bicyclopyrone_CONF1336_water

Title:	bicyclopyrone_CONF1336_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377034
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_CONF1336_water
F	5.078364	2.731818	-0.960761
F	4.370360	3.044149	1.043982
F	5.395854	1.222105	0.537483
O	-0.693066	1.160230	1.440301
O	-2.945060	-1.171613	-1.959165
O	-0.513922	-0.949230	-2.143129
O	0.384780	-2.051962	0.625125
O	-1.993347	-3.529171	-0.014932
N	2.997009	0.257354	0.118789
C	-3.076230	1.053215	1.459479
C	-4.206338	-0.219769	-0.172178
C	-3.928994	-0.207034	1.327978
C	-3.820804	2.079923	0.573163
C	-4.616508	1.243430	-0.447170
C	-1.710584	0.781030	0.882043
C	-2.934072	-0.506111	-0.909155
C	-1.701975	0.039180	-0.380215
C	-0.528143	-0.230489	-1.065370
C	0.785967	0.371049	-0.736144
C	1.825869	-0.319407	-0.116149
C	1.008015	1.679141	-1.143900
C	1.716507	-1.751295	0.315587
C	2.236505	2.267395	-0.912048
C	3.192715	1.503895	-0.264921
C	4.522583	2.116697	0.088617
C	0.193652	-3.417166	0.933605
C	-1.265268	-3.690688	1.180078
C	-3.347685	-3.884276	0.135468
H	-2.961072	1.398459	2.486520
H	-4.968550	-0.934383	-0.482401
H	-3.430092	-1.108627	1.689717
H	-4.862592	-0.095080	1.881702
H	-4.490253	2.670285	1.197899
H	-3.137260	2.781762	0.094240
H	-4.434217	1.543727	-1.478997
H	-5.688615	1.336702	-0.273500
H	0.222301	2.238224	-1.634785
H	2.088443	-2.395037	-0.495563
H	2.378121	-1.914014	1.174647
H	2.423506	3.286630	-1.220403
H	0.751729	-3.688884	1.838160
H	0.565991	-4.052848	0.119727
H	-1.350466	-4.719344	1.555311
H	-1.651429	-3.029189	1.968519
H	-3.461077	-4.932628	0.436643
H	-3.858535	-3.265261	0.881475
H	-3.842972	-3.749522	-0.824829
H	-1.483073	-1.222658	-2.317565

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	1.337333
F2	C25	1.340172
F3	C25	1.328299
O4	C15	1.220978
O5	C16	1.243195
O6	C18	1.295514
O6	H48	1.021981
O7	C22	1.399897
O7	C26	1.412612
O8	C28	1.408173
O8	C27	1.408629
N9	C24	1.318863
N9	C20	1.326431
C10	C12	1.527327
C10	C13	1.547280
C10	H29	1.089618
C10	C15	1.507483
C11	C12	1.525631
C11	H30	1.089898
C11	C16	1.497928
C11	C14	1.544283
C12	H32	1.091215
C12	H31	1.092075
C13	H33	1.089488
C13	H34	1.090494
C13	C14	1.540761
C14	H35	1.089989
C14	H36	1.090080
C15	C17	1.464142
C16	C17	1.447475
C17	C18	1.385655
C18	C19	1.482269
C19	C21	1.388047
C19	C20	1.393743
C20	C22	1.499553
C21	C23	1.381661
C21	H37	1.082076
C22	H39	1.096446
C22	H38	1.100320
C23	H40	1.081153
C23	C24	1.384212
C24	C25	1.506341
C26	C27	1.504663
C26	H41	1.097042
C26	H42	1.097782
C27	H43	1.098268
C27	H44	1.099245
C28	H46	1.095753
C28	H45	1.096634
C28	H47	1.088870

Solvation input


CPCM Dielectric	-0.04878216Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65527581	Eh
Nuclear Repulsion	2880.51146481	Eh
Electronic Energy	-4347.16674063	Eh
One Electron Energy	-7741.18774576	Eh
Two Electron Energy	3394.02100513	Eh
Potential Energy	-2927.51517964	Eh
Kinetic Energy	1460.85990382	Eh
Virial Ratio	2.00396710
Dispersion correction	-0.028375939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.55812	49.46570	-3.09242
y	-25.15439	24.47881	-0.67557
z	5.73385	-5.56797	0.16588
μ [Debye]			8.05672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65527581	Eh
Final Single Point Energy	-1466.68365175
CPCM Dielectric	-0.04878216	Eh
Nuclear Repulsion	2880.51146481	Eh
Dispersion correction	-0.028375939	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License