bicyclopyrone_CONF1026_gas

Title:	bicyclopyrone_CONF1026_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377254
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_CONF1026_gas
F	4.883546	3.049335	0.518065
F	5.511826	1.019132	0.875416
F	5.047649	1.665665	-1.124451
O	-1.013159	2.173375	-0.466410
O	-2.848693	-1.498849	1.831306
O	-0.419212	-1.334968	1.738341
O	0.027388	-1.303196	-1.402723
O	-1.933714	-3.294494	-0.604645
N	2.895081	0.273536	-0.298461
C	-3.329180	1.666404	-0.699013
C	-4.278130	-0.096585	0.545273
C	-4.341208	1.422281	0.419017
C	-3.670705	0.567759	-1.731668
C	-4.344056	-0.562664	-0.926703
C	-1.928576	1.439790	-0.168502
C	-2.942335	-0.506586	1.096155
C	-1.781264	0.260523	0.699446
C	-0.542412	-0.245549	1.049030
C	0.761019	0.384086	0.738536
C	1.678843	-0.212660	-0.127597
C	1.143377	1.533252	1.408356
C	1.339076	-1.435082	-0.931337
C	2.417974	2.038890	1.226928
C	3.256585	1.355607	0.365071
C	4.685971	1.779063	0.148003
C	-0.428340	-2.367584	-2.193227
C	-0.835546	-3.599453	-1.412011
C	-2.335116	-4.361637	0.207504
H	-3.373770	2.668480	-1.125100
H	-5.064329	-0.534710	1.160546
H	-4.103157	1.949466	1.345753
H	-5.341129	1.737508	0.112031
H	-4.349756	0.971047	-2.483514
H	-2.782456	0.225269	-2.264303
H	-3.864826	-1.530027	-1.075130
H	-5.391022	-0.675711	-1.211829
H	0.450982	2.029860	2.074236
H	2.062583	-1.515000	-1.752185
H	1.464054	-2.326400	-0.299806
H	2.733607	2.935205	1.740035
H	0.327800	-2.660345	-2.935630
H	-1.293060	-1.992133	-2.745646
H	-1.076073	-4.394750	-2.135407
H	0.005700	-3.977869	-0.810559
H	-2.646211	-5.235075	-0.380022
H	-1.536068	-4.682552	0.887989
H	-3.178563	-4.025276	0.806419
H	-1.372613	-1.658154	1.926430

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	1.337749
F2	C25	1.337408
F3	C25	1.327708
O4	C15	1.210324
O5	C16	1.238467
O6	C18	1.295053
O6	H48	1.024109
O7	C22	1.400044
O7	C26	1.401965
O8	C28	1.399823
O8	C27	1.396715
N9	C24	1.319787
N9	C20	1.320915
C10	C15	1.514757
C10	H29	1.089814
C10	C13	1.545974
C10	C12	1.527674
C11	C16	1.501972
C11	C12	1.525409
C11	H30	1.090240
C11	C14	1.545409
C12	H32	1.092452
C12	H31	1.092443
C13	H33	1.090424
C13	H34	1.090865
C13	C14	1.542474
C14	H36	1.090969
C14	H35	1.089717
C15	C17	1.471634
C16	C17	1.447038
C17	C18	1.383139
C18	C19	1.480466
C19	C21	1.383994
C19	C20	1.395956
C20	C22	1.501917
C21	C23	1.383179
C21	H37	1.081400
C22	H39	1.099499
C22	H38	1.097106
C23	H40	1.079946
C23	C24	1.383091
C24	C25	1.506512
C26	C27	1.514469
C26	H41	1.099372
C26	H42	1.092644
C27	H43	1.101659
C27	H44	1.101198
C28	H46	1.097508
C28	H47	1.087769
C28	H45	1.097662

Total SCF energy

	Value	Units
Total Energy	-1466.63306288	Eh
Nuclear Repulsion	2889.84110056	Eh
Electronic Energy	-4356.47416344	Eh
One Electron Energy	-7758.39398149	Eh
Two Electron Energy	3401.91981805	Eh
Potential Energy	-2927.56828868	Eh
Kinetic Energy	1460.93522580	Eh
Virial Ratio	2.00390013
Dispersion correction	-0.028847590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.76318	48.78790	-1.97528
y	-26.45537	25.43132	-1.02405
z	-9.06623	8.96965	-0.09658
μ [Debye]			5.66069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63306288	Eh
Final Single Point Energy	-1466.66191047
Nuclear Repulsion	2889.84110056	Eh
Dispersion correction	-0.028847590	Eh

Report data

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