bicyclopyrone_CONF1474_gas

Title:	bicyclopyrone_CONF1474_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377226
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_CONF1474_gas
F	-4.996469	-2.828425	-1.190251
F	-4.728564	-2.477089	0.917627
F	-5.586613	-0.947272	-0.327309
O	2.974447	1.377886	-1.868576
O	0.747826	-1.678535	0.926743
O	0.534302	1.272914	-2.015097
O	-0.258450	1.754945	0.979300
O	2.156606	3.211855	0.521018
N	-2.796574	-0.594761	0.423986
C	4.219341	-0.022311	-0.419570
C	3.123351	-1.571229	0.955093
C	4.126142	-1.529010	-0.192253
C	4.394948	0.528366	1.014870
C	3.664538	-0.488545	1.915872
C	2.912566	0.446738	-0.971769
C	1.744601	-1.161051	0.467801
C	1.712885	-0.097539	-0.536896
C	0.493981	0.405749	-1.136605
C	-0.839783	-0.217981	-0.872437
C	-1.604961	-0.047714	0.285777
C	-1.386615	-0.965201	-1.900478
C	-1.128387	0.766221	1.450385
C	-2.628733	-1.559931	-1.742800
C	-3.286842	-1.342941	-0.549405
C	-4.658073	-1.906290	-0.281188
C	0.444186	2.428177	1.983548
C	1.143071	3.625616	1.391076
C	2.766796	4.279260	-0.148256
H	5.023694	0.284844	-1.088737
H	3.035596	-2.545687	1.435225
H	3.804725	-2.082819	-1.076204
H	5.093465	-1.930284	0.118935
H	5.459469	0.568095	1.249462
H	4.002552	1.538639	1.117176
H	2.870498	-0.031602	2.507820
H	4.355435	-0.946649	2.624573
H	-0.839454	-1.098546	-2.824538
H	-1.999168	1.198690	1.959419
H	-0.632871	0.096057	2.166456
H	-3.057466	-2.157804	-2.533301
H	1.170773	1.764001	2.475516
H	-0.237267	2.791473	2.766711
H	0.403926	4.251255	0.869785
H	1.551159	4.231420	2.215181
H	2.054479	4.831598	-0.773466
H	3.230114	4.993605	0.544974
H	3.543011	3.870817	-0.792407
H	2.009861	1.582673	-2.120413

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	1.338372
F2	C25	1.329638
F3	C25	1.335676
O4	C15	1.294268
O4	H48	1.017736
O5	C16	1.213251
O6	C18	1.235050
O7	C22	1.398673
O7	C26	1.398375
O8	C28	1.399862
O8	C27	1.398375
N9	C20	1.318447
N9	C24	1.321978
C10	H29	1.090464
C10	C12	1.526598
C10	C15	1.494186
C10	C13	1.546513
C11	C16	1.518766
C11	C14	1.545375
C11	H30	1.089861
C11	C12	1.524393
C12	H32	1.092507
C12	H31	1.091505
C13	H34	1.088620
C13	H33	1.090787
C13	C14	1.542534
C14	H36	1.090621
C14	H35	1.090733
C15	C17	1.387295
C16	C17	1.463380
C17	C18	1.448681
C18	C19	1.495911
C19	C20	1.398552
C19	C21	1.383557
C20	C22	1.498641
C21	H37	1.082152
C21	C23	1.386154
C22	H38	1.097454
C22	H39	1.098824
C23	C24	1.379994
C23	H40	1.079887
C24	C25	1.506512
C26	H42	1.099867
C26	H41	1.100496
C26	C27	1.507754
C27	H44	1.101219
C27	H43	1.099774
C28	H46	1.097962
C28	H45	1.096978
C28	H47	1.088240

Total SCF energy

	Value	Units
Total Energy	-1466.63691301	Eh
Nuclear Repulsion	2894.75839355	Eh
Electronic Energy	-4361.39530656	Eh
One Electron Energy	-7768.39914697	Eh
Two Electron Energy	3407.00384041	Eh
Potential Energy	-2927.56392267	Eh
Kinetic Energy	1460.92700966	Eh
Virial Ratio	2.00390841
Dispersion correction	-0.028918504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.88959	-50.21322	2.67637
y	25.44911	-24.52336	0.92575
z	11.08150	-10.89159	0.18992
μ [Debye]			7.21443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63691301	Eh
Final Single Point Energy	-1466.66583152
Nuclear Repulsion	2894.75839355	Eh
Dispersion correction	-0.028918504	Eh

Report data

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