bicyclopyrone_CONF520_gas

Title:	bicyclopyrone_CONF520_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377199
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_CONF520_gas
F	-4.986775	-0.076426	-0.532454
F	-5.005928	-1.830681	0.715544
F	-5.131691	0.123293	1.604921
O	1.022364	-1.657038	-1.137345
O	3.645454	0.520240	2.111246
O	1.234748	0.662104	2.354754
O	0.538605	2.364318	0.057373
O	-1.291638	1.513611	-2.130702
N	-2.542700	0.700561	0.648320
C	3.386004	-1.557343	-1.383195
C	4.686277	-0.576833	0.300540
C	4.457464	-1.929560	-0.362836
C	3.931565	-0.246075	-1.996772
C	4.841011	0.367499	-0.912797
C	2.075654	-1.279380	-0.668914
C	3.451975	-0.181593	1.044547
C	2.183689	-0.510320	0.575286
C	1.053417	0.009476	1.319427
C	-0.371155	-0.219678	0.946481
C	-1.236151	0.863560	0.749737
C	-0.914074	-1.491315	0.993771
C	-0.725286	2.280345	0.667833
C	-2.284250	-1.656533	0.879613
C	-3.050946	-0.516504	0.724662
C	-4.554451	-0.574221	0.627560
C	0.563891	2.738949	-1.296999
C	0.088137	1.678633	-2.266177
C	-1.786215	0.355514	-2.744863
H	3.204128	-2.323886	-2.135942
H	5.541814	-0.538786	0.975442
H	4.146978	-2.709745	0.334474
H	5.369252	-2.270474	-0.858170
H	4.500678	-0.473433	-2.898389
H	3.129796	0.428879	-2.299614
H	4.586267	1.399718	-0.672166
H	5.885417	0.366448	-1.227346
H	-0.280064	-2.354608	1.140621
H	-1.479898	2.886963	0.160025
H	-0.621008	2.671287	1.684459
H	-2.724246	-2.641464	0.920601
H	1.608949	2.966241	-1.523767
H	-0.009248	3.662115	-1.457820
H	0.356035	1.998325	-3.286917
H	0.622409	0.738385	-2.078321
H	-2.850403	0.295359	-2.523092
H	-1.659468	0.380542	-3.835203
H	-1.295599	-0.548399	-2.366141
H	2.715333	0.751689	2.464921

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	1.334292
F2	C25	1.338008
F3	C25	1.332279
O4	C15	1.213043
O5	H48	1.021655
O5	C16	1.291453
O6	C18	1.237217
O7	C26	1.405458
O7	C22	1.406106
O8	C28	1.401067
O8	C27	1.396197
N9	C20	1.320577
N9	C24	1.321132
C10	C13	1.547106
C10	C15	1.518051
C10	H29	1.089631
C10	C12	1.525682
C11	C12	1.523907
C11	H30	1.090360
C11	C16	1.494410
C11	C14	1.545281
C12	H31	1.091481
C12	H32	1.092216
C13	H34	1.090921
C13	C14	1.542260
C13	H33	1.090181
C14	H35	1.090080
C14	H36	1.090746
C15	C17	1.466683
C16	C17	1.391696
C17	C18	1.449637
C18	C19	1.490304
C19	C21	1.383495
C19	C20	1.400118
C20	C22	1.508301
C21	C23	1.384815
C21	H37	1.081114
C22	H39	1.094184
C22	H38	1.093295
C23	H40	1.079521
C23	C24	1.382570
C24	C25	1.507742
C26	H41	1.093266
C26	H42	1.098448
C26	C27	1.513247
C27	H43	1.102671
C27	H44	1.097635
C28	H46	1.097967
C28	H45	1.088714
C28	H47	1.095990

Total SCF energy

	Value	Units
Total Energy	-1466.63327574	Eh
Nuclear Repulsion	2929.34463210	Eh
Electronic Energy	-4395.97790784	Eh
One Electron Energy	-7837.30569826	Eh
Two Electron Energy	3441.32779043	Eh
Potential Energy	-2927.55346160	Eh
Kinetic Energy	1460.92018587	Eh
Virial Ratio	2.00391061
Dispersion correction	-0.030323004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.71949	-40.99712	2.72237
y	5.87225	-6.48329	-0.61104
z	-20.30767	19.48990	-0.81777
μ [Debye]			7.39022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63327574	Eh
Final Single Point Energy	-1466.66359874
Nuclear Repulsion	2929.3446321	Eh
Dispersion correction	-0.030323004	Eh

Report data

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