SP_sm2-5beckm

Title:	SP_sm2-5beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337770
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H9F3NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_sm2-5beckm
C	0.289365	0.973096	0.011513
N	1.534308	1.103253	0.252034
O	2.327822	-0.067502	-0.421456
H	3.258449	0.162089	-0.248585
H	2.091291	-0.917787	0.022270
C	-0.532041	2.093912	0.598209
H	-1.330070	1.625274	1.185350
H	0.089339	2.678219	1.280319
C	-0.380667	-0.136630	-0.761192
H	-1.383144	0.178916	-1.055401
H	0.179352	-0.385142	-1.666753
C	-0.537042	-1.400741	0.077279
F	-1.133553	-2.359943	-0.605952
F	-1.201549	-1.174429	1.205984
F	0.705385	-1.885776	0.451526
C	-1.115460	2.993935	-0.501635
H	-1.772899	2.450518	-1.185512
H	-1.710029	3.778640	-0.030532
H	-0.321780	3.471866	-1.080396

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	C9	1.509141
C1	N2	1.274627
C1	C6	1.508360
N2	O3	1.566499
O3	H4	0.973993
O3	H5	0.987838
C6	H7	1.095996
C6	C16	1.536254
C6	H8	1.092155
C9	H11	1.093353
C9	C12	1.524947
C9	H10	1.091370
C12	F14	1.329196
C12	F13	1.320113
C12	F15	1.385260
C16	H18	1.091427
C16	H17	1.093259
C16	H19	1.092387

Total SCF energy

	Value	Units
Total Energy	-625.22144999052080	Eh
Nuclear Repulsion	611.82602429193173	Eh
Electronic Energy	-1237.04747362327180	Eh
One Electron Energy	-2059.91416071525055	Eh
Two Electron Energy	822.86668709197863	Eh
Potential Energy	-1247.93545602647328	Eh
Kinetic Energy	622.71400603595237	Eh
Virial Ratio	2.00402663812001
Dispersion correction	-0.006677420	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-625.22144999	Eh
Final Single Point Energy	-625.22812741
Nuclear Repulsion	611.82602429	Eh
Dispersion correction	-0.006677420	Eh

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