bicyclopyrone_CONF797_gas

Title:	bicyclopyrone_CONF797_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377171
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_CONF797_gas
F	-4.503858	-2.925716	-1.129264
F	-5.010168	-3.104748	0.955289
F	-5.543720	-1.326418	-0.138781
O	0.789615	-1.669947	-1.014635
O	2.823688	1.382307	1.924016
O	0.379755	1.159633	2.016295
O	-0.366700	1.708563	-0.915170
O	1.993488	3.235329	-0.330876
N	-2.794708	-0.795321	-0.543480
C	3.156813	-1.491006	-0.964953
C	4.151434	0.072346	0.466362
C	4.149624	-1.432437	0.192595
C	3.646154	-0.347027	-1.885800
C	4.317131	0.677448	-0.947933
C	1.759010	-1.176934	-0.465290
C	2.816287	0.449607	1.024900
C	1.655228	-0.155304	0.572524
C	0.397750	0.307859	1.119242
C	-0.899118	-0.374508	0.825742
C	-1.637318	-0.196393	-0.345892
C	-1.435663	-1.190326	1.805784
C	-1.175945	0.702179	-1.453186
C	-2.641047	-1.842340	1.585831
C	-3.274750	-1.611767	0.380976
C	-4.592213	-2.249015	0.014832
C	0.357941	2.427562	-1.871158
C	0.998547	3.632558	-1.229687
C	2.559596	4.312188	0.362122
H	3.125482	-2.447551	-1.486474
H	4.933642	0.405403	1.149211
H	3.860161	-2.034180	1.054448
H	5.139989	-1.766347	-0.125544
H	4.365134	-0.742025	-2.604570
H	2.838139	0.091129	-2.472672
H	3.881673	1.671833	-1.024228
H	5.381070	0.774229	-1.168661
H	-0.911782	-1.335044	2.740888
H	-0.632294	0.092431	-2.188477
H	-2.055316	1.114141	-1.964425
H	-3.060521	-2.494268	2.337961
H	-0.299259	2.789418	-2.675533
H	1.124404	1.797784	-2.346621
H	1.416266	4.265821	-2.027815
H	0.223002	4.227226	-0.725304
H	3.027694	5.041712	-0.311513
H	1.817298	4.845192	0.969567
H	3.325461	3.917037	1.027032
H	1.864249	1.428335	2.287813

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	1.332174
F2	C25	1.338441
F3	C25	1.334222
O4	C15	1.218429
O5	C16	1.295528
O5	H48	1.027127
O6	C18	1.237153
O7	C22	1.398981
O7	C26	1.398563
O8	C28	1.400125
O8	C27	1.398413
N9	C20	1.318070
N9	C24	1.323497
C10	C15	1.517286
C10	C13	1.547935
C10	H29	1.089928
C10	C12	1.526113
C11	H30	1.090440
C11	C12	1.529485
C11	C16	1.495630
C11	C14	1.547202
C12	H32	1.092489
C12	H31	1.090263
C13	H33	1.090681
C13	H34	1.090545
C13	C14	1.542515
C14	H35	1.088231
C14	H36	1.090896
C15	C17	1.459985
C16	C17	1.385142
C17	C18	1.447298
C18	C19	1.494535
C19	C20	1.396206
C19	C21	1.383446
C20	C22	1.498798
C21	C23	1.387967
C21	H37	1.081579
C22	H39	1.097439
C22	H38	1.099091
C23	H40	1.080124
C23	C24	1.380731
C24	C25	1.508594
C26	H41	1.099941
C26	H42	1.100069
C26	C27	1.507938
C27	H43	1.101145
C27	H44	1.099774
C28	H46	1.097310
C28	H47	1.088485
C28	H45	1.097773

Total SCF energy

	Value	Units
Total Energy	-1466.63357036	Eh
Nuclear Repulsion	2896.87062682	Eh
Electronic Energy	-4363.50419718	Eh
One Electron Energy	-7772.72132830	Eh
Two Electron Energy	3409.21713112	Eh
Potential Energy	-2927.50290365	Eh
Kinetic Energy	1460.86933330	Eh
Virial Ratio	2.00394576
Dispersion correction	-0.029010569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.90536	-49.24374	2.66162
y	28.40336	-27.40423	0.99914
z	-8.40810	8.41496	0.00686
μ [Debye]			7.22628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63357036	Eh
Final Single Point Energy	-1466.66258093
Nuclear Repulsion	2896.87062682	Eh
Dispersion correction	-0.029010569	Eh

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