bicyclopyrone_CONF828_water

Title:	bicyclopyrone_CONF828_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376956
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_CONF828_water
F	-5.074509	-2.670307	-1.129529
F	-4.385703	-2.979484	0.883779
F	-5.427891	-1.168813	0.370684
O	0.667611	-1.320363	1.231981
O	3.000105	1.377575	-1.839088
O	0.512812	1.236085	-2.035644
O	-0.372532	1.979265	0.850111
O	2.156025	3.331821	0.508253
N	-3.001068	-0.214980	0.095638
C	3.051109	-1.266258	1.270288
C	4.190787	0.193688	-0.171491
C	3.928247	-0.018351	1.315483
C	3.782388	-2.175753	0.254153
C	4.598773	-1.221149	-0.638725
C	1.693325	-0.884900	0.731361
C	2.908299	0.557655	-0.836855
C	1.697088	0.015797	-0.421392
C	0.495335	0.410246	-1.113797
C	-0.809942	-0.255044	-0.820849
C	-1.833204	0.374275	-0.114158
C	-1.049759	-1.511059	-1.354981
C	-1.692938	1.765213	0.425648
C	-2.280005	-2.112263	-1.155684
C	-3.214107	-1.416819	-0.408647
C	-4.537310	-2.051104	-0.072360
C	-0.136890	3.335347	1.170816
C	1.290130	3.533462	1.601255
C	3.486927	3.674377	0.815660
H	2.920512	-1.746258	2.239637
H	4.946877	0.946567	-0.393740
H	3.447406	0.832193	1.801412
H	4.864493	-0.219771	1.838175
H	4.439290	-2.858095	0.792687
H	3.089404	-2.792888	-0.318575
H	4.428587	-1.378346	-1.703507
H	5.667982	-1.340561	-0.463577
H	-0.280826	-2.022529	-1.919965
H	-1.969659	2.477551	-0.365355
H	-2.406595	1.909825	1.244581
H	-2.485788	-3.092593	-1.562949
H	-0.790491	3.653343	1.992506
H	-0.364049	3.978969	0.310400
H	1.378757	4.558239	1.985372
H	1.537928	2.858677	2.432435
H	3.893810	3.070084	1.633802
H	4.095272	3.507208	-0.072223
H	3.577340	4.729166	1.100839
H	2.072292	1.536172	-2.186268

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	1.337760
F2	C25	1.341296
F3	C25	1.329609
O4	C15	1.221613
O5	H48	1.003257
O5	C16	1.298140
O6	C18	1.237787
O7	C26	1.413272
O7	C22	1.403374
O8	C28	1.408241
O8	C27	1.408931
N9	C20	1.324818
N9	C24	1.320646
C10	C15	1.509786
C10	C12	1.526003
C10	H29	1.089538
C10	C13	1.547411
C11	H30	1.089905
C11	C16	1.489952
C11	C14	1.544838
C11	C12	1.524788
C12	H32	1.091024
C12	H31	1.091220
C13	H34	1.090459
C13	C14	1.541098
C13	H33	1.089555
C14	H35	1.089695
C14	H36	1.090020
C15	C17	1.462911
C16	C17	1.390414
C17	C18	1.441952
C18	C19	1.494047
C19	C20	1.393743
C19	C21	1.385779
C20	C22	1.498591
C21	H37	1.082620
C21	C23	1.383716
C22	H38	1.099857
C22	H39	1.095842
C23	C24	1.383565
C23	H40	1.081322
C24	C25	1.505414
C26	C27	1.503633
C26	H41	1.097037
C26	H42	1.098256
C27	H44	1.098908
C27	H43	1.097984
C28	H46	1.089204
C28	H47	1.096395
C28	H45	1.095482

Solvation input


CPCM Dielectric	-0.05064856Eh
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	-1466.65766869	Eh
Nuclear Repulsion	2882.60459558	Eh
Electronic Energy	-4349.26226426	Eh
One Electron Energy	-7745.79840108	Eh
Two Electron Energy	3396.53613682	Eh
Potential Energy	-2927.51614778	Eh
Kinetic Energy	1460.85847909	Eh
Virial Ratio	2.00396971
Dispersion correction	-0.028468583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.33101	-49.30949	4.02152
y	23.74016	-22.88430	0.85587
z	7.84039	-7.80587	0.03452
μ [Debye]			10.45119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65766869	Eh
Final Single Point Energy	-1466.68613727
CPCM Dielectric	-0.05064856	Eh
Nuclear Repulsion	2882.60459558	Eh
Dispersion correction	-0.028468583	Eh

Report data

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