SP_ts4-1bbeckm

Title:	SP_ts4-1bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337633
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H11FNO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts4-1bbeckm
C	-0.240088	0.071462	0.794776
N	0.125370	0.964923	0.089347
C	-1.738000	0.633615	0.185448
H	-2.224313	0.720268	1.162839
H	-1.785364	1.620018	-0.282990
O	2.443108	0.495617	0.736664
H	2.972992	0.212904	-0.036544
H	2.922805	1.227504	1.135110
O	3.849927	-0.396498	-1.448416
H	4.051498	0.128481	-2.228457
H	4.556802	-1.043144	-1.363965
C	-0.058028	-1.031393	1.744950
H	-0.579108	-0.799509	2.676990
H	-0.451391	-1.959959	1.326421
H	1.020402	-1.104032	1.906321
C	-2.276874	-0.434738	-0.761848
H	-1.673606	-0.484664	-1.672352
H	-2.341739	-1.419436	-0.291564
F	-3.548484	-0.022213	-1.079044

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	C12	1.467060
C1	N2	1.195601
C1	C3	1.712027
C3	C16	1.526150
C3	H4	1.095127
C3	H5	1.093009
O6	H8	0.961523
O6	H7	0.979058
O9	H10	0.961612
O9	H11	0.961746
C12	H15	1.092853
C12	H14	1.091850
C12	H13	1.092700
C16	F19	1.373966
C16	H17	1.093363
C16	H18	1.093163

Total SCF energy

	Value	Units
Total Energy	-463.81054422558793	Eh
Nuclear Repulsion	375.03233450311114	Eh
Electronic Energy	-838.84287877070994	Eh
One Electron Energy	-1366.84872918413885	Eh
Two Electron Energy	528.00585041342890	Eh
Potential Energy	-925.63366083913922	Eh
Kinetic Energy	461.82311661355129	Eh
Virial Ratio	2.00430343900195
Dispersion correction	-0.005139356	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-463.81054423	Eh
Final Single Point Energy	-463.81568358
Nuclear Repulsion	375.0323345	Eh
Dispersion correction	-0.005139356	Eh

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