bicyclopyrone_CONF1440_octanol

Title:	bicyclopyrone_CONF1440_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377133
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_CONF1440_octanol
F	-5.504452	-0.847799	0.015653
F	-5.060659	-2.736919	-0.915401
F	-4.606236	-2.421190	1.165897
O	3.029745	1.382022	-1.848008
O	0.906340	-2.060581	0.544727
O	0.566036	1.177321	-2.029900
O	0.173425	1.424079	1.305609
O	1.751892	3.445841	0.153015
N	-2.623644	-0.683980	0.580143
C	4.286273	0.038493	-0.363198
C	3.223490	-1.625697	0.906665
C	4.316873	-1.470051	-0.146675
C	4.281750	0.586723	1.083552
C	3.541068	-0.486084	1.905062
C	2.988153	0.407985	-0.994342
C	1.874498	-1.368897	0.277592
C	1.805842	-0.235393	-0.643234
C	0.569389	0.267052	-1.189965
C	-0.766983	-0.314492	-0.853412
C	-1.413733	-0.190054	0.381996
C	-1.448347	-0.941392	-1.884725
C	-0.794060	0.457165	1.593079
C	-2.708007	-1.477367	-1.662124
C	-3.241339	-1.324040	-0.399044
C	-4.607545	-1.840683	-0.034851
C	-0.344978	2.706688	1.013769
C	0.763988	3.720198	1.113050
C	2.812600	4.364789	0.190907
H	5.111719	0.426576	-0.960074
H	3.208150	-2.605780	1.383099
H	4.136458	-2.044501	-1.057122
H	5.285453	-1.773070	0.255488
H	5.314163	0.696745	1.416242
H	3.816902	1.570229	1.153825
H	2.643422	-0.096044	2.386404
H	4.178983	-0.875020	2.698735
H	-0.992410	-1.038970	-2.861814
H	-1.601755	0.861447	2.215479
H	-0.307660	-0.323470	2.185290
H	-3.234261	-1.983548	-2.458510
H	-1.121776	2.985363	1.737036
H	-0.805904	2.735917	0.017876
H	0.327405	4.717623	0.961817
H	1.188427	3.708905	2.127458
H	3.544525	4.068640	-0.560324
H	2.480931	5.385848	-0.036409
H	3.311300	4.385291	1.167570
H	2.084385	1.554674	-2.148803

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	1.338959
F2	C25	1.335635
F3	C25	1.333711
O4	C15	1.295849
O4	H48	1.006972
O5	C16	1.219474
O6	C18	1.238585
O7	C26	1.413859
O7	C22	1.397708
O8	C28	1.403924
O8	C27	1.404597
N9	C24	1.322887
N9	C20	1.321783
C10	C15	1.489961
C10	C12	1.524311
C10	H29	1.090060
C10	C13	1.547146
C11	C16	1.510450
C11	C14	1.548021
C11	H30	1.089857
C11	C12	1.526184
C12	H32	1.091651
C12	H31	1.091538
C13	H34	1.090094
C13	H33	1.090259
C13	C14	1.540910
C14	H36	1.090011
C14	H35	1.090683
C15	C17	1.391068
C16	C17	1.462007
C17	C18	1.442284
C18	C19	1.495778
C19	C20	1.400001
C19	C21	1.385953
C20	C22	1.506522
C21	C23	1.386926
C21	H37	1.082637
C22	H38	1.096903
C22	H39	1.093933
C23	H40	1.080460
C23	C24	1.379610
C24	C25	1.505349
C26	C27	1.505611
C26	H41	1.097356
C26	H42	1.097775
C27	H44	1.099682
C27	H43	1.099242
C28	H47	1.096810
C28	H46	1.097378
C28	H45	1.089847

Solvation input


CPCM Dielectric	-0.03559700Eh
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	-1466.66376608	Eh
Nuclear Repulsion	2894.82459466	Eh
Electronic Energy	-4361.48836073	Eh
One Electron Energy	-7769.81320698	Eh
Two Electron Energy	3408.32484625	Eh
Potential Energy	-2927.50867821	Eh
Kinetic Energy	1460.84491214	Eh
Virial Ratio	2.00398321
Dispersion correction	-0.028927145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.37896	-47.29986	3.07911
y	26.61250	-25.19817	1.41433
z	8.90103	-8.92994	-0.02891
μ [Debye]			8.61293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66376608	Eh
Final Single Point Energy	-1466.69269322
CPCM Dielectric	-0.035597	Eh
Nuclear Repulsion	2894.82459466	Eh
Dispersion correction	-0.028927145	Eh

Report data

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