bicyclopyrone_CONF22_octanol

Title:	bicyclopyrone_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377103
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_CONF22_octanol
F	5.021719	2.703376	0.925813
F	5.462570	0.826578	-0.031106
F	4.582915	2.423944	-1.163791
O	-0.988697	2.092002	-0.560387
O	-3.001874	-1.353681	1.904220
O	-0.573579	-1.205750	1.963789
O	-0.256387	-1.308744	-1.456243
O	-1.870625	-3.485749	-0.403816
N	2.559909	0.738667	-0.634088
C	-3.299577	1.601868	-0.893882
C	-4.337224	-0.068773	0.406887
C	-4.370055	1.439773	0.183622
C	-3.616290	0.448853	-1.876044
C	-4.335301	-0.624242	-1.035272
C	-1.936666	1.376027	-0.287059
C	-3.040567	-0.448353	1.055187
C	-1.838683	0.241551	0.633991
C	-0.625819	-0.235218	1.105431
C	0.717516	0.310232	0.796826
C	1.347486	0.244500	-0.451892
C	1.423856	0.857497	1.858382
C	0.719821	-0.337977	-1.691498
C	2.690201	1.381941	1.653058
C	3.200301	1.306937	0.373273
C	4.571847	1.824554	0.026335
C	0.236454	-2.625896	-1.304620
C	-0.919110	-3.590497	-1.437253
C	-1.588859	-4.297350	0.710897
H	-3.310621	2.577802	-1.379116
H	-5.163702	-0.453808	1.004404
H	-4.174955	2.021347	1.087120
H	-5.346202	1.741456	-0.201182
H	-4.266171	0.823639	-2.666846
H	-2.720509	0.063203	-2.364354
H	-3.862832	-1.604267	-1.102900
H	-5.368626	-0.748169	-1.360532
H	0.982047	0.902645	2.845600
H	0.246125	0.478675	-2.244772
H	1.526272	-0.717214	-2.330862
H	3.237302	1.823707	2.473327
H	0.755914	-2.751477	-0.345028
H	0.963002	-2.858442	-2.094404
H	-1.439426	-3.392305	-2.378938
H	-0.514620	-4.608649	-1.503815
H	-2.390966	-4.163931	1.436200
H	-1.553068	-5.359013	0.437885
H	-0.640921	-4.046687	1.199151
H	-1.542547	-1.475736	2.161850

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	1.335580
F2	C25	1.338896
F3	C25	1.332588
O4	C15	1.219005
O5	C16	1.241762
O6	C18	1.296703
O6	H48	1.025192
O7	C26	1.414486
O7	C22	1.396680
O8	C27	1.408668
O8	C28	1.407364
N9	C24	1.322047
N9	C20	1.321880
C10	H29	1.089964
C10	C13	1.547383
C10	C15	1.508895
C10	C12	1.527486
C11	C12	1.525331
C11	C14	1.545436
C11	C16	1.498564
C11	H30	1.090112
C12	H31	1.092063
C12	H32	1.091764
C13	H33	1.090036
C13	H34	1.090686
C13	C14	1.541236
C14	H36	1.090373
C14	H35	1.090069
C15	C17	1.464571
C16	C17	1.448412
C17	C18	1.385858
C18	C19	1.482330
C19	C21	1.387558
C19	C20	1.400171
C20	C22	1.506607
C21	C23	1.385940
C21	H37	1.082512
C22	H39	1.096800
C22	H38	1.094267
C23	C24	1.379738
C23	H40	1.080425
C24	C25	1.506463
C26	C27	1.511084
C26	H41	1.098374
C26	H42	1.098048
C27	H44	1.097577
C27	H43	1.093974
C28	H45	1.089606
C28	H46	1.096788
C28	H47	1.095359

Solvation input


CPCM Dielectric	-0.03417539Eh
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	-1466.65936770	Eh
Nuclear Repulsion	2901.12186839	Eh
Electronic Energy	-4367.78123608	Eh
One Electron Energy	-7781.80390355	Eh
Two Electron Energy	3414.02266747	Eh
Potential Energy	-2927.49980629	Eh
Kinetic Energy	1460.84043859	Eh
Virial Ratio	2.00398327
Dispersion correction	-0.029439171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.49219	44.87493	-1.61726
y	-26.11380	24.87224	-1.24156
z	-6.59470	7.04213	0.44743
μ [Debye]			5.30572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6593677	Eh
Final Single Point Energy	-1466.68880687
CPCM Dielectric	-0.03417539	Eh
Nuclear Repulsion	2901.12186839	Eh
Dispersion correction	-0.029439171	Eh

Report data

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