bicyclopyrone_CONF782_gas

Title:	bicyclopyrone_CONF782_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377172
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_CONF782_gas
F	-4.552162	-1.886700	1.357601
F	-5.248181	-0.963948	-0.456248
F	-4.768087	-3.062828	-0.433026
O	0.875892	-0.880378	1.566419
O	3.507541	0.242094	-2.167468
O	1.119706	-0.164840	-2.533245
O	0.093507	1.903037	-0.391029
O	-0.640507	4.281953	1.261632
N	-2.560832	-0.357450	0.091604
C	3.237765	-0.670302	1.801446
C	4.521965	-0.004326	-0.043654
C	4.130914	0.481433	1.347824
C	4.053191	-1.920799	1.394977
C	4.949068	-1.464854	0.224281
C	1.932281	-0.632073	1.026854
C	3.304675	-0.014349	-0.912371
C	2.054342	-0.317238	-0.399370
C	0.934530	-0.342264	-1.324846
C	-0.444398	-0.746748	-0.914862
C	-1.331123	0.039082	-0.170789
C	-0.906945	-1.958447	-1.398020
C	-0.967417	1.389920	0.369087
C	-2.193648	-2.381018	-1.101279
C	-2.976428	-1.533960	-0.343061
C	-4.396798	-1.865251	0.034686
C	0.940410	2.823011	0.236418
C	0.380096	4.227884	0.307068
C	-1.283455	5.522950	1.314297
H	3.001123	-0.657201	2.865091
H	5.305516	0.581001	-0.526166
H	3.628238	1.450618	1.345162
H	5.013827	0.568072	1.985138
H	4.658208	-2.251889	2.239419
H	3.409030	-2.759030	1.128707
H	4.855421	-2.095599	-0.659639
H	6.002451	-1.476546	0.507632
H	-0.262394	-2.583432	-2.002446
H	-1.852064	2.031348	0.333057
H	-0.691488	1.282693	1.426158
H	-2.559603	-3.329466	-1.465236
H	1.856694	2.850993	-0.360273
H	1.215006	2.487328	1.247124
H	1.199904	4.918025	0.565219
H	0.016636	4.523345	-0.688630
H	-0.595401	6.335844	1.580271
H	-1.758869	5.784711	0.360520
H	-2.057147	5.466304	2.078503
H	2.603052	0.141539	-2.620022

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	1.332179
F2	C25	1.333498
F3	C25	1.338208
O4	C15	1.211917
O5	C16	1.296991
O5	H48	1.016374
O6	C18	1.235313
O7	C22	1.402364
O7	C26	1.399031
O8	C28	1.398653
O8	C27	1.398480
N9	C20	1.318435
N9	C24	1.321298
C10	C15	1.518467
C10	H29	1.089730
C10	C13	1.547217
C10	C12	1.526428
C11	C16	1.495515
C11	H30	1.090586
C11	C12	1.524826
C11	C14	1.545105
C12	H31	1.091792
C12	H32	1.092342
C13	H34	1.090172
C13	H33	1.090297
C13	C14	1.543052
C14	H35	1.089919
C14	H36	1.090890
C15	C17	1.465652
C16	C17	1.385007
C17	C18	1.452966
C18	C19	1.494368
C19	C20	1.399091
C19	C21	1.384054
C20	C22	1.499504
C21	H37	1.082305
C21	C23	1.386444
C22	H39	1.097740
C22	H38	1.093311
C23	H40	1.079788
C23	C24	1.380270
C24	C25	1.506618
C26	H42	1.099824
C26	H41	1.093800
C26	C27	1.514137
C27	H44	1.100370
C27	H43	1.102280
C28	H47	1.088953
C28	H45	1.097705
C28	H46	1.097373

Total SCF energy

	Value	Units
Total Energy	-1466.63421696	Eh
Nuclear Repulsion	2833.42584436	Eh
Electronic Energy	-4300.06006133	Eh
One Electron Energy	-7645.47566126	Eh
Two Electron Energy	3345.41559993	Eh
Potential Energy	-2927.55813520	Eh
Kinetic Energy	1460.92391824	Eh
Virial Ratio	2.00390869
Dispersion correction	-0.026597552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.85402	-42.09153	2.76249
y	27.39453	-26.67249	0.72203
z	8.26399	-8.11675	0.14725
μ [Debye]			7.26722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63421696	Eh
Final Single Point Energy	-1466.66081451
Nuclear Repulsion	2833.42584436	Eh
Dispersion correction	-0.026597552	Eh

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