bicyclopyrone_CONF875_octanol

Title:	bicyclopyrone_CONF875_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377048
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_CONF875_octanol
F	-5.299622	-1.397419	1.721199
F	-5.206143	-1.097125	-0.404303
F	-4.765836	-3.031456	0.427722
O	0.910996	-1.548440	-1.089848
O	3.230564	1.019833	2.096770
O	0.775193	0.924824	2.272711
O	-0.290672	2.178019	-0.253873
O	0.875744	3.782570	-2.287414
N	-2.919530	-0.048979	0.519615
C	3.288440	-1.515191	-1.104350
C	4.426134	-0.194234	0.460124
C	4.316337	-1.648033	0.012624
C	3.824863	-0.310349	-1.910006
C	4.555833	0.572049	-0.879903
C	1.928440	-1.162074	-0.539781
C	3.140966	0.190347	1.107995
C	1.920463	-0.298602	0.642988
C	0.722225	0.123394	1.330013
C	-0.627742	-0.430485	1.017451
C	-1.685947	0.409082	0.656966
C	-0.896196	-1.771334	1.237860
C	-1.492275	1.883253	0.400341
C	-2.192846	-2.241815	1.105458
C	-3.165276	-1.328251	0.744532
C	-4.614117	-1.718430	0.615414
C	-0.280159	1.814467	-1.619794
C	0.955121	2.380029	-2.267109
C	1.989947	4.377276	-2.900017
H	3.183410	-2.408416	-1.720500
H	5.252394	0.009665	1.141283
H	4.016063	-2.327038	0.812685
H	5.272408	-1.996471	-0.382541
H	4.520099	-0.675052	-2.666623
H	3.034265	0.220929	-2.440452
H	4.148743	1.582389	-0.821086
H	5.613537	0.671872	-1.123704
H	-0.105232	-2.450536	1.528991
H	-2.360969	2.248483	-0.160753
H	-1.479109	2.419021	1.353206
H	-2.415811	-3.284380	1.281906
H	-1.177876	2.192902	-2.127250
H	-0.274775	0.726130	-1.747171
H	1.851576	2.045503	-1.724032
H	1.026215	1.970600	-3.284689
H	2.105718	4.064416	-3.945365
H	1.848585	5.458098	-2.881709
H	2.925713	4.145499	-2.375672
H	2.289087	1.212892	2.409254

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	1.340047
F2	C25	1.332793
F3	C25	1.335022
O4	C15	1.219444
O5	C16	1.293735
O5	H48	1.010592
O6	C18	1.238457
O7	C22	1.399547
O7	C26	1.413514
O8	C27	1.404932
O8	C28	1.403712
N9	C24	1.321936
N9	C20	1.323031
C10	C13	1.545469
C10	C15	1.514275
C10	H29	1.090194
C10	C12	1.523762
C11	C16	1.489730
C11	C12	1.525072
C11	H30	1.090072
C11	C14	1.549091
C12	H32	1.091621
C12	H31	1.091471
C13	H33	1.090335
C13	H34	1.090263
C13	C14	1.540797
C14	H35	1.090857
C14	H36	1.090019
C15	C17	1.464442
C16	C17	1.394608
C17	C18	1.444250
C18	C19	1.492276
C19	C21	1.385108
C19	C20	1.398077
C20	C22	1.508823
C21	C23	1.385707
C21	H37	1.082449
C22	H39	1.093239
C22	H38	1.096745
C23	H40	1.080643
C23	C24	1.382204
C24	C25	1.506005
C26	H42	1.095779
C26	H41	1.098463
C26	C27	1.504923
C27	H44	1.099161
C27	H43	1.100214
C28	H45	1.097286
C28	H46	1.090181
C28	H47	1.097413

Solvation input


CPCM Dielectric	-0.03920960Eh
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	-1466.66318978	Eh
Nuclear Repulsion	2849.55145945	Eh
Electronic Energy	-4316.21464924	Eh
One Electron Energy	-7677.80052163	Eh
Two Electron Energy	3361.58587240	Eh
Potential Energy	-2927.50812069	Eh
Kinetic Energy	1460.84493091	Eh
Virial Ratio	2.00398280
Dispersion correction	-0.027493233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.45768	-47.31524	4.14244
y	19.99947	-20.99447	-0.99500
z	-19.73311	19.17677	-0.55634
μ [Debye]			10.92067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66318978	Eh
Final Single Point Energy	-1466.69068302
CPCM Dielectric	-0.0392096	Eh
Nuclear Repulsion	2849.55145945	Eh
Dispersion correction	-0.027493233	Eh

Report data

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