bicyclopyrone_CONF1502_octanol

Title:	bicyclopyrone_CONF1502_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377119
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_CONF1502_octanol
F	-4.717002	-1.781692	1.301201
F	-5.395824	-1.417930	-0.707343
F	-4.420961	-3.271971	-0.223925
O	3.164064	1.490132	-1.552350
O	1.014544	-2.343820	0.114824
O	0.711927	1.254879	-1.915458
O	0.367351	1.365959	1.271246
O	0.026688	4.858544	0.572574
N	-2.392864	-0.795230	0.649297
C	4.395405	-0.091745	-0.293048
C	3.321562	-1.979948	0.602336
C	4.443362	-1.614728	-0.365478
C	4.328861	0.172958	1.230344
C	3.591335	-1.050152	1.810175
C	3.115248	0.371762	-0.897434
C	1.986268	-1.616935	-0.003339
C	1.935328	-0.337966	-0.712916
C	0.708771	0.249644	-1.193292
C	-0.624922	-0.337172	-0.869155
C	-1.192355	-0.293172	0.406190
C	-1.369499	-0.878811	-1.904982
C	-0.476891	0.295950	1.595574
C	-2.618490	-1.413066	-1.640700
C	-3.071718	-1.354741	-0.335043
C	-4.407811	-1.953996	0.021016
C	-0.318419	2.576224	1.028757
C	0.716925	3.651035	0.769991
C	0.878538	5.925435	0.243797
H	5.235857	0.409349	-0.773225
H	3.306590	-3.033248	0.882190
H	4.299295	-2.007028	-1.373790
H	5.403868	-1.980417	0.002455
H	5.346453	0.239314	1.615941
H	3.836213	1.116595	1.467504
H	2.673871	-0.775971	2.332934
H	4.218340	-1.575173	2.530836
H	-0.970626	-0.908260	-2.910937
H	-1.226446	0.580830	2.343676
H	0.146535	-0.477692	2.053614
H	-3.206366	-1.856870	-2.433035
H	-0.931996	2.848708	1.897669
H	-0.992773	2.491282	0.166731
H	1.406261	3.721567	1.623943
H	1.321774	3.391981	-0.110173
H	1.625347	6.117404	1.024213
H	1.413006	5.752053	-0.698365
H	0.267254	6.820926	0.129652
H	2.236298	1.683221	-1.886993

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	1.328217
F2	C25	1.339419
F3	C25	1.340607
O4	C15	1.296938
O4	H48	1.004997
O5	C16	1.219251
O6	C18	1.237752
O7	C22	1.401018
O7	C26	1.412028
O8	C28	1.404279
O8	C27	1.404806
N9	C20	1.323777
N9	C24	1.320159
C10	C15	1.489605
C10	H29	1.089965
C10	C13	1.547649
C10	C12	1.525458
C11	C14	1.547958
C11	H30	1.089946
C11	C16	1.510507
C11	C12	1.525937
C12	H31	1.091489
C12	H32	1.091639
C13	H34	1.090595
C13	H33	1.090221
C13	C14	1.541475
C14	H36	1.090016
C14	H35	1.090959
C15	C17	1.389234
C16	C17	1.463508
C17	C18	1.442390
C18	C19	1.492701
C19	C20	1.396575
C19	C21	1.385895
C20	C22	1.507842
C21	H37	1.082549
C21	C23	1.383926
C22	H38	1.096652
C22	H39	1.094067
C23	C24	1.383314
C23	H40	1.081829
C24	C25	1.506993
C26	C27	1.514634
C26	H41	1.098058
C26	H42	1.097751
C27	H44	1.098927
C27	H43	1.099724
C28	H45	1.097098
C28	H46	1.096990
C28	H47	1.090230

Solvation input


CPCM Dielectric	-0.03536425Eh
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	-1466.66076201	Eh
Nuclear Repulsion	2850.33839764	Eh
Electronic Energy	-4316.99915965	Eh
One Electron Energy	-7679.46526524	Eh
Two Electron Energy	3362.46610559	Eh
Potential Energy	-2927.50282276	Eh
Kinetic Energy	1460.84206075	Eh
Virial Ratio	2.00398311
Dispersion correction	-0.027559154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.95674	-43.33307	3.62368
y	27.31370	-26.58882	0.72488
z	7.28391	-7.66717	-0.38326
μ [Debye]			9.44352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66076201	Eh
Final Single Point Energy	-1466.68832116
CPCM Dielectric	-0.03536425	Eh
Nuclear Repulsion	2850.33839764	Eh
Dispersion correction	-0.027559154	Eh

Report data

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