bicyclopyrone_CONF529_octanol

Title:	bicyclopyrone_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377094
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_CONF529_octanol
F	-5.415488	-0.790920	0.163398
F	-4.559158	-2.380485	-0.997573
F	-4.992734	-2.686699	1.090442
O	0.920664	-2.181064	-0.360864
O	3.160384	1.449004	1.619863
O	0.730744	1.165404	2.076832
O	0.140495	1.599359	-1.002070
O	1.073130	4.463082	-1.394418
N	-2.555730	-0.637295	-0.424472
C	3.229119	-1.814142	-0.837630
C	4.348296	-0.036211	0.211321
C	4.367131	-1.560132	0.147643
C	3.504851	-0.782975	-1.958656
C	4.291530	0.356868	-1.282616
C	1.907598	-1.488137	-0.181026
C	3.081188	0.393335	0.869635
C	1.889232	-0.286894	0.654498
C	0.686847	0.236431	1.260630
C	-0.664147	-0.339996	0.981880
C	-1.338722	-0.162585	-0.232127
C	-1.321111	-0.995760	2.007578
C	-0.710541	0.557846	-1.397211
C	-2.593032	-1.507713	1.793367
C	-3.154883	-1.306553	0.549108
C	-4.534549	-1.798952	0.202885
C	-0.539580	2.774521	-0.603101
C	0.445931	3.875814	-0.281071
C	2.154016	3.740136	-1.932748
H	3.191044	-2.836985	-1.212101
H	5.199803	0.404292	0.730384
H	4.223465	-2.039371	1.117744
H	5.317360	-1.908158	-0.261523
H	4.100374	-1.254263	-2.740626
H	2.586449	-0.432780	-2.432812
H	3.842112	1.337156	-1.441751
H	5.312225	0.410421	-1.662815
H	-0.841140	-1.130973	2.968602
H	-0.106805	-0.150860	-1.971702
H	-1.507184	0.909908	-2.063199
H	-3.111055	-2.032792	2.582893
H	-1.148597	2.593358	0.292874
H	-1.224692	3.105185	-1.394840
H	-0.116273	4.672577	0.212855
H	1.189872	3.514520	0.442362
H	2.822786	3.365047	-1.148475
H	1.841429	2.895506	-2.552682
H	2.727331	4.422059	-2.562370
H	2.245084	1.612979	2.002462

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	1.339306
F2	C25	1.334124
F3	C25	1.336333
O4	C15	1.219233
O5	C16	1.297517
O5	H48	1.005507
O6	C18	1.237378
O7	C26	1.415162
O7	C22	1.401837
O8	C28	1.407396
O8	C27	1.406344
N9	C20	1.320399
N9	C24	1.324669
C10	C13	1.547912
C10	H29	1.089902
C10	C15	1.511233
C10	C12	1.526550
C11	C14	1.545827
C11	C12	1.525367
C11	C16	1.491124
C11	H30	1.090199
C12	H32	1.091547
C12	H31	1.091515
C13	C14	1.541148
C13	H33	1.090063
C13	H34	1.091294
C14	H35	1.090076
C14	H36	1.090522
C15	C17	1.463360
C16	C17	1.389156
C17	C18	1.444643
C18	C19	1.495043
C19	C20	1.400121
C19	C21	1.383360
C20	C22	1.507001
C21	C23	1.387719
C21	H37	1.082692
C22	H38	1.093984
C22	H39	1.096416
C23	H40	1.080466
C23	C24	1.379972
C24	C25	1.505259
C26	C27	1.512541
C26	H41	1.098405
C26	H42	1.097984
C27	H43	1.093100
C27	H44	1.098789
C28	H45	1.096827
C28	H47	1.090932
C28	H46	1.093357

Solvation input


CPCM Dielectric	-0.03568382Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66119196	Eh
Nuclear Repulsion	2881.44793422	Eh
Electronic Energy	-4348.10912618	Eh
One Electron Energy	-7741.28716938	Eh
Two Electron Energy	3393.17804320	Eh
Potential Energy	-2927.49350464	Eh
Kinetic Energy	1460.83231268	Eh
Virial Ratio	2.00399011
Dispersion correction	-0.029231474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.47477	-45.23089	3.24388
y	21.91553	-21.89063	0.02491
z	-10.73267	11.36681	0.63413
μ [Debye]			8.40160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66119196	Eh
Final Single Point Energy	-1466.69042343
CPCM Dielectric	-0.03568382	Eh
Nuclear Repulsion	2881.44793422	Eh
Dispersion correction	-0.029231474	Eh

Report data

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