bicyclopyrone_CONF194_octanol

Title:	bicyclopyrone_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377105
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_CONF194_octanol
F	4.641831	3.280500	0.043961
F	5.105302	1.348693	0.871556
F	5.264936	1.672553	-1.245752
O	-0.705316	0.804743	1.714429
O	-3.212295	-0.778091	-1.919358
O	-0.804856	-0.456835	-2.251621
O	0.336917	-2.156371	-0.131671
O	-1.887559	-3.384686	1.119877
N	2.930829	0.225978	-0.319370
C	-3.085780	0.767988	1.859839
C	-4.348581	-0.096112	0.064984
C	-4.005322	-0.403373	1.520313
C	-3.834195	1.980570	1.261382
C	-4.684719	1.411604	0.107707
C	-1.763849	0.584587	1.153442
C	-3.125096	-0.291007	-0.780718
C	-1.851996	0.135449	-0.239371
C	-0.733611	0.022254	-1.049876
C	0.612253	0.546238	-0.714383
C	1.721275	-0.276203	-0.500846
C	0.806112	1.918630	-0.733071
C	1.635463	-1.773504	-0.472909
C	2.075987	2.437875	-0.543825
C	3.103332	1.535267	-0.345308
C	4.533986	1.967009	-0.163516
C	0.070928	-3.520170	-0.361094
C	-1.400986	-3.786473	-0.136059
C	-1.342039	-4.087051	2.209969
H	-2.896649	0.881954	2.927293
H	-5.162753	-0.696922	-0.340515
H	-3.539439	-1.379948	1.660854
H	-4.907100	-0.370691	2.135067
H	-4.470182	2.419199	2.030646
H	-3.153564	2.767605	0.933330
H	-4.496905	1.909803	-0.844368
H	-5.749173	1.524479	0.315334
H	-0.030616	2.584721	-0.899849
H	1.921404	-2.159871	-1.462625
H	2.375823	-2.156715	0.240142
H	2.236100	3.506219	-0.556698
H	0.697564	-4.147746	0.286479
H	0.306700	-3.801911	-1.396473
H	-1.989609	-3.245145	-0.880359
H	-1.571780	-4.859046	-0.306171
H	-1.922508	-3.823736	3.094351
H	-1.402592	-5.173579	2.073107
H	-0.296652	-3.826594	2.406873
H	-1.777174	-0.725353	-2.401684

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	1.334142
F2	C25	1.334200
F3	C25	1.338741
O4	C15	1.218059
O5	C16	1.241513
O6	C18	1.295683
O6	H48	1.019815
O7	C22	1.396156
O7	C26	1.408308
O8	C28	1.406844
O8	C27	1.405547
N9	C24	1.320859
N9	C20	1.322173
C10	H29	1.090054
C10	C15	1.510011
C10	C13	1.545520
C10	C12	1.527391
C11	C16	1.500037
C11	C14	1.545322
C11	H30	1.090082
C11	C12	1.526505
C12	H31	1.091099
C12	H32	1.091876
C13	H34	1.091009
C13	H33	1.090249
C13	C14	1.542102
C14	H35	1.090836
C14	H36	1.090372
C15	C17	1.466091
C16	C17	1.447655
C17	C18	1.385827
C18	C19	1.482722
C19	C21	1.386142
C19	C20	1.397117
C20	C22	1.500018
C21	C23	1.384923
C21	H37	1.082407
C22	H39	1.097007
C22	H38	1.100263
C23	C24	1.381864
C23	H40	1.080352
C24	C25	1.505397
C26	H41	1.098123
C26	H42	1.098625
C26	C27	1.512643
C27	H44	1.099328
C27	H43	1.092472
C28	H47	1.095191
C28	H45	1.090142
C28	H46	1.096787

Solvation input


CPCM Dielectric	-0.03713652Eh
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	-1466.66016509	Eh
Nuclear Repulsion	2869.26482099	Eh
Electronic Energy	-4335.92498608	Eh
One Electron Energy	-7718.22186777	Eh
Two Electron Energy	3382.29688168	Eh
Potential Energy	-2927.51685431	Eh
Kinetic Energy	1460.85668922	Eh
Virial Ratio	2.00397265
Dispersion correction	-0.027586074	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.68827	45.33622	-2.35205
y	-25.22521	24.61455	-0.61065
z	8.71935	-8.97965	-0.26029
μ [Debye]			6.21198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66016509	Eh
Final Single Point Energy	-1466.68775116
CPCM Dielectric	-0.03713652	Eh
Nuclear Repulsion	2869.26482099	Eh
Dispersion correction	-0.027586074	Eh

Report data

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