bicyclopyrone_CONF1485_gas

Title:	bicyclopyrone_CONF1485_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377220
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_CONF1485_gas
F	-4.967110	-2.858372	-1.097778
F	-5.089123	-1.964975	0.858607
F	-5.561562	-0.801184	-0.886441
O	2.897517	1.408837	-1.881869
O	0.912102	-1.763892	0.962968
O	0.440179	1.431716	-1.649841
O	-0.252804	1.640468	1.288852
O	2.329482	2.922836	0.884448
N	-3.027087	-0.198541	0.172472
C	4.260121	-0.147047	-0.726834
C	3.287053	-1.678552	0.759742
C	4.141744	-1.651771	-0.504641
C	4.656439	0.363318	0.676429
C	3.956762	-0.605777	1.651226
C	2.911995	0.394917	-1.074156
C	1.868117	-1.251867	0.425664
C	1.756645	-0.160528	-0.549828
C	0.494002	0.418696	-0.943316
C	-0.802923	-0.263743	-0.660919
C	-1.813305	0.315237	0.107391
C	-1.094322	-1.437081	-1.334165
C	-1.594522	1.562786	0.911125
C	-2.369325	-1.973837	-1.267916
C	-3.304752	-1.294048	-0.510527
C	-4.740514	-1.736407	-0.405975
C	0.088229	2.855422	1.891513
C	1.589894	2.929486	2.072608
C	2.194929	4.077532	0.101421
H	4.976022	0.144114	-1.496542
H	3.243064	-2.652731	1.246355
H	3.696117	-2.183891	-1.347267
H	5.126708	-2.086602	-0.320039
H	5.741478	0.301676	0.773922
H	4.374667	1.402445	0.834881
H	3.232665	-0.101765	2.292077
H	4.680321	-1.082129	2.313567
H	-0.331339	-1.927552	-1.925140
H	-1.885784	2.434890	0.305253
H	-2.267607	1.537107	1.777440
H	-2.612418	-2.883538	-1.796418
H	-0.378799	2.951301	2.883361
H	-0.276775	3.705455	1.295554
H	1.810567	3.826361	2.671682
H	1.923794	2.064034	2.649426
H	2.355839	4.992293	0.686676
H	2.954144	4.034997	-0.677662
H	1.216913	4.151687	-0.385753
H	1.928621	1.687522	-1.962927

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	1.337439
F2	C25	1.331518
F3	C25	1.334020
O4	C15	1.296396
O4	H48	1.011432
O5	C16	1.210302
O6	C18	1.236238
O7	C26	1.398434
O7	C22	1.396037
O8	C28	1.401627
O8	C27	1.399557
N9	C20	1.319648
N9	C24	1.320500
C10	H29	1.090752
C10	C12	1.525640
C10	C13	1.544891
C10	C15	1.493921
C11	C16	1.518897
C11	C14	1.547288
C11	H30	1.089840
C11	C12	1.526394
C12	H31	1.091675
C12	H32	1.092387
C13	H33	1.091153
C13	H34	1.088250
C13	C14	1.542376
C14	H36	1.090479
C14	H35	1.090429
C15	C17	1.385017
C16	C17	1.468003
C17	C18	1.443815
C18	C19	1.492476
C19	C20	1.395131
C19	C21	1.383798
C20	C22	1.500078
C21	C23	1.384965
C21	H37	1.082569
C22	H38	1.101127
C22	H39	1.097363
C23	H40	1.079798
C23	C24	1.382308
C24	C25	1.505996
C26	H42	1.100432
C26	C27	1.514358
C26	H41	1.100486
C27	H43	1.100896
C27	H44	1.092344
C28	H46	1.088663
C28	H45	1.097817
C28	H47	1.095150

Total SCF energy

	Value	Units
Total Energy	-1466.63497107	Eh
Nuclear Repulsion	2889.39231753	Eh
Electronic Energy	-4356.02728860	Eh
One Electron Energy	-7757.62201656	Eh
Two Electron Energy	3401.59472796	Eh
Potential Energy	-2927.56307392	Eh
Kinetic Energy	1460.92810285	Eh
Virial Ratio	2.00390633
Dispersion correction	-0.029031219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.09806	-49.61623	2.48183
y	23.96377	-23.10079	0.86298
z	10.56984	-10.54882	0.02102
μ [Debye]			6.67901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63497107	Eh
Final Single Point Energy	-1466.66400229
Nuclear Repulsion	2889.39231753	Eh
Dispersion correction	-0.029031219	Eh

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