bicyclopyrone_CONF1068_octanol

Title:	bicyclopyrone_CONF1068_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377149
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_CONF1068_octanol
F	5.038789	1.658749	1.079677
F	5.426529	1.490576	-1.028038
F	4.624825	3.319429	-0.224019
O	-0.839009	1.439822	1.321974
O	-2.925640	-1.410860	-1.769825
O	-0.500135	-1.176819	-1.903358
O	0.375347	-1.946110	0.905496
O	-2.301130	-3.155987	0.893507
N	2.987183	0.228122	0.087204
C	-3.217524	1.293408	1.276224
C	-4.270076	-0.185916	-0.228285
C	-4.070330	0.026818	1.269341
C	-3.928881	2.195459	0.242476
C	-4.640847	1.229321	-0.725411
C	-1.826584	0.967824	0.787143
C	-2.963976	-0.580975	-0.847433
C	-1.760334	0.060055	-0.362197
C	-0.560848	-0.296168	-0.955948
C	0.743977	0.345146	-0.676399
C	1.803334	-0.338417	-0.075919
C	0.959040	1.637336	-1.125902
C	1.671747	-1.749867	0.415863
C	2.204201	2.219876	-0.963096
C	3.179874	1.462865	-0.343198
C	4.573077	1.989427	-0.124629
C	0.125432	-3.285217	1.270776
C	-1.275607	-3.407902	1.823498
C	-2.524094	-4.205878	-0.016153
H	-3.140515	1.764709	2.256097
H	-5.024546	-0.931216	-0.480218
H	-3.602925	-0.821308	1.772210
H	-5.030579	0.212116	1.754972
H	-4.651130	2.827030	0.760120
H	-3.236331	2.866544	-0.267593
H	-4.363489	1.391554	-1.767659
H	-5.723293	1.346075	-0.666041
H	0.160890	2.189989	-1.604366
H	1.895405	-2.442067	-0.409847
H	2.430058	-1.925994	1.188710
H	2.384390	3.226995	-1.310456
H	0.823000	-3.607832	2.055510
H	0.281143	-3.956031	0.414711
H	-1.376896	-4.411498	2.258385
H	-1.405732	-2.690108	2.637651
H	-3.436516	-3.983810	-0.568805
H	-1.712007	-4.328526	-0.740654
H	-2.665267	-5.164456	0.497800
H	-1.460233	-1.495458	-2.063789

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	1.332887
F2	C25	1.339172
F3	C25	1.334714
O4	C15	1.218249
O5	C16	1.241364
O6	C18	1.294920
O6	H48	1.024235
O7	C22	1.399609
O7	C26	1.410353
O8	C28	1.406935
O8	C27	1.407140
N9	C24	1.321728
N9	C20	1.322526
C10	C12	1.526950
C10	C13	1.545432
C10	H29	1.090049
C10	C15	1.509940
C11	C12	1.525791
C11	H30	1.090031
C11	C16	1.498437
C11	C14	1.545154
C12	H32	1.091902
C12	H31	1.091175
C13	H33	1.090175
C13	H34	1.090940
C13	C14	1.541792
C14	H35	1.090655
C14	H36	1.090342
C15	C17	1.466089
C16	C17	1.447456
C17	C18	1.384992
C18	C19	1.480540
C19	C21	1.384940
C19	C20	1.396450
C20	C22	1.500452
C21	C23	1.384299
C21	H37	1.082311
C22	H39	1.096973
C22	H38	1.100437
C23	H40	1.080470
C23	C24	1.381766
C24	C25	1.505342
C26	C27	1.511113
C26	H41	1.098403
C26	H42	1.098674
C27	H43	1.098449
C27	H44	1.093163
C28	H47	1.096790
C28	H46	1.095185
C28	H45	1.089611

Solvation input


CPCM Dielectric	-0.03630709Eh
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	-1466.66126125	Eh
Nuclear Repulsion	2879.75001499	Eh
Electronic Energy	-4346.41127624	Eh
One Electron Energy	-7739.44465468	Eh
Two Electron Energy	3393.03337845	Eh
Potential Energy	-2927.53237114	Eh
Kinetic Energy	1460.87110989	Eh
Virial Ratio	2.00396349
Dispersion correction	-0.028272581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.54130	48.04511	-2.49619
y	-24.72621	23.78339	-0.94282
z	5.41195	-5.83819	-0.42624
μ [Debye]			6.86830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66126125	Eh
Final Single Point Energy	-1466.68953383
CPCM Dielectric	-0.03630709	Eh
Nuclear Repulsion	2879.75001499	Eh
Dispersion correction	-0.028272581	Eh

Report data

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