bicyclopyrone_CONF693_octanol

Title:	bicyclopyrone_CONF693_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377072
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_CONF693_octanol
F	-4.599082	-2.371265	1.329908
F	-5.423117	-0.905169	-0.007831
F	-4.947296	-2.871895	-0.734371
O	0.936182	-1.704047	1.088506
O	3.062238	1.333913	-1.802891
O	0.627051	0.983881	-2.062849
O	-0.140842	1.892577	0.797174
O	0.763389	4.730386	0.324643
N	-2.666715	-0.529339	0.596094
C	3.287719	-1.354350	1.260873
C	4.327240	0.193848	-0.161100
C	4.077839	-0.050972	1.322768
C	4.105880	-2.204814	0.259160
C	4.816168	-1.188133	-0.655688
C	1.912076	-1.091453	0.688953
C	3.022641	0.495973	-0.814281
C	1.845142	-0.111656	-0.394277
C	0.620961	0.235232	-1.077277
C	-0.697599	-0.375394	-0.722881
C	-1.469784	-0.012899	0.386838
C	-1.226493	-1.289494	-1.617131
C	-0.991254	0.968671	1.414529
C	-2.477657	-1.841035	-1.383802
C	-3.150271	-1.420030	-0.256129
C	-4.533857	-1.900997	0.082162
C	0.572991	2.701005	1.703815
C	1.451904	3.683180	0.963298
C	0.264503	4.439026	-0.959959
H	3.172748	-1.849347	2.225229
H	5.037282	0.992461	-0.376692
H	3.543753	0.765426	1.813450
H	5.024015	-0.196494	1.847259
H	4.832785	-2.802152	0.809877
H	3.480419	-2.905404	-0.295329
H	4.609531	-1.348760	-1.714070
H	5.898345	-1.236798	-0.532931
H	-0.664487	-1.588095	-2.493002
H	-1.857814	1.457671	1.875854
H	-0.473121	0.421851	2.215849
H	-2.894365	-2.559924	-2.074148
H	1.215496	2.082630	2.347408
H	-0.116490	3.242627	2.365840
H	2.107146	4.146426	1.706229
H	2.100232	3.146993	0.256687
H	-0.635798	3.818813	-0.943951
H	0.008754	5.387408	-1.434606
H	1.013422	3.942462	-1.587661
H	2.125162	1.402745	-2.169700

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	1.335019
F2	C25	1.338116
F3	C25	1.334279
O4	C15	1.219542
O5	C16	1.296557
O5	H48	1.008662
O6	C18	1.237685
O7	C26	1.408940
O7	C22	1.399261
O8	C28	1.408538
O8	C27	1.406618
N9	C24	1.324176
N9	C20	1.320281
C10	C12	1.525423
C10	C13	1.547936
C10	C15	1.512812
C10	H29	1.090056
C11	C12	1.524468
C11	C16	1.489934
C11	H30	1.090148
C11	C14	1.547107
C12	H31	1.092027
C12	H32	1.091566
C13	H33	1.090180
C13	H34	1.090636
C13	C14	1.541135
C14	H35	1.090263
C14	H36	1.090204
C15	C17	1.462146
C16	C17	1.390007
C17	C18	1.444105
C18	C19	1.495681
C19	C21	1.383832
C19	C20	1.399696
C20	C22	1.499540
C21	H37	1.082665
C21	C23	1.387102
C22	H39	1.099813
C22	H38	1.096753
C23	C24	1.378877
C23	H40	1.080289
C24	C25	1.503356
C26	H42	1.098643
C26	C27	1.511794
C26	H41	1.099733
C27	H44	1.098692
C27	H43	1.093565
C28	H46	1.090929
C28	H45	1.093372
C28	H47	1.096114

Solvation input


CPCM Dielectric	-0.03789124Eh
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	-1466.66108554	Eh
Nuclear Repulsion	2866.49069212	Eh
Electronic Energy	-4333.15177766	Eh
One Electron Energy	-7711.47213277	Eh
Two Electron Energy	3378.32035511	Eh
Potential Energy	-2927.52081009	Eh
Kinetic Energy	1460.85972456	Eh
Virial Ratio	2.00397120
Dispersion correction	-0.028502933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.56928	-45.60753	3.96174
y	20.85012	-21.22044	-0.37032
z	3.14371	-3.42436	-0.28065
μ [Debye]			10.13898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66108554	Eh
Final Single Point Energy	-1466.68958847
CPCM Dielectric	-0.03789124	Eh
Nuclear Repulsion	2866.49069212	Eh
Dispersion correction	-0.028502933	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License