bicyclopyrone_CONF812_gas

Title:	bicyclopyrone_CONF812_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377170
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_CONF812_gas
F	-4.820811	-2.237809	1.320188
F	-5.526444	-1.639158	-0.622088
F	-4.672810	-3.595400	-0.344971
O	0.713087	-1.027346	1.453975
O	2.899447	1.037411	-2.161021
O	0.517949	0.520592	-2.408322
O	-0.525294	1.978906	0.227893
O	2.128633	4.190413	1.083441
N	-2.891669	-0.639392	0.316263
C	3.053213	-0.595265	1.579100
C	4.119797	0.474904	-0.212079
C	3.818428	0.688413	1.267817
C	3.928073	-1.684403	0.915430
C	4.663280	-0.971651	-0.239042
C	1.691930	-0.564842	0.908294
C	2.834103	0.522585	-0.972229
C	1.659751	0.019042	-0.435259
C	0.466426	0.069000	-1.259450
C	-0.825410	-0.567963	-0.856874
C	-1.733278	-0.055899	0.074244
C	-1.188221	-1.714117	-1.544899
C	-1.462840	1.174950	0.885471
C	-2.392769	-2.339923	-1.268025
C	-3.206911	-1.753099	-0.318722
C	-4.565660	-2.312002	0.019007
C	0.265131	2.757975	1.085274
C	1.155467	3.644297	0.236222
C	2.983502	5.086326	0.434799
H	2.902218	-0.777052	2.642963
H	4.818230	1.194244	-0.640914
H	3.262193	1.606139	1.469336
H	4.747222	0.734296	1.841181
H	4.639126	-2.072657	1.645105
H	3.336677	-2.535404	0.576967
H	4.515029	-1.455175	-1.204682
H	5.739611	-0.946387	-0.064364
H	-0.526048	-2.130470	-2.292845
H	-2.406670	1.707345	1.050363
H	-1.097330	0.851246	1.869098
H	-2.677454	-3.242763	-1.787948
H	0.886052	2.120520	1.730347
H	-0.354430	3.376444	1.748417
H	1.613152	3.054127	-0.570182
H	0.556999	4.429320	-0.248583
H	3.704888	5.449211	1.165655
H	3.533611	4.613304	-0.389008
H	2.445769	5.950256	0.024709
H	1.963865	0.958928	-2.549747

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	1.328036
F2	C25	1.336723
F3	C25	1.338309
O4	C15	1.212358
O5	C16	1.297128
O5	H48	1.016160
O6	C18	1.235515
O7	C22	1.399195
O7	C26	1.402434
O8	C28	1.397926
O8	C27	1.401098
N9	C20	1.319434
N9	C24	1.320200
C10	C13	1.546628
C10	C15	1.517893
C10	H29	1.089794
C10	C12	1.526526
C11	C16	1.494360
C11	C14	1.545517
C11	H30	1.090485
C11	C12	1.525287
C12	H32	1.092479
C12	H31	1.091892
C13	H34	1.090188
C13	H33	1.090304
C13	C14	1.543162
C14	H35	1.090062
C14	H36	1.090706
C15	C17	1.465295
C16	C17	1.386000
C17	C18	1.451141
C18	C19	1.495537
C19	C20	1.397646
C19	C21	1.385164
C20	C22	1.498738
C21	H37	1.082241
C21	C23	1.385362
C22	H38	1.096106
C22	H39	1.098137
C23	H40	1.080040
C23	C24	1.381436
C24	C25	1.507525
C26	H42	1.098234
C26	H41	1.099096
C26	C27	1.516296
C27	H43	1.099119
C27	H44	1.099755
C28	H45	1.089144
C28	H46	1.097738
C28	H47	1.097135

Total SCF energy

	Value	Units
Total Energy	-1466.63466012	Eh
Nuclear Repulsion	2859.67887487	Eh
Electronic Energy	-4326.31353499	Eh
One Electron Energy	-7697.46738615	Eh
Two Electron Energy	3371.15385116	Eh
Potential Energy	-2927.55091624	Eh
Kinetic Energy	1460.91625612	Eh
Virial Ratio	2.00391426
Dispersion correction	-0.028274703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.37203	-50.59502	2.77701
y	28.41291	-27.85595	0.55697
z	5.61633	-5.79692	-0.18060
μ [Debye]			7.21380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63466012	Eh
Final Single Point Energy	-1466.66293482
Nuclear Repulsion	2859.67887487	Eh
Dispersion correction	-0.028274703	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License