bicyclopyrone_CONF749_water

Title:	bicyclopyrone_CONF749_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376962
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_CONF749_water
F	-4.686541	-2.794759	0.403623
F	-5.220170	-1.148991	1.680974
F	-5.032089	-0.845780	-0.437575
O	0.802954	-0.856259	-1.381129
O	3.534715	0.533885	2.177733
O	1.067275	0.769437	2.433970
O	-0.219519	2.477246	0.308762
O	0.765588	3.009436	-3.142390
N	-2.805441	0.160474	0.826339
C	3.140970	-1.298950	-1.452369
C	4.493525	-0.550043	0.306925
C	4.115745	-1.840248	-0.414068
C	3.904979	-0.080450	-2.021035
C	4.778325	0.428609	-0.859553
C	1.870359	-0.821379	-0.785764
C	3.298574	-0.073104	1.055616
C	2.011739	-0.260301	0.556983
C	0.896121	0.135578	1.384693
C	-0.492636	-0.317591	1.085965
C	-1.561090	0.579734	0.986069
C	-0.762316	-1.674393	1.040307
C	-1.350505	2.072072	1.038223
C	-2.069806	-2.108411	0.888773
C	-3.048566	-1.141004	0.782623
C	-4.500872	-1.489565	0.605148
C	-0.434698	2.473758	-1.089674
C	0.885477	2.840556	-1.748745
C	0.594542	1.807104	-3.862237
H	2.873546	-2.014826	-2.229560
H	5.337441	-0.642287	0.990211
H	3.685247	-2.594847	0.245812
H	4.992039	-2.273887	-0.898309
H	4.525885	-0.415585	-2.851640
H	3.238271	0.686771	-2.414408
H	4.567540	1.464370	-0.592740
H	5.837759	0.373292	-1.107648
H	0.038210	-2.397472	1.131161
H	-2.259830	2.567260	0.680905
H	-1.199292	2.386382	2.073583
H	-2.291708	-3.164729	0.851667
H	-1.204443	3.207689	-1.360262
H	-0.788479	1.492607	-1.427425
H	1.232552	3.796273	-1.348807
H	1.647872	2.088073	-1.506286
H	-0.368987	1.325319	-3.670545
H	0.640848	2.052144	-4.923088
H	1.388110	1.084603	-3.643927
H	2.651148	0.820213	2.557332

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	1.333648
F2	C25	1.338201
F3	C25	1.335635
O4	C15	1.222714
O5	C16	1.297438
O5	H48	1.003379
O6	C18	1.237761
O7	C26	1.414898
O7	C22	1.405492
O8	C27	1.408950
O8	C28	1.411750
N9	C20	1.322763
N9	C24	1.324713
C10	C15	1.512246
C10	C13	1.546555
C10	H29	1.089963
C10	C12	1.523568
C11	C16	1.488596
C11	C12	1.525509
C11	H30	1.089763
C11	C14	1.549045
C12	H31	1.090958
C12	H32	1.091065
C13	H33	1.089837
C13	C14	1.539777
C13	H34	1.089894
C14	H35	1.090147
C14	H36	1.089501
C15	C17	1.462110
C16	C17	1.392703
C17	C18	1.444447
C18	C19	1.491056
C19	C20	1.398844
C19	C21	1.384097
C20	C22	1.508025
C21	H37	1.082562
C21	C23	1.385952
C22	H39	1.092532
C22	H38	1.095335
C23	H40	1.080012
C23	C24	1.380259
C24	C25	1.504056
C26	C27	1.520453
C26	H41	1.097442
C26	H42	1.096309
C27	H44	1.098300
C27	H43	1.092614
C28	H46	1.089768
C28	H45	1.094190
C28	H47	1.095179

Solvation input


CPCM Dielectric	-0.04532947Eh
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	-1466.65591978	Eh
Nuclear Repulsion	2870.86024132	Eh
Electronic Energy	-4337.51616110	Eh
One Electron Energy	-7720.19184853	Eh
Two Electron Energy	3382.67568743	Eh
Potential Energy	-2927.48741763	Eh
Kinetic Energy	1460.83149785	Eh
Virial Ratio	2.00398706
Dispersion correction	-0.028637465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.46923	-42.80131	3.66792
y	13.74799	-15.58108	-1.83309
z	-19.73990	19.62612	-0.11378
μ [Debye]			10.42657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65591978	Eh
Final Single Point Energy	-1466.68455724
CPCM Dielectric	-0.04532947	Eh
Nuclear Repulsion	2870.86024132	Eh
Dispersion correction	-0.028637465	Eh

Report data

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