bicyclopyrone_CONF1363_octanol

Title:	bicyclopyrone_CONF1363_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377141
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_CONF1363_octanol
F	4.613646	2.335260	1.229532
F	5.493898	1.151569	-0.330550
F	4.768195	3.129014	-0.766793
O	-0.800468	1.763100	0.874785
O	-2.946213	-1.538936	-1.687871
O	-0.534050	-1.270901	-1.976928
O	0.496556	-2.076681	0.776901
O	-1.742510	-3.858431	0.197026
N	2.719717	0.570479	0.505619
C	-3.144576	1.416399	1.114143
C	-4.222928	-0.266378	-0.129551
C	-3.924006	0.120055	1.315184
C	-3.980169	2.165078	0.049168
C	-4.713305	1.064622	-0.742761
C	-1.776809	1.109317	0.550411
C	-2.945363	-0.666592	-0.806276
C	-1.726765	0.019819	-0.428224
C	-0.549672	-0.369310	-1.050874
C	0.772345	0.256946	-0.810083
C	1.553544	-0.016533	0.317582
C	1.268384	1.129492	-1.762312
C	1.114829	-0.975254	1.382943
C	2.493130	1.746889	-1.553487
C	3.165799	1.438267	-0.389014
C	4.513592	2.023459	-0.062417
C	-0.027850	-2.989683	1.714553
C	-0.618544	-4.172548	0.983995
C	-2.941725	-3.787706	0.929154
H	-3.017974	2.002458	2.024583
H	-4.951277	-1.069855	-0.241767
H	-3.367985	-0.642481	1.865219
H	-4.852203	0.309599	1.857796
H	-4.691321	2.821192	0.551492
H	-3.364277	2.801297	-0.588004
H	-4.533993	1.121459	-1.816946
H	-5.792015	1.134789	-0.600035
H	0.697390	1.351498	-2.654807
H	1.992079	-1.274272	1.969196
H	0.430269	-0.463293	2.075246
H	2.886997	2.439440	-2.283593
H	-0.774631	-2.499812	2.355452
H	0.765086	-3.359705	2.378668
H	0.135117	-4.595384	0.314016
H	-0.857213	-4.945654	1.726132
H	-2.952357	-2.973145	1.662181
H	-3.756681	-3.620942	0.225475
H	-3.144422	-4.722521	1.466633
H	-1.498521	-1.595346	-2.086736

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	1.332803
F2	C25	1.339062
F3	C25	1.335373
O4	C15	1.218972
O5	C16	1.240240
O6	C18	1.292550
O6	H48	1.023488
O7	C22	1.400960
O7	C26	1.409881
O8	C28	1.406816
O8	C27	1.407583
N9	C20	1.319053
N9	C24	1.323788
C10	C15	1.510920
C10	C12	1.525921
C10	H29	1.090135
C10	C13	1.546903
C11	C16	1.500100
C11	H30	1.090257
C11	C14	1.545334
C11	C12	1.525105
C12	H32	1.091744
C12	H31	1.092318
C13	H34	1.090911
C13	C14	1.541312
C13	H33	1.090207
C14	H35	1.090530
C14	H36	1.090371
C15	C17	1.465345
C16	C17	1.448815
C17	C18	1.387322
C18	C19	1.482534
C19	C20	1.398818
C19	C21	1.383521
C20	C22	1.498870
C21	C23	1.387368
C21	H37	1.082529
C22	H39	1.100005
C22	H38	1.096664
C23	H40	1.080654
C23	C24	1.379757
C24	C25	1.505211
C26	H41	1.099276
C26	H42	1.098505
C26	C27	1.510564
C27	H43	1.093466
C27	H44	1.097918
C28	H46	1.089554
C28	H45	1.095879
C28	H47	1.097200

Solvation input


CPCM Dielectric	-0.04021350Eh
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	-1466.66056491	Eh
Nuclear Repulsion	2875.51026493	Eh
Electronic Energy	-4342.17082984	Eh
One Electron Energy	-7730.38937829	Eh
Two Electron Energy	3388.21854845	Eh
Potential Energy	-2927.52143139	Eh
Kinetic Energy	1460.86086648	Eh
Virial Ratio	2.00397006
Dispersion correction	-0.028293758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.09945	49.03021	-3.06924
y	-22.71025	22.36765	-0.34259
z	9.49173	-8.79904	0.69269
μ [Debye]			8.04486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66056491	Eh
Final Single Point Energy	-1466.68885866
CPCM Dielectric	-0.0402135	Eh
Nuclear Repulsion	2875.51026493	Eh
Dispersion correction	-0.028293758	Eh

Report data

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