SP_ts2-4beckm

Title:	SP_ts2-4beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337648
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H11FNO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts2-4beckm
C	-0.056618	0.589310	0.080054
N	0.114696	1.753242	0.327649
C	-1.652863	0.825525	0.530392
H	-1.690743	0.120433	1.366185
H	-1.856084	1.818925	0.938924
O	2.360356	1.885408	-0.173665
H	2.523176	2.517404	-0.883133
H	2.850330	2.214799	0.588424
C	0.504563	-0.687572	-0.414871
H	0.064798	-0.879994	-1.399471
H	1.577145	-0.515801	-0.536970
C	0.230053	-1.875983	0.516305
H	-0.842139	-2.054572	0.647190
H	0.706695	-1.739217	1.491097
F	0.777101	-2.979785	-0.089355
C	-2.504875	0.518538	-0.682890
H	-2.342074	1.247072	-1.480055
H	-2.345429	-0.490157	-1.067641
H	-3.549311	0.602534	-0.366052

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	C3	1.675291
C1	N2	1.202244
C1	C9	1.479967
C3	H5	1.093179
C3	C16	1.514007
C3	H4	1.094139
O6	H7	0.963989
O6	H8	0.964029
C9	H10	1.095380
C9	H11	1.093090
C9	C12	1.534524
C12	H14	1.093669
C12	F15	1.372758
C12	H13	1.094815
C16	H18	1.091294
C16	H17	1.092125
C16	H19	1.094664

Total SCF energy

	Value	Units
Total Energy	-426.67028891861906	Eh
Nuclear Repulsion	382.30699240061870	Eh
Electronic Energy	-808.97725589693448	Eh
One Electron Energy	-1328.18316937905547	Eh
Two Electron Energy	519.20591348212099	Eh
Potential Energy	-851.42996673847654	Eh
Kinetic Energy	424.75967781985747	Eh
Virial Ratio	2.00449809903936
Dispersion correction	-0.005973727	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-426.67028892	Eh
Final Single Point Energy	-426.67626265
Nuclear Repulsion	382.3069924	Eh
Dispersion correction	-0.005973727	Eh

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