bicyclopyrone_CONF732_water

Title:	bicyclopyrone_CONF732_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376966
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_CONF732_water
F	-5.192166	-1.323270	1.875414
F	-5.248374	-0.275161	-0.000085
F	-4.802669	-2.376816	0.038676
O	0.832930	-1.115525	-1.193258
O	3.482471	0.676166	2.249835
O	1.013865	0.857569	2.470567
O	-0.085609	2.432941	0.039773
O	0.832391	2.529184	-3.473210
N	-2.804194	0.362405	0.765582
C	3.178477	-1.504392	-1.197992
C	4.488919	-0.504700	0.464422
C	4.174831	-1.883080	-0.110632
C	3.906493	-0.343079	-1.908910
C	4.702023	0.368863	-0.799824
C	1.889935	-0.990870	-0.592095
C	3.274780	-0.023353	1.178196
C	1.998061	-0.296540	0.690075
C	0.863815	0.165086	1.454696
C	-0.534637	-0.242922	1.134276
C	-1.535706	0.708924	0.922228
C	-0.893581	-1.579655	1.192656
C	-1.222431	2.181198	0.828555
C	-2.222452	-1.934762	1.036098
C	-3.133377	-0.916281	0.824144
C	-4.600760	-1.219830	0.676672
C	-0.328075	2.248400	-1.342403
C	0.973359	2.543038	-2.071256
C	0.580153	1.251268	-4.020043
H	2.934538	-2.316331	-1.883226
H	5.343284	-0.479720	1.140069
H	3.781521	-2.580496	0.630187
H	5.070540	-2.325110	-0.549219
H	4.581088	-0.766472	-2.653060
H	3.226206	0.321825	-2.439946
H	4.378578	1.398817	-0.646564
H	5.765777	0.401835	-1.031810
H	-0.147212	-2.343442	1.369783
H	-2.104534	2.700865	0.439304
H	-1.022200	2.584695	1.823347
H	-2.520761	-2.972523	1.080751
H	-1.116045	2.929575	-1.687752
H	-0.671351	1.227107	-1.544058
H	1.314807	3.545915	-1.804934
H	1.748030	1.835426	-1.746888
H	-0.434218	0.893887	-3.815687
H	0.696998	1.328161	-5.100957
H	1.287644	0.499654	-3.652460
H	2.586204	0.952471	2.607820

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	1.340688
F2	C25	1.330340
F3	C25	1.336571
O4	C15	1.222373
O5	C16	1.296485
O5	H48	1.003889
O6	C18	1.238564
O7	C26	1.415364
O7	C22	1.406384
O8	C28	1.412699
O8	C27	1.409092
N9	C20	1.324264
N9	C24	1.321677
C10	C13	1.544040
C10	C15	1.513657
C10	H29	1.090090
C10	C12	1.522655
C11	C16	1.488389
C11	C12	1.526195
C11	H30	1.089524
C11	C14	1.551401
C12	H32	1.090891
C12	H31	1.090823
C13	H33	1.090000
C13	H34	1.089443
C13	C14	1.539416
C14	H36	1.089255
C14	H35	1.090372
C15	C17	1.462103
C16	C17	1.393881
C17	C18	1.443696
C18	C19	1.491579
C19	C20	1.397539
C19	C21	1.385317
C20	C22	1.508147
C21	C23	1.384381
C21	H37	1.082502
C22	H39	1.092023
C22	H38	1.095297
C23	H40	1.080708
C23	C24	1.382755
C24	C25	1.505690
C26	H42	1.096149
C26	H41	1.097343
C26	C27	1.520450
C27	H43	1.092372
C27	H44	1.098201
C28	H46	1.089927
C28	H45	1.094729
C28	H47	1.095712

Solvation input


CPCM Dielectric	-0.04435142Eh
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	-1466.65489355	Eh
Nuclear Repulsion	2871.30167433	Eh
Electronic Energy	-4337.95656787	Eh
One Electron Energy	-7721.05232153	Eh
Two Electron Energy	3383.09575365	Eh
Potential Energy	-2927.48664770	Eh
Kinetic Energy	1460.83175415	Eh
Virial Ratio	2.00398618
Dispersion correction	-0.028735074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.14533	-43.57550	3.56983
y	10.22528	-12.00446	-1.77918
z	-20.40182	20.50130	0.09948
μ [Debye]			10.14144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65489355	Eh
Final Single Point Energy	-1466.68362862
CPCM Dielectric	-0.04435142	Eh
Nuclear Repulsion	2871.30167433	Eh
Dispersion correction	-0.028735074	Eh

Report data

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