bicyclopyrone_CONF693_gas

Title:	bicyclopyrone_CONF693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377180
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_CONF693_gas
F	-4.407897	-2.619392	1.308609
F	-5.399449	-1.029600	0.257427
F	-4.952976	-2.876861	-0.758900
O	0.890146	-1.510874	1.183374
O	3.067434	1.244130	-1.948702
O	0.645492	0.910051	-2.201843
O	-0.074104	1.839493	0.794599
O	0.917184	4.687195	0.391358
N	-2.654417	-0.548924	0.568045
C	3.252225	-1.236146	1.288181
C	4.310634	0.210381	-0.221397
C	4.060418	0.058374	1.275110
C	4.051300	-2.153581	0.333035
C	4.800917	-1.199495	-0.619507
C	1.871058	-0.974724	0.715527
C	3.006795	0.478864	-0.901986
C	1.825118	-0.078799	-0.444879
C	0.605553	0.236315	-1.167129
C	-0.721738	-0.344813	-0.800127
C	-1.474073	-0.011340	0.331691
C	-1.281388	-1.231856	-1.704256
C	-1.016149	0.977157	1.360900
C	-2.515393	-1.807607	-1.443525
C	-3.151878	-1.435158	-0.276404
C	-4.489379	-1.995225	0.134755
C	0.585629	2.650717	1.730219
C	1.529759	3.611859	1.033846
C	0.346744	4.406811	-0.861395
H	3.129307	-1.675372	2.277886
H	5.022724	0.992768	-0.486157
H	3.534380	0.907868	1.715808
H	5.004285	-0.061967	1.811430
H	4.753731	-2.756282	0.909154
H	3.404728	-2.854101	-0.195823
H	4.627246	-1.419544	-1.672664
H	5.878730	-1.253602	-0.461083
H	-0.749323	-1.489966	-2.610575
H	-1.891646	1.521460	1.736728
H	-0.594058	0.422288	2.210782
H	-2.951424	-2.512000	-2.136006
H	1.168761	2.030391	2.429874
H	-0.134827	3.220521	2.333730
H	2.178953	4.041238	1.802284
H	2.177288	3.047406	0.345098
H	-0.599284	3.865109	-0.791842
H	0.163449	5.361637	-1.353247
H	1.020818	3.819545	-1.496040
H	2.125637	1.290327	-2.316569

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	1.331975
F2	C25	1.332557
F3	C25	1.338217
O4	C15	1.211828
O5	C16	1.298046
O5	H48	1.012147
O6	C18	1.235374
O7	C26	1.403110
O7	C22	1.397057
O8	C27	1.394413
O8	C28	1.404780
N9	C20	1.318359
N9	C24	1.321352
C10	C12	1.526148
C10	C13	1.546775
C10	C15	1.517859
C10	H29	1.089745
C11	C12	1.524876
C11	C16	1.495085
C11	H30	1.090550
C11	C14	1.544869
C12	H31	1.092049
C12	H32	1.092248
C13	H33	1.090216
C13	H34	1.090172
C13	C14	1.542576
C14	H35	1.089827
C14	H36	1.090737
C15	C17	1.466743
C16	C17	1.384303
C17	C18	1.451992
C18	C19	1.494691
C19	C20	1.399366
C19	C21	1.384739
C20	C22	1.498697
C21	H37	1.082187
C21	C23	1.386448
C22	H39	1.099245
C22	H38	1.097273
C23	C24	1.380581
C23	H40	1.079733
C24	C25	1.507195
C26	H42	1.099072
C26	C27	1.516612
C26	H41	1.101982
C27	H44	1.101034
C27	H43	1.093762
C28	H46	1.089591
C28	H45	1.092359
C28	H47	1.096372

Total SCF energy

	Value	Units
Total Energy	-1466.63352404	Eh
Nuclear Repulsion	2872.57218812	Eh
Electronic Energy	-4339.20571216	Eh
One Electron Energy	-7723.10865403	Eh
Two Electron Energy	3383.90294188	Eh
Potential Energy	-2927.55394553	Eh
Kinetic Energy	1460.92042149	Eh
Virial Ratio	2.00391062
Dispersion correction	-0.028637014	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.93129	-46.29766	2.63363
y	21.56213	-21.78656	-0.22443
z	3.19095	-3.36847	-0.17753
μ [Debye]			6.73356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63352404	Eh
Final Single Point Energy	-1466.66216105
Nuclear Repulsion	2872.57218812	Eh
Dispersion correction	-0.028637014	Eh

Report data

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