SP_ts5-10bbeckm

Title:	SP_ts5-10bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337616
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C10H13F3NO3
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

30
SP_ts5-10bbeckm
C	0.891194	0.856795	0.113930
N	1.907362	1.137530	0.716232
C	2.036642	1.105677	-1.123488
H	1.322031	1.579129	-1.806214
H	2.845626	1.823238	-0.982260
O	1.165370	0.932862	2.981476
H	1.711296	0.194424	3.320402
H	1.423658	1.712018	3.482464
O	2.651129	-1.219750	3.825263
H	3.600352	-1.323570	3.714531
H	2.394522	-1.790079	4.555465
C	2.589441	-0.221713	-1.642064
C	-0.478123	0.520816	-0.050403
C	-1.247249	0.371341	1.122557
C	-1.074627	0.352409	-1.319928
C	-2.591509	0.070424	1.027281
H	-0.771537	0.501409	2.089422
C	-2.409984	0.052986	-1.409344
H	-0.496918	0.437387	-2.233619
C	-3.186004	-0.089474	-0.238016
H	-3.170490	-0.037886	1.935424
H	-2.892667	-0.084224	-2.369550
O	-4.464766	-0.375678	-0.436808
C	-5.344565	-0.534230	0.677447
H	-5.398976	0.390656	1.259098
H	-6.318248	-0.753435	0.245271
H	-5.023239	-1.368503	1.307780
F	3.112787	0.008344	-2.849554
F	1.632227	-1.148605	-1.760526
F	3.536847	-0.695663	-0.838175

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	1.214157
C1	C3	1.704464
C1	C13	1.419477
C3	H5	1.090548
C3	H4	1.095874
C3	C12	1.528552
O6	H7	0.978875
O6	H8	0.961658
O9	H10	0.961283
O9	H11	0.961414
C12	F30	1.329829
C12	F28	1.335983
C12	F29	1.337692
C13	C15	1.412753
C13	C14	1.410579
C14	C16	1.380820
C14	H17	1.085379
C15	C18	1.371433
C15	H19	1.084343
C16	H21	1.082439
C16	C20	1.407113
C18	C20	1.412272
C18	H22	1.083423
C20	O23	1.325392
O23	C24	1.428548
C24	H26	1.087605
C24	H27	1.093884
C24	H25	1.093934

Total SCF energy

	Value	Units
Total Energy	-968.63948369576883	Eh
Nuclear Repulsion	1247.66658094173954	Eh
Electronic Energy	-2216.30604311021943	Eh
One Electron Energy	-3790.02948526918226	Eh
Two Electron Energy	1573.72344215896283	Eh
Potential Energy	-1933.27915394768138	Eh
Kinetic Energy	964.63967025191255	Eh
Virial Ratio	2.00414643267036
Dispersion correction	-0.011489180	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.6394837	Eh
Final Single Point Energy	-968.65097288
Nuclear Repulsion	1247.66658094	Eh
Dispersion correction	-0.011489180	Eh

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