bicyclopyrone_CONF1411_gas

Title:	bicyclopyrone_CONF1411_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377244
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_CONF1411_gas
F	-4.741767	-2.087225	-0.881550
F	-4.285065	-1.838576	1.209655
F	-5.083420	-0.191980	0.079917
O	3.696449	1.220438	-1.571682
O	1.011008	-2.170715	0.276141
O	1.255708	1.409729	-1.840323
O	0.828954	1.523921	1.355110
O	-1.795778	2.823390	0.675830
N	-2.132320	-0.341187	0.675587
C	4.698482	-0.542322	-0.352464
C	3.362541	-2.188109	0.653645
C	4.472563	-2.050809	-0.384658
C	4.791032	-0.252436	1.162591
C	3.858002	-1.293485	1.814562
C	3.482254	0.137836	-0.891474
C	2.072982	-1.616002	0.098300
C	2.210958	-0.351342	-0.636217
C	1.084473	0.424317	-1.111455
C	-0.320600	0.024719	-0.813606
C	-0.898513	0.069628	0.459582
C	-1.110740	-0.383166	-1.873754
C	-0.150569	0.566728	1.667639
C	-2.407484	-0.812214	-1.640924
C	-2.854223	-0.792863	-0.333501
C	-4.248008	-1.237504	0.027825
C	0.445999	2.874648	1.474432
C	-0.532261	3.373566	0.431499
C	-2.684448	2.960074	-0.395928
H	5.577575	-0.204157	-0.901834
H	3.172973	-3.214310	0.967055
H	4.198937	-2.430006	-1.370980
H	5.374665	-2.577062	-0.064802
H	5.823932	-0.391742	1.484242
H	4.518255	0.773752	1.407848
H	3.032307	-0.827326	2.353566
H	4.399513	-1.901765	2.539369
H	-0.708928	-0.395445	-2.878658
H	-0.881240	0.934366	2.394515
H	0.359821	-0.284503	2.129508
H	-3.030672	-1.153826	-2.454412
H	1.367996	3.452632	1.380906
H	0.037811	3.071941	2.475113
H	-0.560864	4.473522	0.491277
H	-0.170305	3.120329	-0.573401
H	-3.607265	2.446642	-0.130192
H	-2.919489	4.010969	-0.609666
H	-2.289364	2.509007	-1.315127
H	2.786792	1.559527	-1.854381

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	1.338950
F2	C25	1.326417
F3	C25	1.339308
O4	C15	1.296376
O4	H48	1.011126
O5	C16	1.211248
O6	C18	1.237581
O7	C26	1.409027
O7	C22	1.404763
O8	C27	1.399595
O8	C28	1.398958
N9	C20	1.318221
N9	C24	1.320384
C10	C12	1.525650
C10	C15	1.494108
C10	C13	1.545313
C10	H29	1.090398
C11	C14	1.547114
C11	H30	1.089610
C11	C12	1.526130
C11	C16	1.516139
C12	H32	1.092263
C12	H31	1.091555
C13	H33	1.090756
C13	H34	1.089780
C13	C14	1.542529
C14	H36	1.090222
C14	H35	1.090689
C15	C17	1.385873
C16	C17	1.468985
C17	C18	1.447918
C18	C19	1.490846
C19	C20	1.398931
C19	C21	1.383693
C20	C22	1.505301
C21	H37	1.082329
C21	C23	1.385582
C22	H38	1.094252
C22	H39	1.094721
C23	C24	1.381776
C23	H40	1.080197
C24	C25	1.506950
C26	H41	1.092196
C26	C27	1.514471
C26	H42	1.098592
C27	H43	1.101950
C27	H44	1.097709
C28	H47	1.097488
C28	H46	1.097865
C28	H45	1.088953

Total SCF energy

	Value	Units
Total Energy	-1466.63395349	Eh
Nuclear Repulsion	2929.76348608	Eh
Electronic Energy	-4396.39743957	Eh
One Electron Energy	-7838.34070863	Eh
Two Electron Energy	3441.94326905	Eh
Potential Energy	-2927.56107953	Eh
Kinetic Energy	1460.92712604	Eh
Virial Ratio	2.00390631
Dispersion correction	-0.030125083	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.29737	-36.00013	2.29724
y	16.30060	-15.77254	0.52806
z	4.84904	-5.26491	-0.41587
μ [Debye]			6.08394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63395349	Eh
Final Single Point Energy	-1466.66407858
Nuclear Repulsion	2929.76348608	Eh
Dispersion correction	-0.030125083	Eh

Report data

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