bicyclopyrone_CONF1421_gas

Title:	bicyclopyrone_CONF1421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377238
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_CONF1421_gas
F	-4.937889	-1.770796	-0.565643
F	-4.710198	-0.202333	0.891410
F	-5.241597	0.282656	-1.137463
O	3.616320	1.190037	-1.825416
O	1.033775	-2.162590	0.227455
O	1.236284	1.134370	-2.370116
O	0.531299	2.350246	0.277878
O	-0.038339	0.165840	2.067783
N	-2.499999	0.782554	-0.458002
C	4.570075	-0.184750	-0.159746
C	3.240125	-1.726130	1.003230
C	4.484207	-1.680792	0.118247
C	4.399130	0.426262	1.249587
C	3.467173	-0.556517	1.987531
C	3.396084	0.229201	-0.987234
C	2.019131	-1.462984	0.143025
C	2.144025	-0.346212	-0.805930
C	1.037863	0.269105	-1.508149
C	-0.389620	-0.030834	-1.196554
C	-1.217687	0.984294	-0.698283
C	-0.959749	-1.252870	-1.493434
C	-0.690110	2.371984	-0.412768
C	-2.313096	-1.451073	-1.263068
C	-3.029496	-0.401122	-0.727576
C	-4.491031	-0.523140	-0.385199
C	0.442705	2.464857	1.674609
C	-0.461495	1.462667	2.361109
C	-0.914547	-0.816515	2.552166
H	5.490349	0.133813	-0.650124
H	3.096045	-2.679286	1.511271
H	4.402511	-2.287884	-0.785372
H	5.366923	-2.018023	0.666243
H	5.377426	0.480979	1.729302
H	4.007071	1.443070	1.214466
H	2.524557	-0.101888	2.289261
H	3.942977	-0.932550	2.893818
H	-0.364678	-2.053513	-1.906218
H	-0.515339	2.886544	-1.360913
H	-1.469372	2.932542	0.115768
H	-2.772479	-2.402564	-1.484881
H	0.100378	3.469161	1.964164
H	1.464713	2.354055	2.045275
H	-0.425526	1.669949	3.443086
H	-1.508997	1.612546	2.058376
H	-0.974181	-0.808547	3.648276
H	-1.929984	-0.683267	2.159873
H	-0.541642	-1.784022	2.226141
H	2.721506	1.393789	-2.260713

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	1.337493
F2	C25	1.334422
F3	C25	1.333626
O4	H48	1.015722
O4	C15	1.293932
O5	C16	1.211406
O6	C18	1.237353
O7	C26	1.404223
O7	C22	1.403319
O8	C27	1.395300
O8	C28	1.402636
N9	C20	1.320136
N9	C24	1.324434
C10	C12	1.524072
C10	H29	1.090347
C10	C13	1.545567
C10	C15	1.494773
C11	C14	1.545443
C11	H30	1.089666
C11	C16	1.516583
C11	C12	1.527413
C12	H31	1.091679
C12	H32	1.092342
C13	H34	1.090340
C13	H33	1.090955
C13	C14	1.542388
C14	H35	1.089153
C14	H36	1.090480
C15	C17	1.389828
C16	C17	1.470814
C17	C18	1.447522
C18	C19	1.491564
C19	C20	1.401590
C19	C21	1.380781
C20	C22	1.511800
C21	C23	1.387048
C21	H37	1.079597
C22	H39	1.095822
C22	H38	1.092838
C23	C24	1.379267
C23	H40	1.079615
C24	C25	1.506053
C26	H42	1.092781
C26	H41	1.099844
C26	C27	1.514346
C27	H43	1.102240
C27	H44	1.100623
C28	H45	1.097760
C28	H47	1.086932
C28	H46	1.096705

Total SCF energy

	Value	Units
Total Energy	-1466.63368602	Eh
Nuclear Repulsion	2967.61757894	Eh
Electronic Energy	-4434.25126496	Eh
One Electron Energy	-7914.05925312	Eh
Two Electron Energy	3479.80798815	Eh
Potential Energy	-2927.55486556	Eh
Kinetic Energy	1460.92117954	Eh
Virial Ratio	2.00391021
Dispersion correction	-0.031422373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.56626	-38.67010	1.89617
y	4.16871	-4.34367	-0.17496
z	19.46580	-18.59261	0.87320
μ [Debye]			5.32477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63368602	Eh
Final Single Point Energy	-1466.6651084
Nuclear Repulsion	2967.61757894	Eh
Dispersion correction	-0.031422373	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License