bicyclopyrone_CONF510_gas

Title:	bicyclopyrone_CONF510_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377200
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_CONF510_gas
F	-5.241074	0.279990	1.124921
F	-4.700403	-0.207977	-0.900985
F	-4.930988	-1.773996	0.558378
O	1.032659	-2.163453	-0.218424
O	3.617718	1.194656	1.821896
O	1.240026	1.143585	2.368212
O	0.532798	2.350113	-0.280677
O	-0.041451	0.158750	-2.062204
N	-2.497916	0.784223	0.456157
C	3.236970	-1.728245	-0.999042
C	4.569066	-0.183666	0.157077
C	4.482832	-1.680410	-0.116837
C	3.461964	-0.561461	-1.986978
C	4.394323	0.424089	-1.253266
C	2.018023	-1.463565	-0.136449
C	3.396781	0.232049	0.986222
C	2.144049	-0.343507	0.808167
C	1.039624	0.275124	1.509746
C	-0.388103	-0.025823	1.200379
C	-1.216352	0.987685	0.699051
C	-0.957240	-1.248170	1.497700
C	-0.688362	2.374633	0.411060
C	-2.309589	-1.448635	1.263542
C	-3.026072	-0.400226	0.725183
C	-4.485878	-0.525854	0.377308
C	0.443374	2.458726	-1.677871
C	-0.462985	1.455338	-2.359845
C	-0.919139	-0.823969	-2.543824
H	3.091593	-2.682811	-1.503993
H	5.490378	0.136565	0.644426
H	4.403364	-2.285326	0.788435
H	5.364273	-2.018860	-0.666122
H	3.936674	-0.939687	-2.892956
H	2.518650	-0.108233	-2.288613
H	4.000763	1.440412	-1.219323
H	5.371411	0.479335	-1.735397
H	-0.362121	-2.047626	1.912619
H	-1.467137	2.935141	-0.118173
H	-0.511740	2.890802	1.357919
H	-2.768209	-2.400822	1.484077
H	1.465000	2.344346	-2.048566
H	0.102802	3.462433	-1.971469
H	-1.510017	1.607672	-2.056907
H	-0.427288	1.658399	-3.442586
H	-1.934025	-0.688800	-2.151047
H	-0.979592	-0.818126	-3.639873
H	-0.546809	-1.791095	-2.216006
H	2.722047	1.398976	2.257558

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	1.333653
F2	C25	1.334578
F3	C25	1.337448
O4	C15	1.211406
O5	H48	1.016747
O5	C16	1.293745
O6	C18	1.237477
O7	C26	1.404259
O7	C22	1.403686
O8	C27	1.395500
O8	C28	1.402865
N9	C20	1.320152
N9	C24	1.324478
C10	C13	1.545324
C10	H29	1.089636
C10	C15	1.516560
C10	C12	1.527333
C11	C12	1.524043
C11	H30	1.090354
C11	C14	1.545629
C11	C16	1.494842
C12	H31	1.091676
C12	H32	1.092337
C13	H34	1.089147
C13	H33	1.090505
C13	C14	1.542380
C14	H35	1.090392
C14	H36	1.090964
C15	C17	1.470616
C16	C17	1.390074
C17	C18	1.447298
C18	C19	1.491537
C19	C20	1.401615
C19	C21	1.380742
C20	C22	1.511733
C21	C23	1.387034
C21	H37	1.079562
C22	H38	1.095786
C22	H39	1.092780
C23	C24	1.379253
C23	H40	1.079643
C24	C25	1.505933
C26	H41	1.092802
C26	H42	1.099826
C26	C27	1.514385
C27	H44	1.102196
C27	H43	1.100569
C28	H46	1.097730
C28	H47	1.086935
C28	H45	1.096603

Total SCF energy

	Value	Units
Total Energy	-1466.63363689	Eh
Nuclear Repulsion	2968.68538483	Eh
Electronic Energy	-4435.31902171	Eh
One Electron Energy	-7916.19405235	Eh
Two Electron Energy	3480.87503063	Eh
Potential Energy	-2927.55510692	Eh
Kinetic Energy	1460.92147003	Eh
Virial Ratio	2.00390998
Dispersion correction	-0.031462596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.50573	-38.61555	1.89017
y	4.13739	-4.31512	-0.17772
z	-19.41537	18.54376	-0.87161
μ [Debye]			5.30989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63363689	Eh
Final Single Point Energy	-1466.66509948
Nuclear Repulsion	2968.68538483	Eh
Dispersion correction	-0.031462596	Eh

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