bicyclopyrone_CONF859_water

Title:	bicyclopyrone_CONF859_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376945
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_CONF859_water
F	-4.721303	-3.350016	0.894887
F	-5.442386	-1.368418	1.327702
F	-5.056022	-1.951343	-0.705004
O	0.772509	-1.554923	-1.085668
O	3.047694	1.211835	1.958574
O	0.540839	1.154920	2.034358
O	-0.273818	1.659469	-0.844398
O	2.044218	4.374958	-1.500979
N	-2.980855	-0.399171	0.080855
C	3.154932	-1.529894	-1.061792
C	4.277943	-0.170072	0.482832
C	4.143678	-1.637603	0.093643
C	3.715395	-0.346547	-1.889690
C	4.496652	0.519981	-0.884581
C	1.789513	-1.147331	-0.543792
C	2.977839	0.290613	1.043754
C	1.769513	-0.213891	0.579788
C	0.545648	0.258148	1.181745
C	-0.756318	-0.424099	0.912616
C	-1.790930	0.167927	0.186088
C	-0.993897	-1.643823	1.523461
C	-1.623878	1.485226	-0.510530
C	-2.242610	-2.234807	1.412982
C	-3.199846	-1.556625	0.683725
C	-4.607274	-2.066869	0.546263
C	0.069311	3.000111	-1.124266
C	1.582806	3.066073	-1.255732
C	1.826002	4.825520	-2.821159
H	3.062759	-2.440697	-1.652879
H	5.078737	0.041513	1.191144
H	3.797929	-2.273332	0.910248
H	5.102620	-2.024977	-0.253798
H	4.376099	-0.734477	-2.664327
H	2.927548	0.211668	-2.397386
H	4.180320	1.563177	-0.884373
H	5.564129	0.509131	-1.103696
H	-0.211677	-2.134509	2.089221
H	-2.266352	1.511485	-1.398010
H	-1.972007	2.285595	0.157531
H	-2.440745	-3.184656	1.888503
H	-0.261186	3.661723	-0.313530
H	-0.428392	3.332993	-2.043564
H	2.036187	2.749097	-0.314158
H	1.922243	2.375374	-2.040031
H	2.365860	5.764038	-2.944009
H	2.205037	4.112012	-3.561466
H	0.770316	5.013413	-3.039783
H	2.111249	1.460621	2.209963

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	1.334544
F2	C25	1.340109
F3	C25	1.334313
O4	C15	1.222317
O5	C16	1.300164
O5	H48	1.001010
O6	C18	1.237405
O7	C22	1.401603
O7	C26	1.411873
O8	C28	1.411913
O8	C27	1.409336
N9	C20	1.322345
N9	C24	1.323295
C10	C15	1.509651
C10	C13	1.549143
C10	H29	1.089698
C10	C12	1.524549
C11	C16	1.489005
C11	H30	1.089837
C11	C12	1.524186
C11	C14	1.547199
C12	H31	1.091118
C12	H32	1.091029
C13	H33	1.089533
C13	H34	1.090900
C13	C14	1.539960
C14	H36	1.089787
C14	H35	1.090103
C15	C17	1.460870
C16	C17	1.389187
C17	C18	1.443267
C18	C19	1.494325
C19	C20	1.395980
C19	C21	1.384667
C20	C22	1.499486
C21	C23	1.385912
C21	H37	1.082924
C22	H39	1.099131
C22	H38	1.095939
C23	H40	1.080551
C23	C24	1.381321
C24	C25	1.503362
C26	C27	1.520625
C26	H42	1.097100
C26	H41	1.097384
C27	H44	1.098821
C27	H43	1.092058
C28	H45	1.089658
C28	H46	1.095817
C28	H47	1.094337

Solvation input


CPCM Dielectric	-0.04863437Eh
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	-1466.65479749	Eh
Nuclear Repulsion	2842.94728580	Eh
Electronic Energy	-4309.60208329	Eh
One Electron Energy	-7664.94507027	Eh
Two Electron Energy	3355.34298698	Eh
Potential Energy	-2927.49532831	Eh
Kinetic Energy	1460.84053082	Eh
Virial Ratio	2.00398008
Dispersion correction	-0.027678419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.26680	-46.68305	3.58375
y	26.45218	-26.30706	0.14512
z	-16.77589	16.67742	-0.09847
μ [Debye]			9.12006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65479749	Eh
Final Single Point Energy	-1466.68247591
CPCM Dielectric	-0.04863437	Eh
Nuclear Repulsion	2842.9472858	Eh
Dispersion correction	-0.027678419	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License