SP_ts1-5bbeckm

Title:	SP_ts1-5bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337667
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H9F3NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts1-5bbeckm
C	0.214328	-0.008348	-0.914730
N	1.014410	0.470606	-1.658851
C	-0.555705	-0.203482	-2.425463
H	-0.668156	-1.287876	-2.429829
H	-1.453474	0.390540	-2.256587
H	-0.067823	0.118900	-3.348026
O	2.361669	0.966877	0.443190
H	3.158206	0.414557	0.580831
H	2.650546	1.880370	0.523404
O	4.477509	-0.736153	0.831786
H	5.212330	-0.843300	0.220610
H	4.821372	-0.933820	1.708142
C	-0.275618	-0.438600	0.406817
H	-0.090771	-1.511580	0.518742
H	0.345667	0.115112	1.119984
C	-1.761055	-0.147972	0.615909
F	-2.093413	-0.398637	1.872903
F	-2.034354	1.133577	0.330552
F	-2.512867	-0.914032	-0.193848

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	N2	1.192998
C1	C3	1.706852
C1	C13	1.473652
C3	H6	1.092283
C3	H5	1.089665
C3	H4	1.090218
O7	H9	0.961433
O7	H8	0.979017
O10	H12	0.961932
O10	H11	0.961758
C13	H14	1.094524
C13	C16	1.527975
C13	H15	1.095992
C16	F17	1.324133
C16	F18	1.341077
C16	F19	1.344535

Total SCF energy

	Value	Units
Total Energy	-662.34513255093839	Eh
Nuclear Repulsion	581.01275089958494	Eh
Electronic Energy	-1243.35792678165353	Eh
One Electron Energy	-2052.37199360393424	Eh
Two Electron Energy	809.01406682228071	Eh
Potential Energy	-1322.12933766477772	Eh
Kinetic Energy	659.78420511383945	Eh
Virial Ratio	2.00388146217695
Dispersion correction	-0.005985017	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-662.34513255	Eh
Final Single Point Energy	-662.35111757
Nuclear Repulsion	581.0127509	Eh
Dispersion correction	-0.005985017	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License