bicyclopyrone_CONF504_gas

Title:	bicyclopyrone_CONF504_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377202
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_CONF504_gas
F	-5.329894	-1.401297	-1.326232
F	-4.723996	-3.014123	-0.033831
F	-5.180635	-1.079492	0.793994
O	0.832044	-1.046879	1.533185
O	3.185942	0.988744	-1.993463
O	0.749838	0.827990	-2.205405
O	-0.506629	2.495860	0.022709
O	1.906121	2.840574	1.616695
N	-2.984316	0.025049	-0.420400
C	3.215547	-1.077073	1.523593
C	4.368852	0.076763	-0.159681
C	4.127895	0.133902	1.345904
C	3.906374	-2.169202	0.672185
C	4.741188	-1.406149	-0.377026
C	1.850732	-0.750943	0.947554
C	3.083387	0.352683	-0.870158
C	1.865839	-0.083187	-0.362969
C	0.680388	0.198110	-1.143129
C	-0.662171	-0.335931	-0.773931
C	-1.766588	0.503971	-0.604468
C	-0.872692	-1.703570	-0.740580
C	-1.652424	2.009819	-0.610435
C	-2.152739	-2.200190	-0.561590
C	-3.175212	-1.281517	-0.411275
C	-4.614109	-1.697167	-0.238698
C	-0.483307	2.304646	1.418626
C	0.605380	3.160537	2.031690
C	2.350793	3.511216	0.465715
H	3.080492	-1.379527	2.561560
H	5.136435	0.760738	-0.523689
H	3.673805	1.064508	1.686505
H	5.069016	-0.003626	1.883641
H	4.547319	-2.779590	1.308608
H	3.187384	-2.850914	0.215982
H	4.560509	-1.741252	-1.398497
H	5.809514	-1.526894	-0.191718
H	-0.043054	-2.387314	-0.865146
H	-1.613265	2.364577	-1.643111
H	-2.569655	2.408232	-0.158768
H	-2.331512	-3.264826	-0.537019
H	-0.326724	1.250530	1.674794
H	-1.440410	2.606290	1.870461
H	0.385724	4.221359	1.846289
H	0.567303	3.009045	3.114344
H	3.421873	3.326281	0.373726
H	1.859144	3.174066	-0.448683
H	2.205428	4.595759	0.546766
H	2.240852	1.084298	-2.351595

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	1.335147
F2	C25	1.337318
F3	C25	1.330010
O4	C15	1.211721
O5	C16	1.294954
O5	H48	1.015177
O6	C18	1.236933
O7	C26	1.409145
O7	C22	1.396407
O8	C28	1.404368
O8	C27	1.402328
N9	C20	1.321404
N9	C24	1.320469
C10	C13	1.547541
C10	C15	1.516872
C10	H29	1.089538
C10	C12	1.526569
C11	C16	1.494433
C11	H30	1.090645
C11	C12	1.525815
C11	C14	1.544312
C12	H31	1.090062
C12	H32	1.092604
C13	H33	1.090146
C13	H34	1.090779
C13	C14	1.542727
C14	H35	1.090111
C14	H36	1.090981
C15	C17	1.470917
C16	C17	1.389117
C17	C18	1.446745
C18	C19	1.491299
C19	C20	1.397816
C19	C21	1.384149
C20	C22	1.510181
C21	C23	1.384626
C21	H37	1.082276
C22	H38	1.092614
C22	H39	1.097292
C23	H40	1.079821
C23	C24	1.382753
C24	C25	1.507638
C26	H42	1.100541
C26	H41	1.096039
C26	C27	1.514476
C27	H43	1.099075
C27	H44	1.093864
C28	H45	1.090814
C28	H47	1.097239
C28	H46	1.091564

Total SCF energy

	Value	Units
Total Energy	-1466.63545084	Eh
Nuclear Repulsion	2899.79525380	Eh
Electronic Energy	-4366.43070464	Eh
One Electron Energy	-7777.95647428	Eh
Two Electron Energy	3411.52576964	Eh
Potential Energy	-2927.54528771	Eh
Kinetic Energy	1460.90983687	Eh
Virial Ratio	2.00391921
Dispersion correction	-0.029890250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.68540	-47.30696	2.37845
y	18.16153	-18.26806	-0.10653
z	9.13414	-8.97738	0.15676
μ [Debye]			6.06470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63545084	Eh
Final Single Point Energy	-1466.66534109
Nuclear Repulsion	2899.7952538	Eh
Dispersion correction	-0.029890250	Eh

Report data

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