SP_ts1-4bbeckm

Title:	SP_ts1-4bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337669
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_ts1-4bbeckm
C	-0.342496	-0.139422	-1.237749
N	0.145197	0.657588	-1.987182
C	-1.201609	-0.520696	-2.631221
H	-0.917301	-1.565116	-2.760298
H	-2.220818	-0.327277	-2.296101
H	-1.012488	0.025851	-3.557706
O	1.508903	1.571394	-0.164145
H	2.093593	1.012465	0.377197
H	1.999469	2.362154	-0.404833
O	2.445960	-0.496628	1.441950
H	3.290426	-0.955952	1.388612
H	2.246027	-0.416748	2.381231
C	-0.485812	-0.774781	0.083088
H	-1.091023	-1.679483	0.006001
H	0.535707	-1.031819	0.398153
C	-1.075269	0.212989	1.112167
H	-2.135428	0.406273	0.930392
H	-0.503634	1.142780	1.120457
F	-0.951052	-0.405401	2.337881

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	C13	1.472695
C1	N2	1.197798
C1	C3	1.680836
C3	H5	1.090185
C3	H4	1.090094
C3	H6	1.092179
O7	H8	0.973301
O7	H9	0.961190
O10	H12	0.963640
O10	H11	0.962781
C13	H15	1.099471
C13	H14	1.091196
C13	C16	1.543422
C16	H18	1.091488
C16	H17	1.092858
C16	F19	1.378481

Total SCF energy

	Value	Units
Total Energy	-463.80769060727306	Eh
Nuclear Repulsion	397.93893797750275	Eh
Electronic Energy	-861.74662690498360	Eh
One Electron Energy	-1412.64869045953583	Eh
Two Electron Energy	550.90206355455223	Eh
Potential Energy	-925.63050010406516	Eh
Kinetic Energy	461.82280949679210	Eh
Virial Ratio	2.00429792784086
Dispersion correction	-0.006488341	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-463.80769061	Eh
Final Single Point Energy	-463.81417895
Nuclear Repulsion	397.93893798	Eh
Dispersion correction	-0.006488341	Eh

Report data

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