SP_sm4-5beckm

Title:	SP_sm4-5beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337748
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_sm4-5beckm
C	0.580829	0.499324	0.009120
N	1.810391	0.334899	0.309915
O	2.337357	-0.976821	-0.320617
H	3.282966	-0.984829	-0.084461
H	1.866364	-1.750008	0.081531
C	0.014482	1.772474	0.576771
H	-0.946308	1.529639	1.044301
H	0.680593	2.174144	1.343172
C	-0.289218	-0.425284	-0.809301
H	-1.179561	0.110008	-1.144739
H	0.241398	-0.795320	-1.690974
C	-0.771351	-1.622244	0.006036
F	-1.541349	-2.415001	-0.712970
F	-1.409147	-1.252486	1.109993
F	0.313356	-2.382669	0.422028
C	-0.207390	2.833779	-0.513028
H	-0.834135	2.467794	-1.333476
H	0.745939	3.192115	-0.912035
F	-0.858133	3.889429	0.079335

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	C6	1.504622
C1	N2	1.276454
C1	C9	1.510528
N2	O3	1.547861
O3	H5	0.990644
O3	H4	0.974685
C6	H8	1.091977
C6	H7	1.095751
C6	C16	1.537289
C9	H10	1.091681
C9	C12	1.526414
C9	H11	1.093539
C12	F14	1.327489
C12	F13	1.318458
C12	F15	1.388483
C16	F19	1.374321
C16	H17	1.095395
C16	H18	1.093822

Total SCF energy

	Value	Units
Total Energy	-724.46489468659172	Eh
Nuclear Repulsion	699.77914786299232	Eh
Electronic Energy	-1424.24406234428739	Eh
One Electron Energy	-2372.91419591948443	Eh
Two Electron Energy	948.67013357519704	Eh
Potential Energy	-1446.14534014591754	Eh
Kinetic Energy	721.68044545932582	Eh
Virial Ratio	2.00385828554007
Dispersion correction	-0.006991736	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-724.46489469	Eh
Final Single Point Energy	-724.47188642
Nuclear Repulsion	699.77914786	Eh
Dispersion correction	-0.006991736	Eh

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