bicyclopyrone_CONF1464_gas

Title:	bicyclopyrone_CONF1464_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377228
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_CONF1464_gas
F	-4.847627	-2.760834	0.840782
F	-5.336895	-0.908399	-0.143195
F	-4.422794	-2.503106	-1.255391
O	3.187258	1.528585	1.436057
O	1.031437	-2.028166	-0.759193
O	0.761300	1.253417	1.776792
O	0.225233	1.530744	-1.428019
O	0.269342	5.004918	-0.423870
N	-2.476578	-0.684208	-0.731128
C	4.433312	0.079942	0.039749
C	3.387783	-1.747193	-0.992034
C	4.168270	-0.485796	-1.351847
C	4.951488	-1.155252	0.809711
C	4.212315	-2.348522	0.170265
C	3.132148	0.507385	0.636492
C	2.008192	-1.363180	-0.490812
C	1.956820	-0.172119	0.364136
C	0.733933	0.333300	0.949250
C	-0.602768	-0.270749	0.669219
C	-1.276145	-0.168562	-0.552695
C	-1.257065	-0.893646	1.717945
C	-0.683469	0.520266	-1.754565
C	-2.507992	-1.457181	1.516995
C	-3.065102	-1.331791	0.259199
C	-4.427291	-1.884561	-0.079346
C	-0.373201	2.738408	-1.013422
C	0.743489	3.761750	-0.856799
C	0.069892	5.098453	0.959355
H	5.133662	0.915556	0.065059
H	3.265948	-2.446685	-1.818646
H	3.617619	0.198989	-1.999383
H	5.108699	-0.734823	-1.848264
H	6.029114	-1.234414	0.660428
H	4.789133	-1.075508	1.884611
H	3.584279	-2.883717	0.882796
H	4.921340	-3.076569	-0.224433
H	-0.785138	-0.960325	2.689584
H	-0.144117	-0.222471	-2.347867
H	-1.508585	0.890758	-2.375201
H	-3.017974	-1.965749	2.321876
H	-0.921091	2.607062	-0.070642
H	-1.096587	3.091042	-1.760699
H	1.512587	3.365081	-0.178902
H	1.220781	3.919293	-1.826962
H	0.986463	4.879727	1.522003
H	-0.227093	6.123345	1.178522
H	-0.714950	4.431370	1.333146
H	2.250296	1.658507	1.791108

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	1.338347
F2	C25	1.335795
F3	C25	1.328796
O4	H48	1.010366
O4	C15	1.298149
O5	C16	1.211728
O6	C18	1.237817
O7	C22	1.397654
O7	C26	1.410130
O8	C27	1.399182
O8	C28	1.400657
N9	C20	1.318624
N9	C24	1.321541
C10	C12	1.525400
C10	H29	1.090588
C10	C15	1.493934
C10	C13	1.545009
C11	C12	1.526351
C11	H30	1.089688
C11	C16	1.517221
C11	C14	1.546735
C12	H31	1.091536
C12	H32	1.092177
C13	H34	1.090013
C13	H33	1.090793
C13	C14	1.542453
C14	H36	1.090209
C14	H35	1.090213
C15	C17	1.384666
C16	C17	1.467038
C17	C18	1.446810
C18	C19	1.493339
C19	C20	1.398911
C19	C21	1.384172
C20	C22	1.506732
C21	C23	1.386640
C21	H37	1.082240
C22	H39	1.096937
C22	H38	1.092962
C23	H40	1.080072
C23	C24	1.381356
C24	C25	1.508551
C26	C27	1.522746
C26	H42	1.098208
C26	H41	1.098303
C27	H44	1.092632
C27	H43	1.099274
C28	H46	1.089329
C28	H47	1.095763
C28	H45	1.097505

Total SCF energy

	Value	Units
Total Energy	-1466.63403831	Eh
Nuclear Repulsion	2850.45810069	Eh
Electronic Energy	-4317.09213899	Eh
One Electron Energy	-7678.94312690	Eh
Two Electron Energy	3361.85098791	Eh
Potential Energy	-2927.54292368	Eh
Kinetic Energy	1460.90888537	Eh
Virial Ratio	2.00391890
Dispersion correction	-0.027441559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.62058	-43.22503	2.39556
y	22.04056	-22.08882	-0.04826
z	0.37972	0.33513	0.71485
μ [Debye]			6.35554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63403831	Eh
Final Single Point Energy	-1466.66147987
Nuclear Repulsion	2850.45810069	Eh
Dispersion correction	-0.027441559	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License