bicyclopyrone_CONF20_gas

Title:	bicyclopyrone_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377208
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_CONF20_gas
F	4.697312	3.094808	0.361795
F	5.443054	1.249367	1.182277
F	5.092319	1.421510	-0.934157
O	-0.880070	1.503441	-1.097059
O	-2.990321	-1.340822	1.985237
O	-0.547602	-1.296263	2.006446
O	0.455237	-2.365871	-0.563876
O	-2.199574	-2.565852	-1.654817
N	3.008036	0.014836	0.131634
C	-3.239644	1.613521	-0.815140
C	-4.309518	0.177193	0.709144
C	-4.102426	1.666418	0.442265
C	-3.957959	0.556817	-1.685181
C	-4.690313	-0.360139	-0.687106
C	-1.848157	1.116236	-0.477355
C	-3.004023	-0.422256	1.156337
C	-1.779731	0.119207	0.601756
C	-0.582496	-0.361380	1.112242
C	0.742886	0.222284	0.812213
C	1.810475	-0.520880	0.301945
C	0.970966	1.546872	1.150675
C	1.702359	-1.979283	-0.077035
C	2.227449	2.095900	0.982660
C	3.212489	1.274846	0.464857
C	4.624298	1.763285	0.261387
C	0.149858	-1.900843	-1.858201
C	-1.023409	-2.685154	-2.408944
C	-2.389769	-3.569058	-0.687825
H	-3.138781	2.569837	-1.328474
H	-5.065871	-0.048745	1.461310
H	-3.636524	2.200108	1.273669
H	-5.058723	2.152295	0.235629
H	-4.663630	1.056037	-2.350042
H	-3.265201	0.002720	-2.317524
H	-4.431962	-1.408292	-0.822302
H	-5.772138	-0.282760	-0.803936
H	0.168182	2.148475	1.555330
H	2.507885	-2.190908	-0.791836
H	1.893745	-2.586971	0.811857
H	2.418082	3.126127	1.243040
H	1.002540	-2.046385	-2.538530
H	-0.073830	-0.827949	-1.853274
H	-1.233668	-2.298786	-3.411365
H	-0.737070	-3.739498	-2.526225
H	-3.392945	-3.447020	-0.279966
H	-2.326204	-4.571767	-1.128893
H	-1.675231	-3.513822	0.135363
H	-1.517799	-1.566376	2.175142

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	1.337298
F2	C25	1.335107
F3	C25	1.328600
O4	C15	1.212911
O5	C16	1.237347
O6	C18	1.294150
O6	H48	1.021128
O7	C22	1.393477
O7	C26	1.408824
O8	C27	1.402250
O8	C28	1.406297
N9	C24	1.319266
N9	C20	1.322932
C10	C15	1.515793
C10	H29	1.090058
C10	C13	1.545824
C10	C12	1.525863
C11	H30	1.090354
C11	C12	1.527057
C11	C14	1.543776
C11	C16	1.504539
C12	H31	1.092301
C12	H32	1.092373
C13	H34	1.089401
C13	H33	1.090519
C13	C14	1.540553
C14	H35	1.087956
C14	H36	1.090863
C15	C17	1.470792
C16	C17	1.449011
C17	C18	1.387419
C18	C19	1.478959
C19	C21	1.386041
C19	C20	1.397288
C20	C22	1.510713
C21	C23	1.381452
C21	H37	1.081727
C22	H39	1.093637
C22	H38	1.097542
C23	H40	1.079586
C23	C24	1.382951
C24	C25	1.507706
C26	C27	1.514931
C26	H41	1.100498
C26	H42	1.095975
C27	H44	1.098811
C27	H43	1.094686
C28	H46	1.097272
C28	H47	1.091446
C28	H45	1.089773

Total SCF energy

	Value	Units
Total Energy	-1466.63343697	Eh
Nuclear Repulsion	2907.31817056	Eh
Electronic Energy	-4373.95160753	Eh
One Electron Energy	-7792.91754730	Eh
Two Electron Energy	3418.96593977	Eh
Potential Energy	-2927.55356011	Eh
Kinetic Energy	1460.92012314	Eh
Virial Ratio	2.00391076
Dispersion correction	-0.030237651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.18477	48.39485	-1.78992
y	-19.82369	19.87840	0.05470
z	-11.29903	11.24294	-0.05609
μ [Debye]			4.55396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63343697	Eh
Final Single Point Energy	-1466.66367462
Nuclear Repulsion	2907.31817056	Eh
Dispersion correction	-0.030237651	Eh

Report data

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