bicyclopyrone_CONF1436_gas

Title:	bicyclopyrone_CONF1436_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377234
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_CONF1436_gas
F	-4.539697	-2.515750	-1.073136
F	-5.022435	-2.700146	1.018165
F	-5.419277	-0.857126	-0.026758
O	3.072136	1.501085	1.628648
O	0.905754	-1.929565	-0.745516
O	0.678238	1.107508	2.077575
O	0.027600	1.707837	-1.022413
O	1.066063	4.507103	-1.286541
N	-2.623835	-0.600910	-0.497703
C	4.270320	0.251435	0.014384
C	3.223310	-1.512136	-1.121429
C	3.924794	-0.186315	-1.405310
C	4.892319	-1.027903	0.617311
C	4.158255	-2.186195	-0.089223
C	3.000497	0.559128	0.738456
C	1.871103	-1.243634	-0.487935
C	1.835502	-0.140937	0.477202
C	0.632159	0.270899	1.167596
C	-0.704873	-0.327159	0.876320
C	-1.418836	-0.102486	-0.306105
C	-1.317800	-1.065811	1.872635
C	-0.858670	0.710232	-1.444086
C	-2.575026	-1.610173	1.655775
C	-3.177799	-1.349410	0.440959
C	-4.550004	-1.863294	0.086665
C	-0.604328	2.869849	-0.532779
C	0.429339	3.921222	-0.187939
C	2.135111	3.782293	-1.829733
H	4.938066	1.111704	0.075352
H	3.066476	-2.132494	-2.003569
H	3.300083	0.532944	-1.938490
H	4.833841	-0.340739	-1.990699
H	5.958791	-1.040825	0.388763
H	4.804540	-1.062672	1.703219
H	3.609237	-2.821994	0.605770
H	4.865661	-2.833802	-0.607776
H	-0.811408	-1.235129	2.813971
H	-0.306289	0.042466	-2.110180
H	-1.697966	1.117345	-2.020718
H	-3.056503	-2.204833	2.417890
H	-1.188416	2.652463	0.373057
H	-1.302416	3.268354	-1.281547
H	-0.092053	4.726915	0.335910
H	1.158362	3.502184	0.519945
H	2.816799	3.413027	-1.051402
H	1.815200	2.925884	-2.429768
H	2.696747	4.460988	-2.472024
H	2.156195	1.560311	2.050422

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	1.330768
F2	C25	1.338359
F3	C25	1.334494
O4	C15	1.298020
O4	H48	1.010123
O5	C16	1.211919
O6	C18	1.236972
O7	C26	1.410442
O7	C22	1.399464
O8	C28	1.401168
O8	C27	1.398428
N9	C20	1.318013
N9	C24	1.322201
C10	C15	1.493789
C10	H29	1.090717
C10	C13	1.545027
C10	C12	1.525301
C11	C16	1.517192
C11	C12	1.526588
C11	H30	1.089776
C11	C14	1.547232
C12	H32	1.092197
C12	H31	1.091732
C13	H34	1.090005
C13	H33	1.090763
C13	C14	1.542621
C14	H35	1.090264
C14	H36	1.090282
C15	C17	1.384037
C16	C17	1.465844
C17	C18	1.447165
C18	C19	1.493375
C19	C20	1.399411
C19	C21	1.383449
C20	C22	1.506419
C21	C23	1.387074
C21	H37	1.082227
C22	H38	1.093031
C22	H39	1.096660
C23	H40	1.079935
C23	C24	1.380982
C24	C25	1.507497
C26	C27	1.514189
C26	H41	1.099525
C26	H42	1.098538
C27	H43	1.093347
C27	H44	1.099167
C28	H47	1.090229
C28	H46	1.093536
C28	H45	1.098570

Total SCF energy

	Value	Units
Total Energy	-1466.63447539	Eh
Nuclear Repulsion	2874.54308695	Eh
Electronic Energy	-4341.17756234	Eh
One Electron Energy	-7727.04444683	Eh
Two Electron Energy	3385.86688449	Eh
Potential Energy	-2927.55378353	Eh
Kinetic Energy	1460.91930813	Eh
Virial Ratio	2.00391203
Dispersion correction	-0.028774486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.57044	-47.16344	2.40700
y	20.43015	-20.52469	-0.09454
z	-6.20016	6.66623	0.46607
μ [Debye]			6.23639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63447539	Eh
Final Single Point Energy	-1466.66324988
Nuclear Repulsion	2874.54308695	Eh
Dispersion correction	-0.028774486	Eh

Report data

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