bicyclopyrone_CONF683_gas

Title:	bicyclopyrone_CONF683_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377183
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_CONF683_gas
F	-5.491371	-0.584745	0.653520
F	-4.814676	-2.162331	-0.645934
F	-5.034854	-2.527320	1.462092
O	0.757305	-1.411069	-1.102079
O	3.255812	0.871329	2.165478
O	0.824033	0.782277	2.455370
O	-0.244154	2.323555	0.117007
O	1.318714	2.589096	-3.078127
N	-2.944307	0.077879	0.636442
C	3.130123	-1.353796	-1.261161
C	4.359784	-0.197793	0.365218
C	4.209682	-1.602011	-0.213244
C	3.635375	-0.079068	-1.971649
C	4.446718	0.683917	-0.903695
C	1.799017	-1.059013	-0.592792
C	3.109039	0.139788	1.108767
C	1.867788	-0.290885	0.658519
C	0.707959	0.093541	1.436510
C	-0.661557	-0.390244	1.103332
C	-1.697877	0.493197	0.805864
C	-0.961732	-1.738082	1.223431
C	-1.477616	1.981188	0.674712
C	-2.266400	-2.162788	1.069429
C	-3.221383	-1.202278	0.778225
C	-4.657769	-1.608941	0.562254
C	-0.154328	2.145823	-1.278043
C	1.106475	2.861663	-1.721391
C	2.410588	3.280721	-3.609299
H	2.981992	-2.181065	-1.954983
H	5.217304	-0.066739	1.025842
H	3.938249	-2.351460	0.532399
H	5.141954	-1.922521	-0.683530
H	4.276360	-0.366148	-2.806104
H	2.819490	0.506921	-2.395298
H	4.078716	1.695310	-0.727748
H	5.493118	0.780103	-1.195629
H	-0.182826	-2.454185	1.450032
H	-2.318581	2.395295	0.104734
H	-1.506314	2.432295	1.670062
H	-2.523992	-3.207503	1.169787
H	-1.027697	2.575578	-1.786912
H	-0.107883	1.085358	-1.553069
H	1.001656	3.941711	-1.541004
H	1.954199	2.518457	-1.108194
H	2.282964	4.369080	-3.547140
H	3.352351	3.026847	-3.103310
H	2.503281	3.005979	-4.659124
H	2.320648	1.032878	2.529590

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	1.323707
F2	C25	1.338125
F3	C25	1.339896
O4	C15	1.211809
O5	C16	1.293574
O5	H48	1.016468
O6	C18	1.235276
O7	C22	1.396309
O7	C26	1.409192
O8	C28	1.397382
O8	C27	1.400025
N9	C24	1.317450
N9	C20	1.324681
C10	C15	1.518373
C10	C13	1.544346
C10	H29	1.089819
C10	C12	1.524857
C11	C16	1.493717
C11	C12	1.526099
C11	H30	1.090385
C11	C14	1.547614
C12	H31	1.091482
C12	H32	1.092258
C13	H33	1.090684
C13	H34	1.090197
C13	C14	1.543033
C14	H36	1.090610
C14	H35	1.090550
C15	C17	1.469874
C16	C17	1.388851
C17	C18	1.448536
C18	C19	1.490178
C19	C21	1.386072
C19	C20	1.393885
C20	C22	1.509912
C21	C23	1.380670
C21	H37	1.082056
C22	H38	1.097079
C22	H39	1.093180
C23	H40	1.080673
C23	C24	1.385414
C24	C25	1.508384
C26	H42	1.096532
C26	H41	1.098367
C26	C27	1.516116
C27	H43	1.100014
C27	H44	1.101107
C28	H47	1.089132
C28	H45	1.097578
C28	H46	1.098815

Total SCF energy

	Value	Units
Total Energy	-1466.63381497	Eh
Nuclear Repulsion	2865.39765365	Eh
Electronic Energy	-4332.03146862	Eh
One Electron Energy	-7708.88259359	Eh
Two Electron Energy	3376.85112497	Eh
Potential Energy	-2927.55223249	Eh
Kinetic Energy	1460.91841752	Eh
Virial Ratio	2.00391219
Dispersion correction	-0.028633807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.91671	-49.09015	2.82656
y	20.72985	-20.68952	0.04032
z	-19.01538	18.73669	-0.27869
μ [Debye]			7.22012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63381497	Eh
Final Single Point Energy	-1466.66244878
Nuclear Repulsion	2865.39765365	Eh
Dispersion correction	-0.028633807	Eh

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