bicyclopyrone_CONF1427_gas

Title:	bicyclopyrone_CONF1427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377237
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_CONF1427_gas
F	-5.146865	0.145377	-1.552407
F	-5.016904	-1.818161	-0.684182
F	-4.969319	-0.076775	0.580006
O	3.640552	0.542154	-2.098332
O	1.018317	-1.713877	1.095964
O	1.232902	0.649750	-2.367693
O	0.557430	2.351211	-0.075424
O	-1.264699	1.516080	2.140723
N	-2.539569	0.699577	-0.628474
C	4.678848	-0.547360	-0.280803
C	3.375648	-1.568601	1.376791
C	4.466184	-1.910798	0.365996
C	4.799932	0.387316	0.944040
C	3.891227	-0.255592	2.011430
C	3.447196	-0.167839	-1.037468
C	2.069676	-1.306738	0.648332
C	2.178651	-0.518257	-0.583625
C	1.049815	-0.002653	-1.332532
C	-0.375733	-0.228552	-0.959011
C	-1.233305	0.857303	-0.744336
C	-0.926684	-1.496365	-1.018916
C	-0.717400	2.272478	-0.662719
C	-2.296693	-1.655442	-0.894035
C	-3.055337	-0.513887	-0.712143
C	-4.557758	-0.564999	-0.591615
C	0.607874	2.702718	1.284352
C	0.122673	1.637774	2.243998
C	-1.774231	0.348346	2.723945
H	5.542529	-0.486845	-0.943564
H	3.198191	-2.346772	2.118571
H	4.178727	-2.689379	-0.342850
H	5.377740	-2.240029	0.869713
H	5.840477	0.404770	1.270910
H	4.526421	1.416464	0.710748
H	3.074971	0.401187	2.315509
H	4.455828	-0.484457	2.915586
H	-0.299100	-2.361254	-1.183279
H	-0.630390	2.668155	-1.679250
H	-1.461638	2.878061	-0.138629
H	-2.742666	-2.637253	-0.944952
H	0.057264	3.635558	1.468224
H	1.660774	2.903881	1.499789
H	0.622308	0.686081	2.023280
H	0.424696	1.927210	3.264094
H	-1.615768	0.326496	3.810136
H	-2.845071	0.325501	2.530995
H	-1.319629	-0.552124	2.296062
H	2.708666	0.760131	-2.460354

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	1.332217
F2	C25	1.337834
F3	C25	1.334332
O4	H48	1.023223
O4	C15	1.291088
O5	C16	1.213051
O6	C18	1.237218
O7	C26	1.405380
O7	C22	1.405811
O8	C28	1.401204
O8	C27	1.396523
N9	C20	1.320843
N9	C24	1.321178
C10	C12	1.523988
C10	H29	1.090348
C10	C15	1.494505
C10	C13	1.545484
C11	C14	1.546797
C11	C16	1.518153
C11	H30	1.089623
C11	C12	1.525803
C12	H31	1.091459
C12	H32	1.092272
C13	C14	1.542205
C13	H34	1.090128
C13	H33	1.090817
C14	H35	1.090915
C14	H36	1.090253
C15	C17	1.392111
C16	C17	1.466730
C17	C18	1.449476
C18	C19	1.490884
C19	C21	1.383649
C19	C20	1.400213
C20	C22	1.508489
C21	H37	1.081161
C21	C23	1.384856
C22	H38	1.094288
C22	H39	1.093294
C23	C24	1.382669
C23	H40	1.079554
C24	C25	1.508114
C26	H42	1.093379
C26	H41	1.098713
C26	C27	1.513422
C27	H44	1.102537
C27	H43	1.097302
C28	H45	1.097907
C28	H46	1.088324
C28	H47	1.095716

Total SCF energy

	Value	Units
Total Energy	-1466.63301987	Eh
Nuclear Repulsion	2932.88901502	Eh
Electronic Energy	-4399.52203490	Eh
One Electron Energy	-7844.34046836	Eh
Two Electron Energy	3444.81843347	Eh
Potential Energy	-2927.55200016	Eh
Kinetic Energy	1460.91898029	Eh
Virial Ratio	2.00391126
Dispersion correction	-0.030568266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.73914	-41.03272	2.70642
y	5.75829	-6.36690	-0.60862
z	20.04258	-19.24228	0.80030
μ [Debye]			7.33853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63301987	Eh
Final Single Point Energy	-1466.66358814
Nuclear Repulsion	2932.88901502	Eh
Dispersion correction	-0.030568266	Eh

Report data

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