bicyclopyrone_CONF1059_gas

Title:	bicyclopyrone_CONF1059_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377251
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_CONF1059_gas
F	5.494134	1.252391	0.990401
F	5.061348	1.750022	-1.057933
F	4.758842	3.212775	0.492933
O	-0.921767	1.783956	-1.012135
O	-2.889038	-1.345422	1.895554
O	-0.458828	-1.276394	1.798895
O	0.336335	-1.830259	-1.040355
O	-2.265711	-3.051716	-0.736676
N	3.007501	0.216445	-0.112093
C	-3.292718	1.610817	-0.886544
C	-4.289070	0.080500	0.599561
C	-4.198420	1.582604	0.342078
C	-3.874999	0.490045	-1.777893
C	-4.581227	-0.480027	-0.808835
C	-1.874551	1.250406	-0.489105
C	-2.952541	-0.424178	1.069050
C	-1.762681	0.198273	0.532236
C	-0.539681	-0.285406	0.970725
C	0.769654	0.341187	0.676577
C	1.809593	-0.324278	0.025124
C	1.023794	1.605523	1.182458
C	1.644322	-1.690260	-0.575161
C	2.279755	2.166059	1.041235
C	3.238479	1.417442	0.383633
C	4.649518	1.913619	0.195471
C	0.051370	-3.107342	-1.535075
C	-1.427494	-3.203241	-1.845748
C	-2.262790	-4.128072	0.159925
H	-3.265608	2.573646	-1.396649
H	-5.046171	-0.210360	1.328313
H	-3.805038	2.150284	1.188217
H	-5.185189	1.987125	0.105170
H	-4.582439	0.918608	-2.488519
H	-3.100832	-0.000747	-2.369182
H	-4.248672	-1.509960	-0.923023
H	-5.660568	-0.469615	-0.968097
H	0.240884	2.151406	1.691619
H	2.385011	-1.802154	-1.376832
H	1.877917	-2.451885	0.185364
H	2.489437	3.151821	1.428497
H	0.353824	-3.883801	-0.816549
H	0.610209	-3.307815	-2.461541
H	-1.695946	-2.410734	-2.548149
H	-1.604501	-4.163678	-2.353566
H	-3.047874	-3.945815	0.890841
H	-2.469332	-5.081688	-0.343374
H	-1.317036	-4.231162	0.703748
H	-1.426896	-1.552314	2.000119

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	1.335108
F2	C25	1.329432
F3	C25	1.337252
O4	C15	1.210799
O5	C16	1.239287
O6	H48	1.026537
O6	C18	1.294009
O7	C22	1.395290
O7	C26	1.398890
O8	C28	1.400873
O8	C27	1.398431
N9	C24	1.319655
N9	C20	1.321436
C10	C15	1.516262
C10	H29	1.089946
C10	C13	1.545860
C10	C12	1.526632
C11	H30	1.090358
C11	C12	1.526706
C11	C16	1.503805
C11	C14	1.543738
C12	H31	1.092228
C12	H32	1.092463
C13	H33	1.090471
C13	H34	1.090795
C13	C14	1.542359
C14	H36	1.091077
C14	H35	1.088299
C15	C17	1.470590
C16	C17	1.446161
C17	C18	1.386343
C18	C19	1.481047
C19	C21	1.385297
C19	C20	1.395961
C20	C22	1.501187
C21	C23	1.382600
C21	H37	1.081749
C22	H39	1.101380
C22	H38	1.097186
C23	H40	1.079660
C23	C24	1.382758
C24	C25	1.507524
C26	H41	1.100294
C26	H42	1.100377
C26	C27	1.514184
C27	H43	1.092475
C27	H44	1.100750
C28	H46	1.097886
C28	H45	1.088032
C28	H47	1.095820

Total SCF energy

	Value	Units
Total Energy	-1466.63393648	Eh
Nuclear Repulsion	2886.94969236	Eh
Electronic Energy	-4353.58362884	Eh
One Electron Energy	-7752.58001413	Eh
Two Electron Energy	3398.99638529	Eh
Potential Energy	-2927.56439646	Eh
Kinetic Energy	1460.93045998	Eh
Virial Ratio	2.00390400
Dispersion correction	-0.028745102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.69818	48.79656	-1.90163
y	-26.38356	25.50150	-0.88206
z	-8.51927	8.50266	-0.01661
μ [Debye]			5.32837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63393648	Eh
Final Single Point Energy	-1466.66268158
Nuclear Repulsion	2886.94969236	Eh
Dispersion correction	-0.028745102	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License