bicyclopyrone_CONF856_gas

Title:	bicyclopyrone_CONF856_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377165
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_CONF856_gas
F	-4.575892	-3.148304	0.447934
F	-5.021814	-1.076220	0.830313
F	-5.170799	-1.858321	-1.170014
O	0.785967	-0.501346	1.717858
O	3.418512	0.269118	-2.100966
O	1.007681	-0.015020	-2.423590
O	-0.379600	2.197862	-0.747506
O	0.662938	4.507766	0.600845
N	-2.840120	-0.289743	-0.683222
C	3.162598	-0.485949	1.902211
C	4.457071	0.021102	0.010080
C	4.109846	0.592860	1.381069
C	3.892771	-1.799786	1.536420
C	4.804354	-1.446345	0.343176
C	1.849899	-0.405060	1.145856
C	3.229832	0.037845	-0.842616
C	1.975190	-0.220059	-0.305766
C	0.854654	-0.253404	-1.221035
C	-0.502187	-0.694161	-0.792688
C	-1.617441	0.135532	-0.941178
C	-0.702570	-1.995726	-0.373209
C	-1.462283	1.573895	-1.373812
C	-1.988589	-2.442152	-0.118344
C	-3.020609	-1.540380	-0.293008
C	-4.459807	-1.908681	-0.042838
C	-0.613507	2.498975	0.608334
C	0.577170	3.233679	1.166589
C	1.783825	5.219576	1.026520
H	2.947244	-0.409332	2.967588
H	5.264998	0.539705	-0.506547
H	3.658689	1.586372	1.336509
H	5.004866	0.663591	2.003079
H	4.481586	-2.142105	2.387625
H	3.193573	-2.603630	1.303041
H	4.672811	-2.111704	-0.510090
H	5.856964	-1.501525	0.623943
H	0.136620	-2.667823	-0.248745
H	-1.274175	1.616727	-2.449064
H	-2.410336	2.091715	-1.182969
H	-2.165523	-3.455281	0.210219
H	-0.766905	1.589925	1.202517
H	-1.514933	3.117551	0.718285
H	0.464964	3.288197	2.260537
H	1.489769	2.647325	0.972126
H	2.723852	4.715589	0.761181
H	1.771050	6.191967	0.535635
H	1.790787	5.383954	2.112894
H	2.500582	0.233401	-2.536458

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	1.338282
F2	C25	1.330878
F3	C25	1.333631
O4	C15	1.211779
O5	C16	1.293264
O5	H48	1.016624
O6	C18	1.235469
O7	C22	1.397783
O7	C26	1.408433
O8	C27	1.396682
O8	C28	1.394367
N9	C24	1.322473
N9	C20	1.319979
C10	C15	1.517167
C10	H29	1.089622
C10	C13	1.546972
C10	C12	1.527317
C11	C16	1.494485
C11	C14	1.544331
C11	H30	1.090229
C11	C12	1.525478
C12	H31	1.092060
C12	H32	1.092227
C13	H34	1.090646
C13	H33	1.090154
C13	C14	1.542639
C14	H35	1.089986
C14	H36	1.090808
C15	C17	1.468717
C16	C17	1.388830
C17	C18	1.447215
C18	C19	1.489552
C19	C21	1.382095
C19	C20	1.397938
C20	C22	1.510011
C21	C23	1.384954
C21	H37	1.082333
C22	H38	1.092422
C22	H39	1.096979
C23	H40	1.079671
C23	C24	1.381581
C24	C25	1.506493
C26	C27	1.506370
C26	H42	1.098769
C26	H41	1.096794
C27	H43	1.101038
C27	H44	1.102027
C28	H47	1.098762
C28	H45	1.099117
C28	H46	1.089346

Total SCF energy

	Value	Units
Total Energy	-1466.63498142	Eh
Nuclear Repulsion	2848.58820248	Eh
Electronic Energy	-4315.22318391	Eh
One Electron Energy	-7675.26084355	Eh
Two Electron Energy	3360.03765965	Eh
Potential Energy	-2927.56624871	Eh
Kinetic Energy	1460.93126729	Eh
Virial Ratio	2.00390416
Dispersion correction	-0.027057798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.16305	-46.22084	2.94221
y	23.17909	-23.59353	-0.41444
z	11.43156	-10.58360	0.84796
μ [Debye]			7.85386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63498142	Eh
Final Single Point Energy	-1466.66203922
Nuclear Repulsion	2848.58820248	Eh
Dispersion correction	-0.027057798	Eh

Report data

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