bicyclopyrone_CONF843_water

Title:	bicyclopyrone_CONF843_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376950
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_CONF843_water
F	-5.161909	-2.795232	-1.023608
F	-4.425842	-2.935288	0.997975
F	-5.436654	-1.158944	0.340764
O	0.763880	-1.695871	0.984941
O	2.965776	1.258597	-1.933663
O	0.593377	0.695599	-2.407687
O	-0.395222	1.977482	0.310929
O	1.755214	4.820081	1.006816
N	-2.793402	-0.568904	0.322138
C	3.013139	-1.046581	1.429476
C	4.084001	0.465175	-0.004762
C	3.654320	0.336706	1.452374
C	4.040421	-1.891620	0.637226
C	4.779219	-0.890261	-0.270648
C	1.712071	-0.994632	0.661929
C	2.861541	0.547895	-0.851877
C	1.689247	-0.114359	-0.503637
C	0.522793	0.084793	-1.332695
C	-0.810397	-0.492473	-0.983806
C	-1.603872	-0.046876	0.078831
C	-1.320694	-1.471121	-1.818926
C	-1.158945	1.034482	1.016877
C	-2.566303	-2.020233	-1.555106
C	-3.250906	-1.534623	-0.460379
C	-4.578183	-2.104286	-0.042077
C	0.291515	2.870793	1.161006
C	1.144835	3.776181	0.283938
C	2.793944	4.394537	1.862936
H	2.815064	-1.460131	2.418131
H	4.730119	1.317694	-0.214274
H	2.977306	1.129200	1.778086
H	4.527584	0.348173	2.106376
H	4.730928	-2.359092	1.338535
H	3.567996	-2.697698	0.075298
H	4.758676	-1.171330	-1.323390
H	5.826868	-0.799575	0.015559
H	-0.745139	-1.825477	-2.664300
H	-2.039877	1.495216	1.477772
H	-0.574700	0.584805	1.832116
H	-2.966216	-2.795846	-2.191948
H	0.907064	2.310170	1.876814
H	-0.416886	3.475277	1.743217
H	1.898718	3.179703	-0.245490
H	0.509844	4.247633	-0.470068
H	3.525529	3.770450	1.336580
H	3.305584	5.285012	2.227542
H	2.429583	3.837042	2.730995
H	2.084852	1.201958	-2.414688

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	1.334745
F2	C25	1.339955
F3	C25	1.333121
O4	C15	1.222759
O5	C16	1.298547
O5	H48	1.005296
O6	C18	1.238416
O7	C22	1.403882
O7	C26	1.411468
O8	C28	1.411733
O8	C27	1.408844
N9	C20	1.321625
N9	C24	1.324483
C10	C15	1.511491
C10	C12	1.524835
C10	H29	1.089815
C10	C13	1.548244
C11	C16	1.489582
C11	H30	1.090024
C11	C14	1.546360
C11	C12	1.524590
C12	H32	1.091073
C12	H31	1.092009
C13	H34	1.090280
C13	C14	1.540382
C13	H33	1.089571
C14	H35	1.089811
C14	H36	1.089820
C15	C17	1.460803
C16	C17	1.390728
C17	C18	1.444858
C18	C19	1.494107
C19	C20	1.399056
C19	C21	1.384045
C20	C22	1.499075
C21	H37	1.082353
C21	C23	1.386603
C22	H38	1.095783
C22	H39	1.099166
C23	C24	1.379466
C23	H40	1.080312
C24	C25	1.503714
C26	H42	1.098273
C26	H41	1.097989
C26	C27	1.522212
C27	H44	1.092706
C27	H43	1.097461
C28	H47	1.094114
C28	H46	1.089798
C28	H45	1.096244

Solvation input


CPCM Dielectric	-0.04911083Eh
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	-1466.65474514	Eh
Nuclear Repulsion	2853.31836406	Eh
Electronic Energy	-4319.97310920	Eh
One Electron Energy	-7684.70113152	Eh
Two Electron Energy	3364.72802232	Eh
Potential Energy	-2927.48622007	Eh
Kinetic Energy	1460.83147493	Eh
Virial Ratio	2.00398627
Dispersion correction	-0.028463762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.56477	-49.42746	4.13730
y	24.21323	-24.25392	-0.04069
z	10.46428	-10.12198	0.34229
μ [Debye]			10.55263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65474514	Eh
Final Single Point Energy	-1466.6832089
CPCM Dielectric	-0.04911083	Eh
Nuclear Repulsion	2853.31836406	Eh
Dispersion correction	-0.028463762	Eh

Report data

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