bicyclopyrone_CONF590_water

Title:	bicyclopyrone_CONF590_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376996
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_CONF590_water
F	-4.932929	-2.735435	-0.895844
F	-4.458246	-2.552654	1.193435
F	-5.419652	-0.928880	0.170331
O	0.952537	-2.172783	0.206408
O	3.032849	1.764709	-1.301181
O	0.591010	1.468955	-1.740033
O	0.112349	1.543824	1.452382
O	1.266957	3.836643	0.310614
N	-2.527317	-0.721518	0.704889
C	3.265417	-1.807740	0.649844
C	4.273757	0.189244	-0.046605
C	3.973615	-0.588546	1.229979
C	4.169362	-2.199780	-0.544911
C	4.873595	-0.896979	-0.968893
C	1.902621	-1.406459	0.134923
C	2.986033	0.649486	-0.637347
C	1.819802	-0.095080	-0.503806
C	0.590813	0.461281	-1.021825
C	-0.733297	-0.173811	-0.751657
C	-1.341297	-0.172041	0.508130
C	-1.421019	-0.732140	-1.814770
C	-0.678769	0.418667	1.725249
C	-2.655911	-1.325559	-1.597275
C	-3.152365	-1.299899	-0.310084
C	-4.493507	-1.887830	0.037951
C	-0.618801	2.741837	1.272581
C	0.333144	3.904785	1.362105
C	2.271660	4.816292	0.419143
H	3.141577	-2.627426	1.357146
H	4.939953	1.041656	0.085968
H	3.368585	-0.029748	1.945979
H	4.902346	-0.879066	1.723071
H	4.895310	-2.941168	-0.212336
H	3.604102	-2.654631	-1.358584
H	4.745736	-0.665822	-2.026151
H	5.945588	-0.950905	-0.780265
H	-0.989981	-0.732897	-2.807562
H	-1.452290	0.640870	2.468681
H	-0.020707	-0.334779	2.168041
H	-3.194236	-1.781224	-2.415665
H	-1.373909	2.856430	2.059148
H	-1.148012	2.747018	0.311231
H	-0.247575	4.835594	1.316328
H	0.839792	3.891946	2.337209
H	1.857529	5.831031	0.430539
H	2.872312	4.686626	1.326846
H	2.929621	4.724849	-0.444255
H	2.119945	1.926126	-1.684739

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	1.335477
F2	C25	1.333558
F3	C25	1.339722
O4	C15	1.222711
O5	C16	1.298688
O5	H48	1.003278
O6	C18	1.237429
O7	C22	1.402249
O7	C26	1.414971
O8	C28	1.407451
O8	C27	1.407936
N9	C20	1.321848
N9	C24	1.324907
C10	C12	1.524643
C10	C15	1.511087
C10	H29	1.089724
C10	C13	1.548629
C11	H30	1.089954
C11	C16	1.489642
C11	C12	1.524700
C11	C14	1.546060
C12	H32	1.090909
C12	H31	1.091317
C13	H33	1.089616
C13	H34	1.090171
C13	C14	1.540453
C14	H35	1.089760
C14	H36	1.089797
C15	C17	1.461009
C16	C17	1.390074
C17	C18	1.445093
C18	C19	1.493184
C19	C20	1.398832
C19	C21	1.383800
C20	C22	1.506406
C21	H37	1.082326
C21	C23	1.387230
C22	H38	1.095628
C22	H39	1.093980
C23	C24	1.379850
C23	H40	1.080364
C24	C25	1.505142
C26	C27	1.505544
C26	H42	1.097399
C26	H41	1.096361
C27	H44	1.098947
C27	H43	1.098060
C28	H46	1.096139
C28	H45	1.096052
C28	H47	1.089372

Solvation input


CPCM Dielectric	-0.04704955Eh
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	-1466.65795314	Eh
Nuclear Repulsion	2868.91106779	Eh
Electronic Energy	-4335.56902093	Eh
One Electron Energy	-7718.29156876	Eh
Two Electron Energy	3382.72254783	Eh
Potential Energy	-2927.49493784	Eh
Kinetic Energy	1460.83698470	Eh
Virial Ratio	2.00398468
Dispersion correction	-0.027371816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.15563	-45.98103	3.17460
y	24.15542	-22.87979	1.27563
z	5.11051	-5.12803	-0.01752
μ [Debye]			8.69638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65795314	Eh
Final Single Point Energy	-1466.68532496
CPCM Dielectric	-0.04704955	Eh
Nuclear Repulsion	2868.91106779	Eh
Dispersion correction	-0.027371816	Eh

Report data

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