bicyclopyrone_CONF1456_gas

Title:	bicyclopyrone_CONF1456_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377230
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_CONF1456_gas
F	-5.207452	-2.426898	-1.215907
F	-4.372747	-3.183480	0.619967
F	-5.322624	-1.255710	0.587802
O	2.962360	1.493058	-1.806407
O	0.987931	-2.077913	0.532993
O	0.513650	1.286856	-1.870004
O	0.258944	1.074812	1.492438
O	0.805044	4.606897	0.946021
N	-2.586642	-0.913427	0.598213
C	4.311881	0.047001	-0.508548
C	3.320299	-1.645629	0.779458
C	4.347081	-1.467494	-0.336447
C	4.425002	0.546040	0.949846
C	3.691949	-0.525195	1.782578
C	2.972177	0.450612	-1.031824
C	1.933046	-1.383575	0.230039
C	1.819447	-0.218880	-0.655617
C	0.552799	0.304616	-1.115298
C	-0.763588	-0.335302	-0.811975
C	-1.392217	-0.375132	0.437805
C	-1.461114	-0.839958	-1.898031
C	-0.777909	0.162089	1.704430
C	-2.704431	-1.424167	-1.719065
C	-3.215186	-1.441594	-0.436235
C	-4.542164	-2.078877	-0.107894
C	-0.159724	2.402758	1.270286
C	1.095593	3.262896	1.200766
C	0.611587	4.905754	-0.409872
H	5.092832	0.449880	-1.154253
H	3.328089	-2.635349	1.235018
H	4.103374	-2.016261	-1.248003
H	5.338665	-1.789816	-0.010859
H	5.480747	0.602285	1.218775
H	4.012626	1.546399	1.084296
H	2.813196	-0.122690	2.287111
H	4.343569	-0.928346	2.557942
H	-1.026925	-0.794951	-2.888222
H	-1.581017	0.586981	2.319267
H	-0.363446	-0.681574	2.261437
H	-3.244319	-1.837079	-2.558043
H	-0.801285	2.751075	2.090448
H	-0.744188	2.487991	0.344515
H	1.611887	3.218331	2.163058
H	1.780762	2.850990	0.445484
H	1.492649	4.654142	-1.014108
H	-0.249983	4.391470	-0.850473
H	0.440680	5.978597	-0.487910
H	1.991459	1.664405	-2.031899

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	1.338439
F2	C25	1.333653
F3	C25	1.330682
O4	C15	1.298757
O4	H48	1.011363
O5	C16	1.211251
O6	C18	1.239318
O7	C22	1.397522
O7	C26	1.409991
O8	C27	1.398446
O8	C28	1.401851
N9	C20	1.319903
N9	C24	1.320648
C10	C15	1.493829
C10	H29	1.090473
C10	C13	1.545558
C10	C12	1.524648
C11	H30	1.089560
C11	C14	1.549111
C11	C16	1.514927
C11	C12	1.526846
C12	H31	1.091546
C12	H32	1.092308
C13	H34	1.090343
C13	H33	1.090910
C13	C14	1.542191
C14	H36	1.090105
C14	H35	1.090308
C15	C17	1.385113
C16	C17	1.467585
C17	C18	1.445597
C18	C19	1.494782
C19	C21	1.385907
C19	C20	1.399540
C20	C22	1.506758
C21	C23	1.385340
C21	H37	1.082139
C22	H38	1.097060
C22	H39	1.092613
C23	H40	1.079750
C23	C24	1.380879
C24	C25	1.508247
C26	H42	1.098142
C26	H41	1.097994
C26	C27	1.523316
C27	H44	1.099806
C27	H43	1.092955
C28	H47	1.089170
C28	H46	1.095865
C28	H45	1.097579

Total SCF energy

	Value	Units
Total Energy	-1466.63371647	Eh
Nuclear Repulsion	2877.72472187	Eh
Electronic Energy	-4344.35843835	Eh
One Electron Energy	-7733.38075765	Eh
Two Electron Energy	3389.02231931	Eh
Potential Energy	-2927.53488955	Eh
Kinetic Energy	1460.90117308	Eh
Virial Ratio	2.00392398
Dispersion correction	-0.029058649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.72600	-44.49072	2.23528
y	26.22776	-25.89382	0.33394
z	5.62321	-6.23870	-0.61548
μ [Debye]			5.95389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63371647	Eh
Final Single Point Energy	-1466.66277512
Nuclear Repulsion	2877.72472187	Eh
Dispersion correction	-0.029058649	Eh

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