	-2.485777
H	-4.039987	-1.460606	-1.118244
H	-5.520544	-0.549220	-1.280516
H	0.740596	1.266408	2.798404
H	0.400631	-0.088172	-2.127082
H	1.787277	-1.169539	-1.955738
H	2.971161	2.275213	2.438394
H	-0.100556	-2.805427	-2.669607
H	-1.374577	-1.618413	-2.362113
H	-2.124898	-2.995614	-0.387432
H	-2.331721	-3.718053	-1.984108
H	0.718551	-3.979538	0.280708
H	-0.823203	-4.107089	1.138240
H	0.021168	-5.572950	0.616914
H	-1.625779	-1.431578	2.187774

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	1.337939
F2	C25	1.333887
F3	C25	1.330109
O4	C15	1.212533
O5	C16	1.239923
O6	C18	1.291166
O6	H48	1.026710
O7	C26	1.402967
O7	C22	1.398589
O8	C27	1.394624
O8	C28	1.405060
N9	C20	1.317100
N9	C24	1.321991
C10	H29	1.089845
C10	C13	1.544669
C10	C15	1.516806
C10	C12	1.525516
C11	C12	1.526994
C11	C16	1.503099
C11	H30	1.089976
C11	C14	1.545689
C12	H31	1.091909
C12	H32	1.092490
C13	H33	1.090494
C13	H34	1.090950
C13	C14	1.543014
C14	H36	1.090410
C14	H35	1.091055
C15	C17	1.466550
C16	C17	1.444638
C17	C18	1.391949
C18	C19	1.483290
C19	C20	1.399188
C19	C21	1.383902
C20	C22	1.498467
C21	C23	1.386949
C21	H37	1.082272
C22	H38	1.099766
C22	H39	1.096400
C23	H40	1.079856
C23	C24	1.380581
C24	C25	1.508492
C26	H41	1.098821
C26	H42	1.102184
C26	C27	1.516021
C27	H44	1.094109
C27	H43	1.101111
C28	H46	1.096809
C28	H45	1.092831
C28	H47	1.089724

Total SCF energy

	Value	Units
Total Energy	-1466.63202547	Eh
Nuclear Repulsion	2879.20653758	Eh
Electronic Energy	-4345.83856306	Eh
One Electron Energy	-7736.09317844	Eh
Two Electron Energy	3390.25461538	Eh
Potential Energy	-2927.54752406	Eh
Kinetic Energy	1460.91549859	Eh
Virial Ratio	2.00391298
Dispersion correction	-0.029146449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.21175	46.04196	-2.16979
y	-23.12120	23.42119	0.29999
z	-8.37719	8.59460	0.21742
μ [Debye]			5.59500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63202547	Eh
Final Single Point Energy	-1466.66117192
Nuclear Repulsion	2879.20653758	Eh
Dispersion correction	-0.029146449	Eh

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