bicyclopyrone_CONF115_gas

Title:	bicyclopyrone_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377248
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_CONF115_gas
F	4.849795	2.911825	0.363312
F	5.366951	1.270925	1.656631
F	5.249513	0.967741	-0.469977
O	-0.844954	1.491503	-1.103724
O	-3.134467	-1.007113	2.160202
O	-0.720412	-0.836082	2.389126
O	0.279424	-2.322712	0.081520
O	-1.396954	-2.532532	-3.059712
N	2.962947	-0.047449	0.581973
C	-3.218291	1.366659	-1.157723
C	-4.370438	0.112086	0.464342
C	-4.252842	1.543786	-0.050162
C	-3.721117	0.109785	-1.901025
C	-4.485753	-0.708877	-0.839527
C	-1.851241	1.083331	-0.565372
C	-3.098061	-0.259780	1.174314
C	-1.849249	0.262259	0.656554
C	-0.687674	-0.085158	1.338233
C	0.672497	0.405706	1.023274
C	1.721554	-0.473533	0.741214
C	0.961060	1.756932	1.124545
C	1.522642	-1.963929	0.601499
C	2.263054	2.194724	0.964231
C	3.228593	1.239440	0.699722
C	4.686897	1.598729	0.554395
C	0.131666	-2.108986	-1.304076
C	-1.144439	-2.816967	-1.712560
C	-2.504113	-3.221411	-3.563152
H	-3.123821	2.226130	-1.821255
H	-5.207340	-0.061627	1.140935
H	-3.956549	2.260735	0.718526
H	-5.206483	1.880809	-0.462868
H	-4.389700	0.414610	-2.706966
H	-2.906889	-0.445202	-2.368136
H	-4.102262	-1.723380	-0.722788
H	-5.539512	-0.806821	-1.103237
H	0.175333	2.467542	1.341748
H	2.352717	-2.353153	-0.001141
H	1.596874	-2.426083	1.589534
H	2.503138	3.244559	1.042004
H	0.984974	-2.522119	-1.858597
H	0.070338	-1.041554	-1.549098
H	-1.036143	-3.898629	-1.544176
H	-1.970907	-2.476857	-1.069562
H	-2.373790	-4.309978	-3.510804
H	-3.430705	-2.970811	-3.028667
H	-2.626914	-2.940592	-4.608241
H	-1.699751	-1.107838	2.520904

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	1.336888
F2	C25	1.335984
F3	C25	1.328164
O4	C15	1.212040
O5	C16	1.237662
O6	C18	1.292027
O6	H48	1.024852
O7	C22	1.394523
O7	C26	1.409747
O8	C27	1.399816
O8	C28	1.397787
N9	C24	1.319286
N9	C20	1.322105
C10	H29	1.089904
C10	C15	1.516569
C10	C13	1.544365
C10	C12	1.525897
C11	C16	1.503758
C11	C12	1.525879
C11	H30	1.090119
C11	C14	1.545106
C12	H32	1.092402
C12	H31	1.092102
C13	H33	1.090625
C13	H34	1.090491
C13	C14	1.543261
C14	H36	1.090662
C14	H35	1.090830
C15	C17	1.472164
C16	C17	1.449183
C17	C18	1.390914
C18	C19	1.479936
C19	C21	1.385401
C19	C20	1.397548
C20	C22	1.510088
C21	C23	1.382950
C21	H37	1.081439
C22	H39	1.093302
C22	H38	1.097130
C23	H40	1.079742
C23	C24	1.383762
C24	C25	1.508926
C26	C27	1.515434
C26	H41	1.098320
C26	H42	1.096908
C27	H43	1.100034
C27	H44	1.100986
C28	H45	1.097589
C28	H47	1.089105
C28	H46	1.098657

Total SCF energy

	Value	Units
Total Energy	-1466.63387097	Eh
Nuclear Repulsion	2868.37043956	Eh
Electronic Energy	-4335.00431053	Eh
One Electron Energy	-7714.58510877	Eh
Two Electron Energy	3379.58079824	Eh
Potential Energy	-2927.54197145	Eh
Kinetic Energy	1460.90810048	Eh
Virial Ratio	2.00391932
Dispersion correction	-0.028765734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.22065	49.92517	-2.29548
y	-20.31637	20.35800	0.04163
z	-18.55205	18.29087	-0.26119
μ [Debye]			5.87324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63387097	Eh
Final Single Point Energy	-1466.66263671
Nuclear Repulsion	2868.37043956	Eh
Dispersion correction	-0.028765734	Eh

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