bicyclopyrone_CONF599_octanol

Title:	bicyclopyrone_CONF599_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377086
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_CONF599_octanol
F	-4.972617	-1.802888	-1.023833
F	-4.700271	-3.203168	0.587593
F	-5.473480	-1.234929	0.988616
O	0.772650	-1.483640	-1.123993
O	3.037814	1.282863	1.923748
O	0.529771	1.384532	1.844239
O	-0.218536	1.753473	-1.114545
O	2.288962	3.098960	-0.649596
N	-2.946501	-0.259348	-0.188219
C	3.144189	-1.626169	-0.941351
C	4.261696	-0.242245	0.587285
C	4.048045	-1.721908	0.283006
C	3.843774	-0.547491	-1.803217
C	4.614560	0.336477	-0.803512
C	1.777998	-1.117300	-0.540558
C	2.963638	0.334301	1.040555
C	1.756520	-0.121185	0.530267
C	0.531337	0.440063	1.048188
C	-0.776164	-0.227795	0.769554
C	-1.768059	0.321603	-0.043723
C	-1.052306	-1.408993	1.437443
C	-1.574014	1.598778	-0.805310
C	-2.290421	-2.011381	1.287274
C	-3.198922	-1.384538	0.457640
C	-4.589387	-1.916307	0.247692
C	0.073679	2.999984	-1.703616
C	1.569616	3.144621	-1.857336
C	2.072765	4.198920	0.201344
H	3.021218	-2.567360	-1.477423
H	5.031367	-0.038625	1.332177
H	3.607535	-2.277196	1.113005
H	4.997596	-2.195533	0.027238
H	4.527587	-1.033466	-2.499330
H	3.134381	0.021270	-2.406301
H	4.368984	1.393992	-0.890650
H	5.691268	0.246423	-0.949211
H	-0.304480	-1.863867	2.074772
H	-2.197269	1.570227	-1.707649
H	-1.939512	2.438443	-0.194921
H	-2.518833	-2.932677	1.803413
H	-0.344649	3.819442	-1.103586
H	-0.380570	3.078096	-2.700707
H	1.954634	2.330765	-2.477163
H	1.760233	4.082416	-2.397252
H	2.185697	5.153371	-0.326667
H	1.085477	4.188902	0.674264
H	2.823151	4.160125	0.990725
H	2.105333	1.600075	2.107771

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	1.332856
F2	C25	1.335604
F3	C25	1.339726
O4	C15	1.218740
O5	C16	1.298192
O5	H48	1.002002
O6	C18	1.235201
O7	C26	1.409320
O7	C22	1.398884
O8	C28	1.407392
O8	C27	1.406478
N9	C20	1.321782
N9	C24	1.321704
C10	C15	1.511972
C10	C13	1.547830
C10	H29	1.090108
C10	C12	1.524851
C11	H30	1.090284
C11	C12	1.525659
C11	C16	1.490910
C11	C14	1.547174
C12	H31	1.091463
C12	H32	1.091506
C13	H33	1.090112
C13	H34	1.091072
C13	C14	1.541078
C14	H36	1.090247
C14	H35	1.089146
C15	C17	1.462659
C16	C17	1.387442
C17	C18	1.443716
C18	C19	1.494400
C19	C20	1.395390
C19	C21	1.384759
C20	C22	1.499615
C21	C23	1.385045
C21	H37	1.082748
C22	H39	1.100546
C22	H38	1.097031
C23	H40	1.080443
C23	C24	1.380796
C24	C25	1.503413
C26	H41	1.098429
C26	C27	1.510754
C26	H42	1.098469
C27	H44	1.098774
C27	H43	1.093063
C28	H45	1.096597
C28	H47	1.089820
C28	H46	1.094756

Solvation input


CPCM Dielectric	-0.03840836Eh
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	-1466.66318539	Eh
Nuclear Repulsion	2893.26782295	Eh
Electronic Energy	-4359.93100834	Eh
One Electron Energy	-7766.90571026	Eh
Two Electron Energy	3406.97470192	Eh
Potential Energy	-2927.53174815	Eh
Kinetic Energy	1460.86856276	Eh
Virial Ratio	2.00396656
Dispersion correction	-0.028998227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.43367	-47.18606	3.24761
y	25.40127	-24.45844	0.94283
z	-9.17358	9.47531	0.30174
μ [Debye]			8.62975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66318539	Eh
Final Single Point Energy	-1466.69218362
CPCM Dielectric	-0.03840836	Eh
Nuclear Repulsion	2893.26782295	Eh
Dispersion correction	-0.028998227	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License