bicyclopyrone_CONF7_gas

Title:	bicyclopyrone_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377178
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_CONF7_gas
F	4.967600	0.115796	-0.587263
F	4.992783	1.840966	0.701299
F	5.135511	-0.133439	1.543177
O	-1.037959	1.773069	-1.045127
O	-3.597547	-0.599054	2.118105
O	-1.193000	-0.750515	2.325671
O	-0.540988	-2.385699	0.036719
O	1.226763	-1.422737	-2.176096
N	2.540633	-0.698501	0.602635
C	-3.391966	1.607720	-1.303626
C	-4.683168	0.484503	0.308368
C	-4.485806	1.879181	-0.274848
C	-3.887255	0.322724	-2.002095
C	-4.745755	-0.409471	-0.951188
C	-2.077358	1.331201	-0.600366
C	-3.467310	0.092847	1.100049
C	-2.166309	0.494512	0.602988
C	-1.054988	-0.019399	1.270363
C	0.368251	0.206422	0.933273
C	1.235270	-0.871478	0.707788
C	0.908575	1.478992	1.011527
C	0.742660	-2.293793	0.597269
C	2.276077	1.651656	0.889843
C	3.044610	0.518031	0.700329
C	4.547231	0.584787	0.588609
C	-0.612647	-2.673304	-1.338021
C	-0.161432	-1.558005	-2.256093
C	1.709813	-0.225500	-2.722448
H	-3.230658	2.425520	-2.005647
H	-5.562676	0.376611	0.942917
H	-4.209752	2.628965	0.469583
H	-5.400205	2.222867	-0.763796
H	-4.485003	0.592949	-2.873214
H	-3.063037	-0.288883	-2.372360
H	-4.401102	-1.425050	-0.753213
H	-5.782568	-0.491169	-1.279198
H	0.272471	2.333871	1.190105
H	1.488815	-2.868008	0.041339
H	0.688474	-2.720538	1.603602
H	2.712850	2.636740	0.952349
H	-1.666351	-2.880656	-1.541771
H	-0.051729	-3.587578	-1.575074
H	-0.481880	-1.802808	-3.282166
H	-0.667328	-0.624248	-1.980583
H	1.246367	0.651174	-2.256006
H	2.783024	-0.192117	-2.542867
H	1.536661	-0.166437	-3.804747
H	-2.202389	-0.862987	2.478551

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	1.333918
F2	C25	1.337610
F3	C25	1.331586
O4	C15	1.213841
O5	C16	1.237791
O6	H48	1.027078
O6	C18	1.291221
O7	C22	1.403715
O7	C26	1.406329
O8	C28	1.401861
O8	C27	1.397062
N9	C20	1.320966
N9	C24	1.320412
C10	C13	1.544145
C10	C15	1.516322
C10	H29	1.089794
C10	C12	1.525962
C11	C12	1.524539
C11	H30	1.089875
C11	C16	1.502819
C11	C14	1.545829
C12	H31	1.092044
C12	H32	1.092390
C13	H33	1.090492
C13	C14	1.541926
C13	H34	1.091098
C14	H35	1.090587
C14	H36	1.090526
C15	C17	1.468340
C16	C17	1.449485
C17	C18	1.394463
C18	C19	1.479944
C19	C21	1.384741
C19	C20	1.401583
C20	C22	1.509258
C21	C23	1.383720
C21	H37	1.080433
C22	H39	1.094419
C22	H38	1.093402
C23	H40	1.079383
C23	C24	1.382629
C24	C25	1.508247
C26	H41	1.093070
C26	H42	1.098508
C26	C27	1.513388
C27	H43	1.102471
C27	H44	1.097150
C28	H47	1.097653
C28	H46	1.088644
C28	H45	1.095859

Total SCF energy

	Value	Units
Total Energy	-1466.63239647	Eh
Nuclear Repulsion	2938.55022988	Eh
Electronic Energy	-4405.18262636	Eh
One Electron Energy	-7855.38461638	Eh
Two Electron Energy	3450.20199003	Eh
Potential Energy	-2927.55525992	Eh
Kinetic Energy	1460.92286345	Eh
Virial Ratio	2.00390817
Dispersion correction	-0.030818747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.38037	41.23103	-2.14934
y	-5.44967	6.04441	0.59473
z	-19.97802	19.19229	-0.78573
μ [Debye]			6.01002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63239647	Eh
Final Single Point Energy	-1466.66321522
Nuclear Repulsion	2938.55022988	Eh
Dispersion correction	-0.030818747	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License