bicyclopyrone_CONF591_gas

Title:	bicyclopyrone_CONF591_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377191
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_CONF591_gas
F	-4.447988	-2.887900	1.015260
F	-5.433078	-1.046145	0.504846
F	-5.177925	-2.577690	-0.987004
O	0.940692	-1.801542	0.854455
O	2.908838	1.525413	-1.815997
O	0.481171	1.160325	-2.025621
O	0.041065	1.505495	1.396454
O	1.652931	3.425585	0.111167
N	-2.675471	-0.702787	0.653869
C	3.247258	-1.278112	1.133386
C	4.209274	0.388917	-0.199951
C	3.939979	0.074455	1.268821
C	4.150151	-2.032126	0.130393
C	4.807949	-0.933443	-0.729655
C	1.866402	-1.087282	0.531744
C	2.895624	0.647983	-0.863685
C	1.753808	-0.038306	-0.481926
C	0.504936	0.337304	-1.102268
C	-0.809909	-0.286929	-0.757719
C	-1.482444	-0.169756	0.464552
C	-1.462340	-0.945809	-1.788260
C	-0.927815	0.539963	1.673833
C	-2.703171	-1.524656	-1.575263
C	-3.259296	-1.376992	-0.320222
C	-4.591325	-1.975351	0.054184
C	-0.468801	2.733542	0.939560
C	0.623573	3.771883	0.990260
C	2.681857	4.370350	0.075572
H	3.133293	-1.819041	2.072745
H	4.867560	1.242167	-0.368013
H	3.325013	0.830450	1.760305
H	4.877788	-0.017622	1.821421
H	4.904967	-2.599256	0.676223
H	3.589231	-2.754382	-0.463153
H	4.638855	-1.067825	-1.798086
H	5.888785	-0.915548	-0.583850
H	-0.993806	-1.023424	-2.760497
H	-1.776535	0.957703	2.231177
H	-0.461772	-0.208898	2.318442
H	-3.206787	-2.057268	-2.368223
H	-1.293345	3.076313	1.581101
H	-0.865868	2.657595	-0.081230
H	0.181279	4.743875	0.722135
H	0.995920	3.865036	2.021811
H	3.168166	4.493960	1.052321
H	3.426864	4.025219	-0.639426
H	2.327718	5.358458	-0.246884
H	1.952275	1.609507	-2.132040

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	1.333026
F2	C25	1.332317
F3	C25	1.338277
O4	C15	1.212950
O5	H48	1.010924
O5	C16	1.294973
O6	C18	1.237137
O7	C26	1.405992
O7	C22	1.395679
O8	C28	1.397332
O8	C27	1.397249
N9	C24	1.320703
N9	C20	1.320332
C10	C12	1.525661
C10	C13	1.545881
C10	C15	1.518273
C10	H29	1.089948
C11	C12	1.526007
C11	H30	1.090697
C11	C16	1.494434
C11	C14	1.545197
C12	H31	1.091452
C12	H32	1.092397
C13	H33	1.090557
C13	H34	1.090221
C13	C14	1.542558
C14	H35	1.090044
C14	H36	1.090773
C15	C17	1.463064
C16	C17	1.385813
C17	C18	1.444157
C18	C19	1.495727
C19	C21	1.386291
C19	C20	1.399993
C20	C22	1.507871
C21	H37	1.082032
C21	C23	1.385674
C22	H39	1.092479
C22	H38	1.097937
C23	C24	1.380655
C23	H40	1.079857
C24	C25	1.507486
C26	C27	1.507980
C26	H41	1.099518
C26	H42	1.097926
C27	H44	1.100644
C27	H43	1.101037
C28	H47	1.098066
C28	H45	1.098096
C28	H46	1.088748

Total SCF energy

	Value	Units
Total Energy	-1466.63605579	Eh
Nuclear Repulsion	2891.28628944	Eh
Electronic Energy	-4357.92234522	Eh
One Electron Energy	-7761.51922664	Eh
Two Electron Energy	3403.59688141	Eh
Potential Energy	-2927.55299483	Eh
Kinetic Energy	1460.91693905	Eh
Virial Ratio	2.00391474
Dispersion correction	-0.028437271	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.64975	-48.33763	2.31212
y	25.46683	-24.31080	1.15603
z	4.25631	-4.42326	-0.16695
μ [Debye]			6.58428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63605579	Eh
Final Single Point Energy	-1466.66449306
Nuclear Repulsion	2891.28628944	Eh
Dispersion correction	-0.028437271	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License