bicyclopyrone_CONF1478_water

Title:	bicyclopyrone_CONF1478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377026
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_CONF1478_water
F	-5.278863	-2.334729	-1.117704
F	-4.341715	-3.084291	0.668858
F	-5.312069	-1.168383	0.688604
O	3.033293	1.380775	-1.795445
O	0.736742	-2.000940	0.535210
O	0.570235	1.222722	-2.088009
O	-0.277984	1.898890	0.827717
O	2.155989	3.385938	0.510518
N	-2.695143	-0.582111	0.490492
C	4.217073	-0.042647	-0.322494
C	3.070097	-1.686933	0.897207
C	4.170394	-1.557369	-0.151967
C	4.250041	0.454121	1.141009
C	3.440651	-0.593359	1.928331
C	2.941202	0.402109	-0.949545
C	1.736840	-1.348560	0.275790
C	1.724776	-0.196039	-0.626441
C	0.524785	0.327791	-1.233402
C	-0.819399	-0.251740	-0.929323
C	-1.510237	-0.040263	0.268591
C	-1.433316	-1.000370	-1.918102
C	-0.952779	0.798462	1.379222
C	-2.676412	-1.567485	-1.679459
C	-3.250724	-1.336430	-0.445973
C	-4.555690	-1.975894	-0.054082
C	0.269844	2.747677	1.814254
C	1.005621	3.880862	1.153697
C	2.901024	4.396242	-0.126211
H	5.060744	0.319777	-0.909183
H	3.005400	-2.677974	1.345211
H	3.960982	-2.095099	-1.078021
H	5.121252	-1.920217	0.241386
H	5.289207	0.473963	1.468655
H	3.859560	1.464424	1.251457
H	2.559862	-0.165283	2.409748
H	4.045781	-1.037585	2.717966
H	-0.940234	-1.165777	-2.867357
H	-1.776023	1.116794	2.028900
H	-0.277049	0.190507	1.998789
H	-3.156934	-2.165815	-2.440039
H	0.946975	2.189985	2.475820
H	-0.524213	3.168375	2.443514
H	0.346795	4.395333	0.440962
H	1.272773	4.612859	1.926877
H	2.348858	4.851456	-0.955738
H	3.186599	5.193655	0.568898
H	3.811050	3.947906	-0.522023
H	2.105561	1.576476	-2.131353

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	1.335303
F2	C25	1.340512
F3	C25	1.332579
O4	C15	1.296848
O4	H48	1.005893
O5	C16	1.221922
O6	C18	1.238273
O7	C22	1.403726
O7	C26	1.412023
O8	C28	1.407556
O8	C27	1.407827
N9	C20	1.321681
N9	C24	1.324626
C10	H29	1.089649
C10	C12	1.525005
C10	C15	1.489580
C10	C13	1.545868
C11	C16	1.509381
C11	C14	1.548041
C11	H30	1.089521
C11	C12	1.525846
C12	H32	1.091108
C12	H31	1.091138
C13	H34	1.088754
C13	H33	1.089776
C13	C14	1.540196
C14	H36	1.089515
C14	H35	1.091238
C15	C17	1.393510
C16	C17	1.463718
C17	C18	1.443183
C18	C19	1.495042
C19	C20	1.398920
C19	C21	1.383844
C20	C22	1.499240
C21	H37	1.082393
C21	C23	1.387032
C22	H39	1.100038
C22	H38	1.095969
C23	C24	1.380112
C23	H40	1.080455
C24	C25	1.505134
C26	H41	1.098725
C26	H42	1.097033
C26	C27	1.503932
C27	H44	1.097724
C27	H43	1.098510
C28	H46	1.095718
C28	H45	1.095546
C28	H47	1.088953

Solvation input


CPCM Dielectric	-0.04650937Eh
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	-1466.65820311	Eh
Nuclear Repulsion	2881.98940203	Eh
Electronic Energy	-4348.64760514	Eh
One Electron Energy	-7744.43925703	Eh
Two Electron Energy	3395.79165189	Eh
Potential Energy	-2927.49888028	Eh
Kinetic Energy	1460.84067718	Eh
Virial Ratio	2.00398231
Dispersion correction	-0.028314494	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.69459	-47.98027	3.71433
y	27.07274	-25.76681	1.30594
z	9.72968	-9.52457	0.20511
μ [Debye]			10.02119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65820311	Eh
Final Single Point Energy	-1466.6865176
CPCM Dielectric	-0.04650937	Eh
Nuclear Repulsion	2881.98940203	Eh
Dispersion correction	-0.028314494	Eh

Report data

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