bicyclopyrone_CONF1148_octanol

Title:	bicyclopyrone_CONF1148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377144
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_CONF1148_octanol
F	4.951081	1.739366	-0.856030
F	4.584830	3.276530	0.605105
F	5.441461	1.399467	1.210084
O	-0.706433	1.592628	-0.996201
O	-3.101666	-1.250703	1.874903
O	-0.661979	-1.215088	2.088466
O	0.235196	-1.988056	-0.615646
O	-2.204722	-2.932610	-1.797340
N	2.914379	0.247413	0.037542
C	-3.088657	1.585257	-1.049833
C	-4.305672	0.213514	0.427178
C	-4.088420	1.687538	0.099362
C	-3.660403	0.439514	-1.921779
C	-4.530754	-0.402992	-0.969894
C	-1.740708	1.162039	-0.517443
C	-3.047499	-0.352050	1.019319
C	-1.778358	0.171652	0.562294
C	-0.625151	-0.308772	1.165369
C	0.721347	0.274272	0.943136
C	1.731055	-0.327130	0.190042
C	1.003132	1.473324	1.581096
C	1.585983	-1.663517	-0.476359
C	2.248216	2.056592	1.434789
C	3.161193	1.400109	0.630671
C	4.540092	1.958200	0.392027
C	0.007900	-3.364446	-0.821263
C	-1.479430	-3.635284	-0.819723
C	-1.989446	-3.376840	-3.115216
H	-2.965902	2.511056	-1.612048
H	-5.136136	0.018599	1.106356
H	-3.724257	2.276417	0.943860
H	-5.021912	2.138829	-0.242707
H	-4.256936	0.860842	-2.730812
H	-2.870101	-0.149889	-2.389540
H	-4.295377	-1.466004	-1.006257
H	-5.587755	-0.303834	-1.219301
H	0.247118	1.959171	2.184722
H	2.101655	-1.640716	-1.444437
H	2.113748	-2.404284	0.142797
H	2.476570	2.990933	1.926896
H	0.457510	-3.960751	-0.015811
H	0.475341	-3.696405	-1.757841
H	-1.619241	-4.720426	-0.924062
H	-1.902477	-3.347777	0.145881
H	-0.991019	-3.131415	-3.492577
H	-2.131825	-4.460144	-3.210880
H	-2.719304	-2.881183	-3.755451
H	-1.645404	-1.467792	2.205431

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	1.332084
F2	C25	1.336188
F3	C25	1.339353
O4	C15	1.218335
O5	C16	1.241988
O6	C18	1.294169
O6	H48	1.022088
O7	C22	1.396192
O7	C26	1.410103
O8	C27	1.405537
O8	C28	1.407296
N9	C24	1.319631
N9	C20	1.324240
C10	H29	1.090073
C10	C15	1.509808
C10	C13	1.549164
C10	C12	1.526642
C11	C12	1.525585
C11	H30	1.090388
C11	C14	1.543552
C11	C16	1.501164
C12	H32	1.091825
C12	H31	1.092049
C13	H34	1.091226
C13	H33	1.089910
C13	C14	1.540588
C14	H35	1.089366
C14	H36	1.090544
C15	C17	1.465645
C16	C17	1.447016
C17	C18	1.387225
C18	C19	1.484043
C19	C21	1.387127
C19	C20	1.395831
C20	C22	1.500355
C21	C23	1.382694
C21	H37	1.082575
C22	H39	1.100284
C22	H38	1.097093
C23	H40	1.080420
C23	C24	1.382426
C24	C25	1.506579
C26	C27	1.511789
C26	H42	1.098124
C26	H41	1.098400
C27	H44	1.092712
C27	H43	1.099075
C28	H46	1.096800
C28	H47	1.090078
C28	H45	1.095213

Solvation input


CPCM Dielectric	-0.03682179Eh
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	-1466.65909786	Eh
Nuclear Repulsion	2874.11543514	Eh
Electronic Energy	-4340.77453299	Eh
One Electron Energy	-7728.04441602	Eh
Two Electron Energy	3387.26988302	Eh
Potential Energy	-2927.50742601	Eh
Kinetic Energy	1460.84832815	Eh
Virial Ratio	2.00397767
Dispersion correction	-0.027949117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.69881	46.47616	-2.22265
y	-25.59200	24.57648	-1.01553
z	-14.98428	15.13715	0.15286
μ [Debye]			6.22343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65909786	Eh
Final Single Point Energy	-1466.68704697
CPCM Dielectric	-0.03682179	Eh
Nuclear Repulsion	2874.11543514	Eh
Dispersion correction	-0.027949117	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License