bicyclopyrone_CONF1108_octanol

Title:	bicyclopyrone_CONF1108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377146
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_CONF1108_octanol
F	5.257202	1.707843	-1.220992
F	4.611998	3.297775	0.080148
F	5.096203	1.365322	0.892513
O	-0.713937	0.789184	1.704945
O	-3.200550	-0.803236	-1.938075
O	-0.785861	-0.498816	-2.251625
O	0.351553	-2.161545	-0.093244
O	-1.885258	-3.356383	1.146069
N	2.932651	0.227347	-0.291754
C	-3.096001	0.780106	1.826480
C	-4.350430	-0.087964	0.027211
C	-4.026381	-0.383336	1.489327
C	-3.821221	1.995544	1.205033
C	-4.668767	1.423872	0.050517
C	-1.769394	0.576821	1.135275
C	-3.120063	-0.305964	-0.803459
C	-1.848646	0.114079	-0.253412
C	-0.724223	-0.007475	-1.054217
C	0.616253	0.528501	-0.715372
C	1.729125	-0.284269	-0.483619
C	0.800568	1.901571	-0.747491
C	1.647503	-1.781472	-0.448816
C	2.065128	2.430996	-0.550151
C	3.095725	1.538069	-0.328543
C	4.520555	1.984678	-0.138327
C	0.071287	-3.520291	-0.333094
C	-1.403751	-3.770892	-0.107442
C	-1.342749	-4.055335	2.239744
H	-2.917815	0.903273	2.894786
H	-5.167437	-0.683483	-0.380439
H	-3.573818	-1.363830	1.645568
H	-4.934216	-0.333642	2.093991
H	-4.457147	2.454947	1.961931
H	-3.125122	2.766988	0.872800
H	-4.467021	1.908796	-0.905437
H	-5.733322	1.551799	0.247999
H	-0.038755	2.560275	-0.929962
H	1.921986	-2.170288	-1.440867
H	2.395364	-2.163118	0.257194
H	2.219834	3.500053	-0.573877
H	0.691623	-4.159750	0.308698
H	0.302357	-3.796612	-1.370950
H	-1.986469	-3.227375	-0.854533
H	-1.586366	-4.842370	-0.271309
H	-1.917297	-3.779271	3.123991
H	-1.414915	-5.141791	2.111063
H	-0.294167	-3.803688	2.430392
H	-1.756835	-0.766433	-2.407623

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	1.338451
F2	C25	1.334285
F3	C25	1.333268
O4	C15	1.218036
O5	C16	1.241415
O6	C18	1.295763
O6	H48	1.019188
O7	C22	1.396558
O7	C26	1.407930
O8	C28	1.406760
O8	C27	1.405331
N9	C24	1.321340
N9	C20	1.321756
C10	H29	1.090045
C10	C15	1.509628
C10	C13	1.545778
C10	C12	1.527376
C11	C16	1.500446
C11	C14	1.545163
C11	H30	1.090102
C11	C12	1.526445
C12	H31	1.091143
C12	H32	1.091903
C13	H34	1.090898
C13	H33	1.090114
C13	C14	1.542093
C14	H35	1.090734
C14	H36	1.090249
C15	C17	1.465900
C16	C17	1.447580
C17	C18	1.385782
C18	C19	1.482890
C19	C21	1.385758
C19	C20	1.397422
C20	C22	1.499830
C21	C23	1.385044
C21	H37	1.082428
C22	H39	1.096996
C22	H38	1.100311
C23	C24	1.381506
C23	H40	1.080453
C24	C25	1.505252
C26	H41	1.098008
C26	H42	1.098586
C26	C27	1.513095
C27	H44	1.099211
C27	H43	1.092298
C28	H47	1.095079
C28	H45	1.090050
C28	H46	1.096428

Solvation input


CPCM Dielectric	-0.03733562Eh
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	-1466.66010318	Eh
Nuclear Repulsion	2871.70823286	Eh
Electronic Energy	-4338.36833603	Eh
One Electron Energy	-7723.10582662	Eh
Two Electron Energy	3384.73749059	Eh
Potential Energy	-2927.52371284	Eh
Kinetic Energy	1460.86360966	Eh
Virial Ratio	2.00396785
Dispersion correction	-0.027706426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.64013	45.28290	-2.35723
y	-25.13875	24.53533	-0.60342
z	8.42324	-8.73444	-0.31121
μ [Debye]			6.23518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66010318	Eh
Final Single Point Energy	-1466.6878096
CPCM Dielectric	-0.03733562	Eh
Nuclear Repulsion	2871.70823286	Eh
Dispersion correction	-0.027706426	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License