SP_ts4-5beckm

Title:	SP_ts4-5beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337624
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_ts4-5beckm
C	-0.170786	0.889684	-0.013054
N	-0.597544	1.919794	0.425924
C	-1.598393	0.296085	0.629814
H	-1.170943	-0.447712	1.310565
H	-2.194003	0.982981	1.243707
O	1.422909	3.159616	-0.244005
H	1.288077	3.883707	-0.865055
H	1.880006	3.548308	0.510078
C	0.885658	0.155427	-0.746120
H	0.528753	-0.086688	-1.751715
H	1.725461	0.854076	-0.815265
C	1.306242	-1.128826	-0.028237
F	2.370261	-1.644555	-0.621568
F	0.310917	-2.033031	-0.054697
F	1.589623	-0.874116	1.256386
C	-2.447759	-0.205876	-0.541133
H	-2.676232	0.607230	-1.236456
H	-1.969778	-1.040609	-1.059656
F	-3.609674	-0.654660	0.030292

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	C3	1.674426
C1	N2	1.198312
C1	C9	1.480741
C3	H5	1.097015
C3	H4	1.095157
C3	C16	1.531177
O6	H8	0.963670
O6	H7	0.963426
C9	H11	1.094605
C9	C12	1.530213
C9	H10	1.094176
C12	F14	1.344975
C12	F15	1.339940
C12	F13	1.322934
C16	F19	1.370394
C16	H18	1.092754
C16	H17	1.093991

Total SCF energy

	Value	Units
Total Energy	-724.44703954643649	Eh
Nuclear Repulsion	682.61695084182577	Eh
Electronic Energy	-1407.06402509227064	Eh
One Electron Energy	-2339.06655716512614	Eh
Two Electron Energy	932.00253207285562	Eh
Potential Energy	-1446.13283530755962	Eh
Kinetic Energy	721.68579576112325	Eh
Virial Ratio	2.00382610244172
Dispersion correction	-0.007192604	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.44703955	Eh
Final Single Point Energy	-724.45423215
Nuclear Repulsion	682.61695084	Eh
Dispersion correction	-0.007192604	Eh

Report data

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