SP_ts1-3bbeckm

Title:	SP_ts1-3bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337671
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C5H12NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

20
SP_ts1-3bbeckm
C	-0.378718	-0.152828	-0.592551
N	0.405225	0.204334	-1.421129
C	-1.183776	-0.654960	-1.990599
H	-1.176462	-1.737473	-1.871520
H	-2.133494	-0.150830	-1.794418
H	-0.820169	-0.376441	-2.980394
O	1.844318	1.058150	0.413232
H	2.677918	0.549084	0.467013
H	2.100307	1.983071	0.358837
O	4.115296	-0.488726	0.588687
H	4.779915	-0.583501	-0.099576
H	4.563526	-0.642869	1.425412
C	-0.929986	-0.304446	0.774828
H	-1.068493	-1.374391	0.960338
H	-0.129891	0.080290	1.417255
C	-2.222173	0.463373	0.922286
C	-3.398655	-0.128438	1.114138
H	-2.138618	1.546786	0.893748
H	-4.301205	0.457931	1.248133
H	-3.501163	-1.209285	1.172624

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	1.195271
C1	C13	1.482096
C1	C3	1.689613
C3	H6	1.090631
C3	H5	1.092977
C3	H4	1.089067
O7	H8	0.978228
O7	H9	0.961233
O10	H12	0.961654
O10	H11	0.961461
C13	H14	1.094706
C13	C16	1.510310
C13	H15	1.095850
C16	C17	1.330848
C16	H18	1.087005
C17	H19	1.084610
C17	H20	1.087271

Total SCF energy

	Value	Units
Total Energy	-402.64357158180064	Eh
Nuclear Repulsion	358.22856490445628	Eh
Electronic Energy	-760.87214742497531	Eh
One Electron Energy	-1246.02843645237135	Eh
Two Electron Energy	485.15628902739610	Eh
Potential Energy	-803.40021125709427	Eh
Kinetic Energy	400.75663967529368	Eh
Virial Ratio	2.00470842331654
Dispersion correction	-0.005461462	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-402.64357158	Eh
Final Single Point Energy	-402.64903304
Nuclear Repulsion	358.2285649	Eh
Dispersion correction	-0.005461462	Eh

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