bicyclopyrone_CONF1336_octanol

Title:	bicyclopyrone_CONF1336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377142
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_CONF1336_octanol
F	5.083244	2.720756	-0.956601
F	4.373898	3.037683	1.047547
F	5.388189	1.208041	0.542622
O	-0.701554	1.197364	1.426529
O	-2.956739	-1.174807	-1.942725
O	-0.519246	-0.967453	-2.121617
O	0.390765	-2.065029	0.618103
O	-1.988182	-3.532762	-0.006309
N	2.991461	0.256764	0.120138
C	-3.083211	1.080784	1.456501
C	-4.216289	-0.199049	-0.167995
C	-3.938685	-0.178514	1.332339
C	-3.828546	2.103878	0.567250
C	-4.622788	1.263206	-0.451518
C	-1.716522	0.805909	0.878209
C	-2.943248	-0.497304	-0.903354
C	-1.709931	0.048533	-0.376704
C	-0.536151	-0.234841	-1.054998
C	0.779217	0.368688	-0.730676
C	1.821200	-0.320633	-0.112562
C	1.003241	1.675979	-1.140343
C	1.719645	-1.752923	0.320366
C	2.232143	2.264610	-0.911223
C	3.189074	1.501914	-0.263185
C	4.522146	2.108847	0.092684
C	0.205901	-3.430836	0.915586
C	-1.249359	-3.711588	1.175043
C	-3.331192	-3.918362	0.133632
H	-2.964419	1.430768	2.481921
H	-4.981122	-0.913154	-0.474016
H	-3.441132	-1.079539	1.698188
H	-4.871581	-0.064407	1.887976
H	-4.499332	2.697214	1.188769
H	-3.145427	2.806113	0.087285
H	-4.437605	1.557903	-1.484988
H	-5.695855	1.361177	-0.283020
H	0.217636	2.235658	-1.631474
H	2.107102	-2.393404	-0.486933
H	2.378052	-1.905450	1.184733
H	2.419366	3.283670	-1.221000
H	0.774647	-3.711251	1.811733
H	0.569534	-4.060414	0.092042
H	-1.326070	-4.746784	1.536636
H	-1.624953	-3.064895	1.981588
H	-3.426523	-4.976027	0.411126
H	-3.860305	-3.327425	0.891117
H	-3.828280	-3.774757	-0.825161
H	-1.486235	-1.243147	-2.300042

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	1.338007
F2	C25	1.340327
F3	C25	1.328129
O4	C15	1.218217
O5	C16	1.240760
O6	C18	1.294095
O6	H48	1.021230
O7	C22	1.397133
O7	C26	1.410000
O8	C28	1.404260
O8	C27	1.404788
N9	C24	1.317720
N9	C20	1.325537
C10	C12	1.527443
C10	C13	1.546937
C10	H29	1.089994
C10	C15	1.509244
C11	C12	1.525938
C11	H30	1.090213
C11	C16	1.500114
C11	C14	1.543961
C12	H32	1.091809
C12	H31	1.092360
C13	H33	1.090086
C13	H34	1.090941
C13	C14	1.541246
C14	H35	1.090504
C14	H36	1.090625
C15	C17	1.465765
C16	C17	1.447884
C17	C18	1.384970
C18	C19	1.483113
C19	C21	1.388173
C19	C20	1.393900
C20	C22	1.499732
C21	C23	1.381732
C21	H37	1.082416
C22	H39	1.097221
C22	H38	1.100941
C23	H40	1.081433
C23	C24	1.384693
C24	C25	1.507346
C26	C27	1.504633
C26	H41	1.097809
C26	H42	1.098555
C27	H43	1.099211
C27	H44	1.099908
C28	H45	1.097609
C28	H46	1.096791
C28	H47	1.089497

Solvation input


CPCM Dielectric	-0.03880346Eh
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	-1466.66090874	Eh
Nuclear Repulsion	2878.14148569	Eh
Electronic Energy	-4344.80239442	Eh
One Electron Energy	-7736.17891822	Eh
Two Electron Energy	3391.37652380	Eh
Potential Energy	-2927.52301805	Eh
Kinetic Energy	1460.86210931	Eh
Virial Ratio	2.00396944
Dispersion correction	-0.028230127	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-52.46312	49.51009	-2.95303
y	-25.16640	24.46817	-0.69823
z	5.64526	-5.48800	0.15725
μ [Debye]			7.72332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66090874	Eh
Final Single Point Energy	-1466.68913886
CPCM Dielectric	-0.03880346	Eh
Nuclear Repulsion	2878.14148569	Eh
Dispersion correction	-0.028230127	Eh

Report data

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