bicyclopyrone_CONF1040_gas

Title:	bicyclopyrone_CONF1040_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377253
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_CONF1040_gas
F	4.794156	2.904398	-0.935113
F	4.460287	2.589548	1.169355
F	5.319121	1.024527	-0.028613
O	-1.082438	1.972776	0.946642
O	-3.118098	-1.453315	-1.543130
O	-0.718409	-1.158921	-1.786499
O	-0.082777	-1.595372	1.337016
O	0.157275	-4.978717	0.219776
N	2.510011	0.740866	0.658119
C	-3.440424	1.646059	1.091282
C	-4.457288	-0.111337	-0.102737
C	-4.207184	0.346997	1.331566
C	-4.252424	2.328756	-0.032346
C	-4.950868	1.180501	-0.789840
C	-2.044851	1.325729	0.593445
C	-3.152096	-0.524102	-0.723449
C	-1.961769	0.207719	-0.353480
C	-0.760144	-0.211135	-0.904846
C	0.567566	0.399990	-0.661692
C	1.308192	0.218815	0.511618
C	1.145966	1.118009	-1.693774
C	0.781047	-0.555795	1.691747
C	2.400654	1.682084	-1.523465
C	3.034263	1.464546	-0.316104
C	4.412220	2.003735	-0.022497
C	0.570622	-2.760208	0.886130
C	-0.489572	-3.818654	0.656965
C	-0.725201	-6.022765	-0.066138
H	-3.347537	2.277036	1.974999
H	-5.166146	-0.933772	-0.200776
H	-3.654799	-0.379806	1.930913
H	-5.153750	0.543583	1.840112
H	-4.985752	3.003533	0.410162
H	-3.623367	2.939492	-0.680727
H	-4.745385	1.186876	-1.860632
H	-6.034401	1.244062	-0.682336
H	0.613973	1.257043	-2.625852
H	1.638869	-0.909759	2.276384
H	0.218325	0.132231	2.327990
H	2.855747	2.259663	-2.314258
H	1.292950	-3.113345	1.634243
H	1.125294	-2.582378	-0.044305
H	-1.044047	-3.994271	1.591291
H	-1.220136	-3.462455	-0.084422
H	-0.137615	-6.875405	-0.404000
H	-1.304746	-6.331976	0.813709
H	-1.437596	-5.759166	-0.858631
H	-1.683998	-1.489686	-1.896879

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	1.337885
F2	C25	1.328909
F3	C25	1.334674
O4	C15	1.212294
O5	C16	1.239544
O6	H48	1.026621
O6	C18	1.295126
O7	C26	1.409635
O7	C22	1.397407
O8	C28	1.396620
O8	C27	1.398317
N9	C20	1.318472
N9	C24	1.321992
C10	C12	1.527488
C10	H29	1.089824
C10	C15	1.515941
C10	C13	1.545302
C11	C12	1.526384
C11	H30	1.090179
C11	C16	1.503058
C11	C14	1.544208
C12	H32	1.092361
C12	H31	1.092057
C13	H33	1.090370
C13	H34	1.090463
C13	C14	1.542761
C14	H35	1.090348
C14	H36	1.090707
C15	C17	1.467486
C16	C17	1.445447
C17	C18	1.386847
C18	C19	1.481692
C19	C20	1.399288
C19	C21	1.383940
C20	C22	1.506853
C21	C23	1.386156
C21	H37	1.082181
C22	H38	1.096791
C22	H39	1.093088
C23	H40	1.079843
C23	C24	1.380762
C24	C25	1.508541
C26	H41	1.098242
C26	H42	1.097722
C26	C27	1.515532
C27	H44	1.100116
C27	H43	1.100568
C28	H45	1.089221
C28	H46	1.098005
C28	H47	1.097741

Total SCF energy

	Value	Units
Total Energy	-1466.63442156	Eh
Nuclear Repulsion	2828.50200660	Eh
Electronic Energy	-4295.13642817	Eh
One Electron Energy	-7635.05135319	Eh
Two Electron Energy	3339.91492502	Eh
Potential Energy	-2927.54685781	Eh
Kinetic Energy	1460.91243624	Eh
Virial Ratio	2.00391672
Dispersion correction	-0.026335438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.28695	45.00004	-2.28690
y	-25.69939	25.47108	-0.22831
z	2.83606	-3.23391	-0.39785
μ [Debye]			5.92863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63442156	Eh
Final Single Point Energy	-1466.660757
Nuclear Repulsion	2828.5020066	Eh
Dispersion correction	-0.026335438	Eh

Report data

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