SP_sm5-4beckm

Title:	SP_sm5-4beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337730
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H8F4NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm5-4beckm
C	0.676425	-0.601919	0.311841
N	1.908385	-0.911781	0.435784
O	2.162246	-2.329697	-0.261743
H	2.729290	-2.137411	-1.033463
H	2.705623	-2.815363	0.387700
C	0.460900	0.752047	0.966497
H	-0.331258	0.672402	1.716465
H	1.374503	1.085545	1.463461
C	-0.437016	-1.346545	-0.352873
H	-0.670124	-0.818844	-1.286019
H	-0.127852	-2.360328	-0.605902
C	-1.714389	-1.419810	0.500119
H	-2.188274	-0.442449	0.616056
H	-1.518127	-1.862691	1.482021
F	-2.585534	-2.242635	-0.174804
C	0.071818	1.821702	-0.055955
F	0.051924	3.015094	0.526574
F	0.953824	1.845203	-1.067911
F	-1.142110	1.586531	-0.582282

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.519292
C1	N2	1.276363
C1	C9	1.495347
N2	O3	1.600461
O3	H5	0.976169
O3	H4	0.976762
C6	H8	1.092183
C6	C16	1.530018
C6	H7	1.093759
C9	H10	1.097073
C9	C12	1.537740
C9	H11	1.089661
C12	H14	1.094894
C12	F15	1.375302
C12	H13	1.092357
C16	F17	1.328127
C16	F18	1.342588
C16	F19	1.343855

Total SCF energy

	Value	Units
Total Energy	-724.45894663094748	Eh
Nuclear Repulsion	697.50966924406362	Eh
Electronic Energy	-1421.96862480427512	Eh
One Electron Energy	-2369.44660919076296	Eh
Two Electron Energy	947.47798438648783	Eh
Potential Energy	-1446.14478489886596	Eh
Kinetic Energy	721.68583826791860	Eh
Virial Ratio	2.00384254230301
Dispersion correction	-0.007186074	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.45894663	Eh
Final Single Point Energy	-724.46613271
Nuclear Repulsion	697.50966924	Eh
Dispersion correction	-0.007186074	Eh

Report data

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