bicyclopyrone_CONF998_gas

Title:	bicyclopyrone_CONF998_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377154
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_CONF998_gas
F	5.335375	0.949776	-0.121934
F	4.460714	2.597504	-1.188889
F	4.954163	2.809771	0.897685
O	-1.041956	2.173524	-0.627869
O	-3.087074	-1.256503	1.845421
O	-0.670355	-1.032891	2.013317
O	-0.272953	-1.370250	-1.254351
O	-0.274972	-4.803897	-0.275874
N	2.483894	0.798783	-0.610273
C	-3.360842	1.715883	-0.941437
C	-4.404685	0.031049	0.336039
C	-4.446500	1.541214	0.118525
C	-3.657347	0.568696	-1.935440
C	-4.372347	-0.518729	-1.107827
C	-1.996709	1.491011	-0.324664
C	-3.115786	-0.338366	1.013548
C	-1.919725	0.374653	0.625097
C	-0.715139	-0.079043	1.136530
C	0.623062	0.473848	0.825497
C	1.275022	0.314238	-0.402757
C	1.301309	1.122924	1.843606
C	0.655399	-0.381964	-1.588411
C	2.562317	1.647644	1.609800
C	3.100618	1.462378	0.351396
C	4.473130	1.963657	-0.020666
C	0.299830	-2.599254	-0.868571
C	-0.835807	-3.576627	-0.640625
C	-1.231853	-5.795545	-0.046554
H	-3.363257	2.694571	-1.420682
H	-5.235872	-0.367137	0.918245
H	-4.267311	2.119055	1.027764
H	-5.420659	1.841535	-0.273978
H	-4.302064	0.937945	-2.733464
H	-2.751537	0.194068	-2.413530
H	-3.878928	-1.489049	-1.171741
H	-5.396643	-0.664629	-1.452843
H	0.840394	1.241134	2.815511
H	0.131087	0.369418	-2.185161
H	1.470198	-0.773185	-2.209972
H	3.092636	2.173545	2.389720
H	0.896108	-2.500777	0.047733
H	0.967003	-2.979851	-1.653393
H	-1.508342	-3.194256	0.142228
H	-1.434045	-3.665177	-1.560613
H	-1.921388	-5.528751	0.764742
H	-1.833599	-6.007026	-0.940349
H	-0.708195	-6.707987	0.235267
H	-1.640204	-1.328518	2.164840

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	1.334794
F2	C25	1.329158
F3	C25	1.338159
O4	C15	1.212151
O5	C16	1.239279
O6	C18	1.296375
O6	H48	1.025164
O7	C22	1.396475
O7	C26	1.409737
O8	C27	1.397774
O8	C28	1.396988
N9	C24	1.321179
N9	C20	1.318794
C10	H29	1.089730
C10	C13	1.546608
C10	C15	1.513881
C10	C12	1.527312
C11	C12	1.526322
C11	C16	1.502247
C11	H30	1.090132
C11	C14	1.545332
C12	H31	1.092119
C12	H32	1.092354
C13	H33	1.090343
C13	H34	1.090600
C13	C14	1.542291
C14	H36	1.090644
C14	H35	1.090444
C15	C17	1.467729
C16	C17	1.445632
C17	C18	1.385074
C18	C19	1.480950
C19	C21	1.384870
C19	C20	1.399691
C20	C22	1.508113
C21	C23	1.385690
C21	H37	1.082135
C22	H38	1.093430
C22	H39	1.096945
C23	H40	1.079854
C23	C24	1.381185
C24	C25	1.507813
C26	C27	1.515549
C26	H42	1.098144
C26	H41	1.097660
C27	H43	1.100622
C27	H44	1.100958
C28	H46	1.098040
C28	H45	1.097651
C28	H47	1.089124

Total SCF energy

	Value	Units
Total Energy	-1466.63412374	Eh
Nuclear Repulsion	2853.24678247	Eh
Electronic Energy	-4319.88090621	Eh
One Electron Energy	-7684.44730738	Eh
Two Electron Energy	3364.56640116	Eh
Potential Energy	-2927.54656959	Eh
Kinetic Energy	1460.91244584	Eh
Virial Ratio	2.00391651
Dispersion correction	-0.027590024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.89720	45.72689	-2.17031
y	-28.17292	27.76530	-0.40762
z	-6.76305	6.99103	0.22798
μ [Debye]			5.64277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63412374	Eh
Final Single Point Energy	-1466.66171377
Nuclear Repulsion	2853.24678247	Eh
Dispersion correction	-0.027590024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License