bicyclopyrone_CONF1644_octanol

Title:	bicyclopyrone_CONF1644_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377107
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_CONF1644_octanol
F	-5.486097	-1.396747	-1.206373
F	-4.776016	-3.387788	-0.795718
F	-5.088937	-1.998921	0.818544
O	2.937967	1.240173	-1.975330
O	0.787649	-1.530078	1.149142
O	0.442217	1.130608	-2.001085
O	-0.341379	1.676016	0.856867
O	1.799052	4.443659	1.595799
N	-3.029097	-0.437359	0.002142
C	4.230611	-0.092799	-0.508327
C	3.168945	-1.439064	1.091979
C	4.134830	-1.553591	-0.082690
C	4.470719	0.629567	0.837673
C	3.722242	-0.224795	1.878310
C	2.907826	0.332318	-1.047907
C	1.783259	-1.105354	0.589097
C	1.722290	-0.192079	-0.551998
C	0.477660	0.246340	-1.138109
C	-0.808833	-0.452637	-0.837851
C	-1.845869	0.138679	-0.114410
C	-1.038489	-1.686367	-1.423144
C	-1.693533	1.464386	0.570467
C	-2.280820	-2.287912	-1.298304
C	-3.242764	-1.603977	-0.581389
C	-4.651561	-2.108451	-0.436898
C	-0.023716	3.014155	1.160944
C	1.485636	3.130660	1.208268
C	3.182213	4.683797	1.623822
H	5.009511	0.117731	-1.241591
H	3.109602	-2.336519	1.707718
H	3.785299	-2.216021	-0.876560
H	5.109479	-1.914701	0.250619
H	5.542972	0.639005	1.034690
H	4.141697	1.669072	0.820805
H	2.933163	0.331028	2.387007
H	4.403536	-0.578921	2.651962
H	-0.254743	-2.180255	-1.983505
H	-2.089158	2.251431	-0.087889
H	-2.309116	1.471923	1.478076
H	-2.471239	-3.247914	-1.756199
H	-0.457344	3.306704	2.126245
H	-0.428494	3.692661	0.398687
H	1.897692	2.400671	1.919955
H	1.906798	2.901189	0.219329
H	3.337525	5.717935	1.932058
H	3.701685	4.032849	2.337675
H	3.646318	4.547839	0.639258
H	1.988007	1.460022	-2.213346

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	1.339800
F2	C25	1.334520
F3	C25	1.333952
O4	H48	1.003698
O4	C15	1.298161
O5	C16	1.218721
O6	C18	1.236088
O7	C22	1.398261
O7	C26	1.408541
O8	C28	1.404132
O8	C27	1.404413
N9	C24	1.321802
N9	C20	1.321148
C10	C13	1.546344
C10	C12	1.524550
C10	H29	1.090268
C10	C15	1.490514
C11	C16	1.511416
C11	C14	1.548839
C11	H30	1.089992
C11	C12	1.525089
C12	H32	1.091529
C12	H31	1.091428
C13	H33	1.090244
C13	H34	1.090464
C13	C14	1.540480
C14	H36	1.090002
C14	H35	1.091035
C15	C17	1.387953
C16	C17	1.462835
C17	C18	1.443898
C18	C19	1.494586
C19	C21	1.384702
C19	C20	1.395874
C20	C22	1.499921
C21	H37	1.082676
C21	C23	1.385939
C22	H39	1.096701
C22	H38	1.099723
C23	H40	1.080524
C23	C24	1.380967
C24	C25	1.503356
C26	C27	1.514581
C26	H41	1.097918
C26	H42	1.097839
C27	H43	1.099624
C27	H44	1.099106
C28	H45	1.090217
C28	H46	1.096891
C28	H47	1.096925

Solvation input


CPCM Dielectric	-0.03894414Eh
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	-1466.66145943	Eh
Nuclear Repulsion	2846.32633668	Eh
Electronic Energy	-4312.98779611	Eh
One Electron Energy	-7671.36017494	Eh
Two Electron Energy	3358.37237882	Eh
Potential Energy	-2927.52877948	Eh
Kinetic Energy	1460.86732006	Eh
Virial Ratio	2.00396623
Dispersion correction	-0.027942921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.67375	-50.48795	4.18579
y	26.71200	-26.61791	0.09409
z	12.32411	-12.85683	-0.53271
μ [Debye]			10.72793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66145943	Eh
Final Single Point Energy	-1466.68940235
CPCM Dielectric	-0.03894414	Eh
Nuclear Repulsion	2846.32633668	Eh
Dispersion correction	-0.027942921	Eh

Report data

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