SP_ts1-3beckm

Title:	SP_ts1-3beckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337670
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H10NO
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

17
SP_ts1-3beckm
C	-0.376254	0.498791	-0.205058
N	-0.657934	1.620084	0.119338
C	-2.009354	0.258713	-0.206453
H	-2.211692	0.041382	-1.255261
H	-2.062928	-0.587994	0.482913
H	-2.662380	1.060226	0.144706
O	1.597755	2.384609	0.250960
H	1.779877	3.099569	-0.368625
H	1.814572	2.733911	1.122249
C	0.619544	-0.569132	-0.501466
H	0.452452	-0.889045	-1.535272
H	1.589494	-0.066891	-0.428996
C	0.481597	-1.718898	0.466545
C	0.070335	-2.930189	0.097819
H	0.769154	-1.517229	1.495303
H	0.015566	-3.740036	0.817171
H	-0.196664	-3.163193	-0.930049

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	1.650653
C1	N2	1.200781
C1	C10	1.489943
C3	H6	1.091869
C3	H5	1.093164
C3	H4	1.090033
O7	H9	0.963414
O7	H8	0.963443
C10	H12	1.094669
C10	C13	1.509317
C10	H11	1.094997
C13	C14	1.331286
C13	H15	1.087061
C14	H17	1.087241
C14	H16	1.084582

Total SCF energy

	Value	Units
Total Energy	-326.18106867835189	Eh
Nuclear Repulsion	287.27803915631887	Eh
Electronic Energy	-613.45910971256035	Eh
One Electron Energy	-999.96792162195152	Eh
Two Electron Energy	386.50881190939123	Eh
Potential Energy	-650.78298845826225	Eh
Kinetic Energy	324.60191977991042	Eh
Virial Ratio	2.00486487849336
Dispersion correction	-0.004669651	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-326.18106868	Eh
Final Single Point Energy	-326.18573833
Nuclear Repulsion	287.27803916	Eh
Dispersion correction	-0.004669651	Eh

Report data

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