bicyclopyrone_CONF1412_gas

Title:	bicyclopyrone_CONF1412_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377243
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_CONF1412_gas
F	-4.647356	-2.178749	0.881036
F	-5.080606	-0.290760	-0.055655
F	-4.252951	-1.898769	-1.217940
O	3.718914	1.383849	1.264807
O	1.036619	-2.027478	-0.551026
O	1.293910	1.467462	1.698009
O	0.696472	1.725483	-1.443073
O	-1.922619	2.916819	-0.600977
N	-2.168934	-0.275769	-0.724503
C	4.708394	-0.324779	-0.039203
C	3.393096	-2.068408	-0.885368
C	4.321291	-0.959355	-1.370909
C	5.084395	-1.553165	0.820307
C	4.173155	-2.683527	0.299922
C	3.498279	0.325264	0.548877
C	2.095274	-1.463417	-0.381332
C	2.231459	-0.201402	0.356402
C	1.110103	0.516303	0.928282
C	-0.295729	0.081649	0.688502
C	-0.941787	0.172540	-0.548985
C	-1.012116	-0.415404	1.762801
C	-0.272459	0.760111	-1.762672
C	-2.302072	-0.885870	1.571958
C	-2.818231	-0.813922	0.292098
C	-4.206693	-1.304551	-0.032332
C	0.282467	3.071090	-1.477440
C	-0.666699	3.490636	-0.374612
C	-2.774282	2.966650	0.506997
H	5.515342	0.406282	-0.100635
H	3.145247	-2.808541	-1.645919
H	3.843154	-0.260273	-2.059282
H	5.201439	-1.372659	-1.868443
H	6.136301	-1.788255	0.652929
H	4.971149	-1.366935	1.888301
H	3.507069	-3.074801	1.069251
H	4.766364	-3.527568	-0.052817
H	-0.557239	-0.466002	2.743664
H	0.236395	-0.048992	-2.296200
H	-1.048840	1.146319	-2.429650
H	-2.866299	-1.298713	2.395346
H	-0.166157	3.311524	-2.451009
H	1.195552	3.663518	-1.386475
H	-0.259983	3.197224	0.602054
H	-0.726586	4.591045	-0.376738
H	-2.335752	2.471547	1.382870
H	-3.026308	3.996473	0.792265
H	-3.693722	2.446448	0.242766
H	2.819704	1.669384	1.628019

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	1.338898
F2	C25	1.338671
F3	C25	1.326990
O4	H48	1.010956
O4	C15	1.296857
O5	C16	1.211491
O6	C18	1.237323
O7	C26	1.408275
O7	C22	1.404605
O8	C27	1.399229
O8	C28	1.398363
N9	C20	1.318210
N9	C24	1.320861
C10	C12	1.525115
C10	H29	1.090591
C10	C15	1.494246
C10	C13	1.545660
C11	C12	1.525547
C11	H30	1.089800
C11	C16	1.518028
C11	C14	1.546537
C12	H31	1.091416
C12	H32	1.092255
C13	H34	1.090008
C13	H33	1.090774
C13	C14	1.542361
C14	H36	1.090288
C14	H35	1.090244
C15	C17	1.385372
C16	C17	1.468155
C17	C18	1.448995
C18	C19	1.490900
C19	C20	1.398938
C19	C21	1.383615
C20	C22	1.505415
C21	C23	1.386270
C21	H37	1.082389
C22	H39	1.093976
C22	H38	1.094638
C23	H40	1.080166
C23	C24	1.381897
C24	C25	1.507912
C26	H42	1.092232
C26	C27	1.514320
C26	H41	1.098594
C27	H43	1.097900
C27	H44	1.102039
C28	H45	1.097538
C28	H46	1.097921
C28	H47	1.088944

Total SCF energy

	Value	Units
Total Energy	-1466.63399507	Eh
Nuclear Repulsion	2915.57554598	Eh
Electronic Energy	-4382.20954105	Eh
One Electron Energy	-7810.02305966	Eh
Two Electron Energy	3427.81351861	Eh
Potential Energy	-2927.55494149	Eh
Kinetic Energy	1460.92094643	Eh
Virial Ratio	2.00391058
Dispersion correction	-0.029490274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.20242	-35.86664	2.33577
y	14.49803	-14.06755	0.43048
z	-0.73944	1.28500	0.54556
μ [Debye]			6.19427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63399507	Eh
Final Single Point Energy	-1466.66348534
Nuclear Repulsion	2915.57554598	Eh
Dispersion correction	-0.029490274	Eh

Report data

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