bicyclopyrone_CONF680_water

Title:	bicyclopyrone_CONF680_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376977
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_CONF680_water
F	-4.721385	-2.995396	0.505380
F	-5.345093	-1.181558	1.479212
F	-5.043823	-1.207827	-0.647602
O	0.818469	-1.185457	-1.278064
O	3.307312	0.864023	2.142298
O	0.840794	0.940288	2.308974
O	-0.460766	2.414182	-0.112169
O	1.632329	2.613103	-2.004719
N	-2.925031	0.040570	0.617041
C	3.182457	-1.424485	-1.242441
C	4.411898	-0.320131	0.416758
C	4.179810	-1.724568	-0.131678
C	3.839166	-0.226659	-1.963819
C	4.610469	0.528700	-0.865256
C	1.857424	-0.974694	-0.670054
C	3.161643	0.121727	1.090292
C	1.908453	-0.229158	0.587863
C	0.743085	0.193128	1.324160
C	-0.615138	-0.334542	1.016962
C	-1.700779	0.515386	0.780201
C	-0.845186	-1.696658	1.105095
C	-1.546759	2.013785	0.684527
C	-2.132729	-2.185443	0.950971
C	-3.130547	-1.264992	0.705375
C	-4.564666	-1.671403	0.510333
C	-0.668547	2.197312	-1.495723
C	0.312343	3.015500	-2.290708
C	2.576518	3.329412	-2.766825
H	3.000532	-2.261803	-1.916153
H	5.249257	-0.235440	1.108623
H	3.811270	-2.426685	0.617860
H	5.105292	-2.127768	-0.545386
H	4.523412	-0.608558	-2.721280
H	3.111236	0.398451	-2.479425
H	4.265931	1.554876	-0.735683
H	5.675126	0.576540	-1.090465
H	-0.030586	-2.380372	1.305649
H	-2.489027	2.429641	0.311005
H	-1.382624	2.430309	1.680602
H	-2.325266	-3.245945	1.019165
H	-1.676979	2.512903	-1.790191
H	-0.577158	1.134812	-1.749302
H	0.079367	2.875672	-3.355030
H	0.176198	4.083749	-2.072500
H	2.442795	3.166462	-3.842257
H	2.519029	4.407851	-2.578816
H	3.571733	2.985830	-2.486857
H	2.383583	1.110179	2.462888

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	1.333245
F2	C25	1.337064
F3	C25	1.336154
O4	C15	1.222098
O5	C16	1.295739
O5	H48	1.008289
O6	C18	1.240022
O7	C26	1.415778
O7	C22	1.405142
O8	C28	1.409041
O8	C27	1.409282
N9	C24	1.324587
N9	C20	1.323202
C10	C13	1.544811
C10	C15	1.511837
C10	H29	1.089994
C10	C12	1.522681
C11	C16	1.487287
C11	C12	1.525480
C11	H30	1.089504
C11	C14	1.550324
C12	H32	1.090982
C12	H31	1.091145
C13	H33	1.089856
C13	C14	1.540233
C13	H34	1.089263
C14	H35	1.090199
C14	H36	1.089267
C15	C17	1.463142
C16	C17	1.395006
C17	C18	1.441715
C18	C19	1.489153
C19	C21	1.384214
C19	C20	1.398946
C20	C22	1.509329
C21	C23	1.385797
C21	H37	1.082248
C22	H39	1.092061
C22	H38	1.095593
C23	H40	1.079993
C23	C24	1.379561
C24	C25	1.503299
C26	H41	1.096925
C26	H42	1.096157
C26	C27	1.504519
C27	H43	1.098458
C27	H44	1.098775
C28	H47	1.089442
C28	H46	1.096213
C28	H45	1.095896

Solvation input


CPCM Dielectric	-0.04761337Eh
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	-1466.65886993	Eh
Nuclear Repulsion	2869.78896177	Eh
Electronic Energy	-4336.44783169	Eh
One Electron Energy	-7719.88772778	Eh
Two Electron Energy	3383.43989609	Eh
Potential Energy	-2927.50544904	Eh
Kinetic Energy	1460.84657912	Eh
Virial Ratio	2.00397871
Dispersion correction	-0.027595326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.39411	-45.85866	3.53545
y	20.30182	-20.71555	-0.41373
z	-19.10703	18.39119	-0.71584
μ [Debye]			9.22887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65886993	Eh
Final Single Point Energy	-1466.68646525
CPCM Dielectric	-0.04761337	Eh
Nuclear Repulsion	2869.78896177	Eh
Dispersion correction	-0.027595326	Eh

Report data

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