bicyclopyrone_CONF627_water

Title:	bicyclopyrone_CONF627_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376986
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_CONF627_water
F	-4.879367	-2.751434	-0.881202
F	-4.436516	-2.487282	1.208361
F	-5.326504	-0.884903	0.092135
O	1.085288	-2.350811	0.113569
O	3.139682	1.671985	-1.194579
O	0.727943	1.309116	-1.781288
O	0.253040	1.443767	1.369238
O	-0.277426	4.934147	0.760180
N	-2.415983	-0.786552	0.683424
C	3.361021	-1.941947	0.689617
C	4.363042	0.081139	0.060106
C	4.023260	-0.718747	1.313202
C	4.323246	-2.305412	-0.468092
C	5.014817	-0.983924	-0.852969
C	2.018065	-1.560151	0.112928
C	3.092409	0.531988	-0.571821
C	1.938910	-0.239925	-0.507166
C	0.720186	0.306434	-1.056152
C	-0.609800	-0.313988	-0.784750
C	-1.211848	-0.281516	0.477671
C	-1.316889	-0.860332	-1.840766
C	-0.521324	0.314180	1.678062
C	-2.570995	-1.407500	-1.613716
C	-3.063801	-1.349895	-0.325889
C	-4.429429	-1.877453	0.022807
C	-0.506917	2.615231	1.151986
C	0.466809	3.745743	0.889946
C	0.529819	6.034097	0.410038
H	3.218793	-2.771430	1.381869
H	5.011925	0.939953	0.230533
H	3.380333	-0.179728	2.011064
H	4.935992	-1.000542	1.840147
H	5.050911	-3.033306	-0.110330
H	3.802837	-2.766569	-1.307774
H	4.917974	-0.743188	-1.911407
H	6.080711	-1.019130	-0.629017
H	-0.890063	-0.882848	-2.835030
H	-1.274588	0.537267	2.441479
H	0.156773	-0.429045	2.107072
H	-3.127986	-1.849909	-2.426946
H	-1.118933	2.840312	2.034093
H	-1.187947	2.499124	0.299730
H	1.185058	3.820466	1.717474
H	1.044304	3.543926	-0.021606
H	1.307928	6.227697	1.156040
H	1.019651	5.889316	-0.558587
H	-0.108350	6.913870	0.344596
H	2.246154	1.825165	-1.618296

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	1.335485
F2	C25	1.333222
F3	C25	1.339666
O4	C15	1.222790
O5	H48	1.000696
O5	C16	1.299867
O6	C18	1.237438
O7	C22	1.403915
O7	C26	1.413174
O8	C27	1.408201
O8	C28	1.408593
N9	C20	1.321869
N9	C24	1.325042
C10	C12	1.524348
C10	H29	1.089717
C10	C15	1.510586
C10	C13	1.548636
C11	C12	1.524965
C11	H30	1.089796
C11	C16	1.488995
C11	C14	1.546892
C12	H31	1.091287
C12	H32	1.090944
C13	H33	1.089642
C13	H34	1.090210
C13	C14	1.540367
C14	H35	1.089781
C14	H36	1.089736
C15	C17	1.460746
C16	C17	1.389457
C17	C18	1.444016
C18	C19	1.492463
C19	C20	1.399008
C19	C21	1.383342
C20	C22	1.507520
C21	H37	1.082242
C21	C23	1.386985
C22	H38	1.095436
C22	H39	1.093731
C23	C24	1.380099
C23	H40	1.080420
C24	C25	1.504941
C26	C27	1.514881
C26	H41	1.096968
C26	H42	1.097098
C27	H44	1.097797
C27	H43	1.098302
C28	H47	1.088826
C28	H45	1.095196
C28	H46	1.095049

Solvation input


CPCM Dielectric	-0.04403103Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65637993	Eh
Nuclear Repulsion	2831.40466561	Eh
Electronic Energy	-4298.06104554	Eh
One Electron Energy	-7641.76396125	Eh
Two Electron Energy	3343.70291571	Eh
Potential Energy	-2927.48655801	Eh
Kinetic Energy	1460.83017808	Eh
Virial Ratio	2.00398828
Dispersion correction	-0.026709545	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.46015	-43.59215	3.86800
y	24.76508	-24.07344	0.69164
z	3.67835	-4.24788	-0.56952
μ [Debye]			10.09197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65637993	Eh
Final Single Point Energy	-1466.68308948
CPCM Dielectric	-0.04403103	Eh
Nuclear Repulsion	2831.40466561	Eh
Dispersion correction	-0.026709545	Eh

Report data

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