bicyclopyrone_CONF816_water

Title:	bicyclopyrone_CONF816_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376958
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_CONF816_water
F	-4.845089	-3.284991	-0.657678
F	-4.555228	-2.514020	1.330872
F	-5.529692	-1.309342	-0.155519
O	0.795126	-1.764205	0.941861
O	2.933250	1.327449	-1.881080
O	0.536082	0.815671	-2.304378
O	-0.418725	1.943767	0.455843
O	1.810348	4.615256	1.317896
N	-2.761289	-0.656814	0.437537
C	3.064305	-1.167481	1.345797
C	4.112485	0.389583	-0.055729
C	3.744173	0.195012	1.410907
C	4.040786	-1.996020	0.476567
C	4.750537	-0.970429	-0.427843
C	1.738580	-1.052560	0.628603
C	2.856428	0.555993	-0.839000
C	1.685898	-0.104596	-0.482490
C	0.497083	0.140339	-1.267354
C	-0.818593	-0.475209	-0.917457
C	-1.594456	-0.092742	0.182771
C	-1.323347	-1.435675	-1.775251
C	-1.142289	0.960139	1.149657
C	-2.543092	-2.034230	-1.496169
C	-3.208600	-1.612399	-0.364899
C	-4.538064	-2.187081	0.036922
C	0.357028	2.758658	1.306616
C	1.089005	3.771717	0.450692
C	2.602316	5.550264	0.623242
H	2.891373	-1.624687	2.319910
H	4.777074	1.231329	-0.249380
H	3.106384	0.987348	1.807284
H	4.645646	0.146732	2.023595
H	4.756556	-2.494887	1.129265
H	3.532286	-2.776261	-0.090153
H	4.655108	-1.199275	-1.489154
H	5.816359	-0.922370	-0.206154
H	-0.761461	-1.742504	-2.647877
H	-2.014173	1.387020	1.657611
H	-0.523287	0.488467	1.925575
H	-2.939331	-2.796767	-2.150576
H	1.075861	2.149987	1.872015
H	-0.281894	3.275152	2.034977
H	1.762307	3.258994	-0.248964
H	0.372144	4.347083	-0.151100
H	3.108936	6.174500	1.358668
H	3.362012	5.062090	0.002069
H	2.001128	6.198791	-0.023972
H	2.035053	1.312941	-2.330895

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	1.334968
F2	C25	1.334725
F3	C25	1.338202
O4	C15	1.222569
O5	C16	1.298837
O5	H48	1.004640
O6	C18	1.238149
O7	C22	1.404438
O7	C26	1.410551
O8	C28	1.408544
O8	C27	1.408523
N9	C20	1.320826
N9	C24	1.325569
C10	C15	1.511662
C10	C12	1.524089
C10	H29	1.089880
C10	C13	1.547757
C11	C16	1.489592
C11	H30	1.089824
C11	C14	1.547647
C11	C12	1.524642
C12	H32	1.091041
C12	H31	1.091644
C13	H34	1.090193
C13	C14	1.540630
C13	H33	1.089592
C14	H35	1.089889
C14	H36	1.089694
C15	C17	1.461485
C16	C17	1.390546
C17	C18	1.445436
C18	C19	1.494099
C19	C20	1.399552
C19	C21	1.383142
C20	C22	1.499294
C21	H37	1.082283
C21	C23	1.387059
C22	H38	1.095640
C22	H39	1.098948
C23	C24	1.378628
C23	H40	1.080147
C24	C25	1.503062
C26	H42	1.097951
C26	H41	1.098580
C26	C27	1.514822
C27	H44	1.098676
C27	H43	1.098061
C28	H47	1.095856
C28	H45	1.089581
C28	H46	1.096042

Solvation input


CPCM Dielectric	-0.04613646Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65651088	Eh
Nuclear Repulsion	2839.39397318	Eh
Electronic Energy	-4306.05048406	Eh
One Electron Energy	-7657.39900625	Eh
Two Electron Energy	3351.34852219	Eh
Potential Energy	-2927.48693584	Eh
Kinetic Energy	1460.83042496	Eh
Virial Ratio	2.00398820
Dispersion correction	-0.027274585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.94299	-48.86800	4.07499
y	27.60993	-26.97796	0.63197
z	5.68477	-6.23016	-0.54540
μ [Debye]			10.57290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65651088	Eh
Final Single Point Energy	-1466.68378547
CPCM Dielectric	-0.04613646	Eh
Nuclear Repulsion	2839.39397318	Eh
Dispersion correction	-0.027274585	Eh

Report data

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