bicyclopyrone_CONF586_gas

Title:	bicyclopyrone_CONF586_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377193
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_CONF586_gas
F	-4.883886	-1.937960	1.245040
F	-5.543978	-1.286976	-0.696553
F	-4.750082	-3.271094	-0.441542
O	0.637317	-1.111705	1.450563
O	3.038479	1.093448	-1.936870
O	0.635104	0.749544	-2.280027
O	-0.328367	2.035385	0.455693
O	2.338975	3.230025	0.363236
N	-2.856449	-0.429662	0.349368
C	3.008700	-0.935136	1.603026
C	4.176297	0.271586	-0.031334
C	3.859654	0.324157	1.459339
C	3.815079	-1.991043	0.811238
C	4.633453	-1.191417	-0.223885
C	1.661783	-0.709894	0.940107
C	2.913757	0.478837	-0.802840
C	1.702810	-0.015799	-0.347681
C	0.538155	0.199138	-1.177721
C	-0.797953	-0.378422	-0.837343
C	-1.669943	0.108763	0.138378
C	-1.229289	-1.441641	-1.613242
C	-1.341162	1.265101	1.031875
C	-2.463079	-2.022383	-1.371658
C	-3.233472	-1.473719	-0.364474
C	-4.611557	-1.997529	-0.052843
C	0.145365	3.046080	1.299879
C	1.137956	3.917135	0.572275
C	3.293621	4.006739	-0.303308
H	2.831686	-1.236605	2.635197
H	4.926406	0.990743	-0.362668
H	3.348432	1.240791	1.753834
H	4.777878	0.240919	2.045737
H	4.474518	-2.530908	1.491316
H	3.169150	-2.737923	0.348897
H	4.492427	-1.542269	-1.246256
H	5.702114	-1.257003	-0.014615
H	-0.595294	-1.830793	-2.399232
H	-2.255402	1.852205	1.191993
H	-1.038817	0.867327	2.010812
H	-2.801683	-2.864336	-1.957402
H	0.605710	2.624874	2.205601
H	-0.681650	3.690815	1.632554
H	0.699534	4.255400	-0.377621
H	1.306836	4.816577	1.184269
H	4.206471	3.419927	-0.390741
H	2.969965	4.285296	-1.312925
H	3.529621	4.928656	0.244339
H	2.109482	1.114208	-2.345065

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	1.327483
F2	C25	1.337407
F3	C25	1.338747
O4	C15	1.213074
O5	H48	1.014933
O5	C16	1.295888
O6	C18	1.235890
O7	C22	1.396810
O7	C26	1.399491
O8	C28	1.399612
O8	C27	1.399380
N9	C20	1.319930
N9	C24	1.319762
C10	C13	1.546646
C10	C15	1.518019
C10	H29	1.089768
C10	C12	1.526626
C11	H30	1.090703
C11	C12	1.524839
C11	C16	1.494049
C11	C14	1.544812
C12	H31	1.090089
C12	H32	1.092669
C13	H33	1.090330
C13	H34	1.090327
C13	C14	1.542925
C14	H35	1.090059
C14	H36	1.090932
C15	C17	1.463506
C16	C17	1.385001
C17	C18	1.446232
C18	C19	1.494864
C19	C20	1.396334
C19	C21	1.385101
C20	C22	1.497849
C21	H37	1.082206
C21	C23	1.384869
C22	H38	1.098255
C22	H39	1.099070
C23	H40	1.080108
C23	C24	1.381650
C24	C25	1.506854
C26	H42	1.100141
C26	H41	1.099847
C26	C27	1.507774
C27	H44	1.100933
C27	H43	1.099518
C28	H47	1.097973
C28	H46	1.096209
C28	H45	1.088709

Total SCF energy

	Value	Units
Total Energy	-1466.63662583	Eh
Nuclear Repulsion	2890.93108163	Eh
Electronic Energy	-4357.56770746	Eh
One Electron Energy	-7760.75919107	Eh
Two Electron Energy	3403.19148361	Eh
Potential Energy	-2927.57822003	Eh
Kinetic Energy	1460.94159421	Eh
Virial Ratio	2.00389819
Dispersion correction	-0.028630496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.27319	-50.61516	2.65803
y	24.99348	-24.03206	0.96142
z	6.18532	-6.09366	0.09166
μ [Debye]			7.18833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63662583	Eh
Final Single Point Energy	-1466.66525632
Nuclear Repulsion	2890.93108163	Eh
Dispersion correction	-0.028630496	Eh

Report data

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