bicyclopyrone_CONF836_octanol

Title:	bicyclopyrone_CONF836_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377053
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_CONF836_octanol
F	-4.779184	-2.920158	0.761554
F	-5.195842	-1.017108	1.678960
F	-5.034750	-1.166055	-0.458936
O	0.963398	-1.552387	-1.112921
O	3.443268	0.713852	2.179144
O	0.968957	0.706232	2.377124
O	0.059972	1.978683	-0.234950
O	0.577065	3.968575	-2.229350
N	-2.743326	-0.051704	0.520525
C	3.341828	-1.573588	-1.206008
C	4.560897	-0.417600	0.429441
C	4.390145	-1.826744	-0.128530
C	3.894945	-0.321522	-1.924722
C	4.686179	0.447728	-0.849429
C	2.009693	-1.231203	-0.575341
C	3.304241	-0.039397	1.134100
C	2.062157	-0.448633	0.660132
C	0.887028	-0.028318	1.384828
C	-0.478969	-0.528127	1.052101
C	-1.489882	0.347642	0.647636
C	-0.809182	-1.847466	1.307114
C	-1.205612	1.797179	0.343380
C	-2.126451	-2.259102	1.179314
C	-3.051418	-1.309452	0.792468
C	-4.520660	-1.612173	0.687643
C	0.115349	1.714592	-1.625082
C	-0.302947	2.898203	-2.465287
C	0.252883	5.111829	-2.976673
H	3.195701	-2.410644	-1.888982
H	5.409064	-0.295974	1.103278
H	4.084395	-2.556983	0.622744
H	5.324407	-2.173313	-0.573914
H	4.553221	-0.641256	-2.732879
H	3.107075	0.279266	-2.380107
H	4.319662	1.463648	-0.699659
H	5.740225	0.527342	-1.115406
H	-0.051186	-2.553564	1.621467
H	-2.016793	2.187413	-0.280654
H	-1.222059	2.371860	1.273734
H	-2.401938	-3.283906	1.382669
H	-0.501822	0.852476	-1.901896
H	1.152202	1.455354	-1.853169
H	-0.282414	2.586998	-3.520159
H	-1.341319	3.188624	-2.246348
H	-0.758264	5.477022	-2.758792
H	0.962060	5.897779	-2.716044
H	0.319522	4.935293	-4.057657
H	2.521292	0.926787	2.520941

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	1.335336
F2	C25	1.338911
F3	C25	1.333399
O4	C15	1.219379
O5	H48	1.006085
O5	C16	1.295697
O6	C18	1.237307
O7	C22	1.403251
O7	C26	1.416078
O8	C28	1.403786
O8	C27	1.405626
N9	C24	1.323179
N9	C20	1.321649
C10	C15	1.513127
C10	C13	1.546013
C10	H29	1.090169
C10	C12	1.524472
C11	H30	1.090063
C11	C12	1.525180
C11	C16	1.489552
C11	C14	1.549192
C12	H32	1.091477
C12	H31	1.091396
C13	H33	1.090264
C13	H34	1.090441
C13	C14	1.540796
C14	H35	1.090348
C14	H36	1.089998
C15	C17	1.463408
C16	C17	1.391004
C17	C18	1.443183
C18	C19	1.492134
C19	C21	1.383737
C19	C20	1.397322
C20	C22	1.508157
C21	C23	1.385992
C21	H37	1.082566
C22	H39	1.093658
C22	H38	1.095315
C23	H40	1.080495
C23	C24	1.380959
C24	C25	1.503762
C26	H41	1.095797
C26	C27	1.510580
C26	H42	1.092837
C27	H44	1.100225
C27	H43	1.100011
C28	H47	1.097330
C28	H45	1.096930
C28	H46	1.090219

Solvation input


CPCM Dielectric	-0.03890234Eh
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	-1466.66267535	Eh
Nuclear Repulsion	2829.66112142	Eh
Electronic Energy	-4296.32379677	Eh
One Electron Energy	-7638.66255708	Eh
Two Electron Energy	3342.33876032	Eh
Potential Energy	-2927.51915174	Eh
Kinetic Energy	1460.85647639	Eh
Virial Ratio	2.00397452
Dispersion correction	-0.026350965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.45455	-41.38551	3.06903
y	21.91258	-22.50575	-0.59317
z	-21.35864	20.48201	-0.87663
μ [Debye]			8.25177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66267535	Eh
Final Single Point Energy	-1466.68902631
CPCM Dielectric	-0.03890234	Eh
Nuclear Repulsion	2829.66112142	Eh
Dispersion correction	-0.026350965	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License