bicyclopyrone_CONF894_gas

Title:	bicyclopyrone_CONF894_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377163
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_CONF894_gas
F	-4.863329	-2.119989	-1.127727
F	-4.726290	-3.251853	0.700137
F	-5.580276	-1.279093	0.717374
O	0.724321	-1.591078	-0.986213
O	2.938280	1.382825	1.904663
O	0.457321	1.339272	1.943075
O	-0.166430	1.693866	-1.064080
O	1.904601	3.510898	-0.241776
N	-2.934460	-0.398444	-0.312759
C	3.104493	-1.590497	-0.898031
C	4.195607	-0.110940	0.558723
C	4.047528	-1.608215	0.300965
C	3.732126	-0.511852	-1.809599
C	4.483323	0.439252	-0.855869
C	1.719789	-1.137677	-0.467505
C	2.881465	0.417492	1.039243
C	1.690016	-0.099582	0.567529
C	0.456424	0.434717	1.108593
C	-0.847358	-0.235320	0.810141
C	-1.765687	0.194529	-0.146041
C	-1.199130	-1.315249	1.601862
C	-1.522265	1.367262	-1.050017
C	-2.419900	-1.940599	1.421009
C	-3.252455	-1.434669	0.439760
C	-4.614067	-2.026029	0.174098
C	0.099133	2.921981	-1.681743
C	1.563055	3.268594	-1.575149
C	3.128633	4.169378	-0.092946
H	3.006349	-2.551585	-1.402300
H	4.974223	0.151410	1.276030
H	3.657146	-2.159014	1.158404
H	5.011756	-2.046555	0.033433
H	4.422542	-0.982599	-2.510193
H	2.979991	0.001015	-2.410403
H	4.175653	1.478616	-0.964321
H	5.558926	0.408904	-1.035188
H	-0.513806	-1.679408	2.356694
H	-1.892884	1.117154	-2.052665
H	-2.130036	2.211994	-0.690700
H	-2.698678	-2.790121	2.026573
H	-0.496265	3.726691	-1.227382
H	-0.166780	2.886962	-2.748537
H	2.175321	2.462803	-2.008894
H	1.730248	4.161227	-2.197668
H	3.304929	4.313452	0.971397
H	3.971699	3.596894	-0.501031
H	3.129814	5.152483	-0.582131
H	1.982853	1.647967	2.095601

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	1.328800
F2	C25	1.338639
F3	C25	1.336646
O4	C15	1.210614
O5	C16	1.297709
O5	H48	1.009752
O6	C18	1.230683
O7	C22	1.394689
O7	C26	1.400106
O8	C28	1.397856
O8	C27	1.397587
N9	C24	1.319533
N9	C20	1.321152
C10	C15	1.519146
C10	C12	1.525523
C10	C13	1.545430
C10	H29	1.089775
C11	C16	1.495697
C11	H30	1.090688
C11	C12	1.526499
C11	C14	1.544850
C12	H31	1.091320
C12	H32	1.092452
C13	H33	1.090463
C13	H34	1.090736
C13	C14	1.542238
C14	H35	1.089358
C14	H36	1.090870
C15	C17	1.466227
C16	C17	1.381821
C17	C18	1.449129
C18	C19	1.495951
C19	C21	1.384490
C19	C20	1.393694
C20	C22	1.500576
C21	H37	1.082614
C21	C23	1.383492
C22	H39	1.100939
C22	H38	1.097823
C23	H40	1.079867
C23	C24	1.382737
C24	C25	1.508068
C26	H42	1.099993
C26	C27	1.508168
C26	H41	1.099318
C27	H44	1.101035
C27	H43	1.101047
C28	H46	1.097739
C28	H45	1.088423
C28	H47	1.098089

Total SCF energy

	Value	Units
Total Energy	-1466.63241920	Eh
Nuclear Repulsion	2885.99628072	Eh
Electronic Energy	-4352.62869992	Eh
One Electron Energy	-7750.81577748	Eh
Two Electron Energy	3398.18707757	Eh
Potential Energy	-2927.55490163	Eh
Kinetic Energy	1460.92248243	Eh
Virial Ratio	2.00390845
Dispersion correction	-0.028567289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.98728	-51.12364	2.86364
y	25.84989	-25.07714	0.77275
z	-10.37272	10.11113	-0.26159
μ [Debye]			7.56841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6324192	Eh
Final Single Point Energy	-1466.66098649
Nuclear Repulsion	2885.99628072	Eh
Dispersion correction	-0.028567289	Eh

Report data

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