bicyclopyrone_CONF852_water

Title:	bicyclopyrone_CONF852_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376947
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_CONF852_water
F	-5.266111	-2.530612	-0.992080
F	-4.262492	-3.234142	0.777344
F	-5.284297	-1.344033	0.800541
O	0.739620	-1.895916	0.657268
O	2.885995	1.583932	-1.666064
O	0.505371	1.064618	-2.233876
O	-0.477004	2.019913	0.547131
O	1.875535	4.701100	1.194759
N	-2.744492	-0.605054	0.476187
C	3.014214	-1.372601	1.133893
C	4.042352	0.427572	0.042232
C	3.662337	-0.028180	1.445122
C	4.003521	-2.012519	0.127729
C	4.728893	-0.829508	-0.541234
C	1.685399	-1.149705	0.451498
C	2.798638	0.678479	-0.738613
C	1.634857	-0.045246	-0.505981
C	0.454117	0.290339	-1.270469
C	-0.866660	-0.331264	-0.954665
C	-1.581947	-0.037214	0.210751
C	-1.427996	-1.202273	-1.870681
C	-1.057619	0.934478	1.225346
C	-2.646759	-1.799687	-1.585773
C	-3.249318	-1.473710	-0.386804
C	-4.526395	-2.139873	0.048546
C	0.429104	2.753779	1.340852
C	0.922309	3.924519	0.505322
C	3.172384	4.142859	1.197853
H	2.853274	-2.001478	2.009150
H	4.681323	1.310317	0.009191
H	3.001178	0.667619	1.964869
H	4.558053	-0.163049	2.053283
H	4.707734	-2.641490	0.671451
H	3.498585	-2.655369	-0.593712
H	4.688862	-0.862460	-1.629772
H	5.781573	-0.804844	-0.259852
H	-0.911830	-1.440122	-2.791878
H	-1.874776	1.258264	1.878519
H	-0.321478	0.428353	1.865111
H	-3.089900	-2.494846	-2.284539
H	1.259784	2.108396	1.655680
H	-0.058919	3.125401	2.250819
H	1.325388	3.560550	-0.448174
H	0.082802	4.584249	0.273720
H	3.538465	3.963684	0.180960
H	3.838204	4.860013	1.677307
H	3.232912	3.203115	1.756070
H	2.007671	1.607224	-2.149070

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	1.335200
F2	C25	1.340976
F3	C25	1.331643
O4	C15	1.222158
O5	H48	1.002642
O5	C16	1.299093
O6	C18	1.237048
O7	C22	1.405439
O7	C26	1.410526
O8	C28	1.411899
O8	C27	1.409625
N9	C20	1.320761
N9	C24	1.324449
C10	C12	1.524597
C10	C13	1.549384
C10	C15	1.510329
C10	H29	1.089708
C11	C12	1.523227
C11	H30	1.090236
C11	C16	1.489798
C11	C14	1.546616
C12	H31	1.091515
C12	H32	1.091035
C13	H33	1.089566
C13	H34	1.090272
C13	C14	1.540516
C14	H35	1.089772
C14	H36	1.089917
C15	C17	1.462583
C16	C17	1.390065
C17	C18	1.446100
C18	C19	1.493511
C19	C20	1.398676
C19	C21	1.383055
C20	C22	1.499503
C21	H37	1.082406
C21	C23	1.386888
C22	H38	1.095088
C22	H39	1.098802
C23	C24	1.380893
C23	H40	1.080691
C24	C25	1.504735
C26	H42	1.097410
C26	H41	1.098028
C26	C27	1.520524
C27	H43	1.097315
C27	H44	1.092545
C28	H45	1.095532
C28	H46	1.089726
C28	H47	1.094709

Solvation input


CPCM Dielectric	-0.05004056Eh
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	-1466.65469615	Eh
Nuclear Repulsion	2866.60585316	Eh
Electronic Energy	-4333.26054931	Eh
One Electron Energy	-7711.14433468	Eh
Two Electron Energy	3377.88378537	Eh
Potential Energy	-2927.49734544	Eh
Kinetic Energy	1460.84264929	Eh
Virial Ratio	2.00397856
Dispersion correction	-0.029286391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.17694	-49.92079	4.25615
y	23.11501	-23.18224	-0.06723
z	7.00901	-7.16721	-0.15820
μ [Debye]			10.82709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65469615	Eh
Final Single Point Energy	-1466.68398254
CPCM Dielectric	-0.05004056	Eh
Nuclear Repulsion	2866.60585316	Eh
Dispersion correction	-0.029286391	Eh

Report data

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