SP_ts2-1bbeckm

Title:	SP_ts2-1bbeckm
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/337655
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C4H12NO2
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

19
SP_ts2-1bbeckm
C	-0.813425	0.132994	0.507622
N	-0.313279	0.986435	-0.161720
C	-2.213240	0.587213	-0.389487
H	-2.831004	0.785186	0.491620
H	-2.136749	1.521180	-0.948923
O	1.840909	0.623805	0.876025
H	2.484275	0.258998	0.235164
H	2.238273	1.425076	1.228982
O	3.575025	-0.523716	-0.925870
H	3.893139	-0.118073	-1.737557
H	4.260663	-1.133591	-0.637998
C	-0.784210	-0.923582	1.525895
H	-1.562365	-0.747718	2.271439
H	-0.944546	-1.893229	1.049285
H	0.210865	-0.880493	1.974199
C	-2.580577	-0.591223	-1.257695
H	-1.849111	-0.737476	-2.055079
H	-2.699172	-1.516773	-0.692284
H	-3.542064	-0.355790	-1.725534

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	1.194373
C1	C12	1.467681
C1	C3	1.723543
C3	C16	1.509117
C3	H4	1.094155
C3	H5	1.091382
O6	H8	0.961515
O6	H7	0.978625
O9	H10	0.961550
O9	H11	0.961726
C12	H15	1.092249
C12	H14	1.092282
C12	H13	1.091920
C16	H19	1.094879
C16	H17	1.091904
C16	H18	1.091053

Total SCF energy

	Value	Units
Total Energy	-364.57131008208540	Eh
Nuclear Repulsion	304.67211724226598	Eh
Electronic Energy	-669.24343027849773	Eh
One Electron Energy	-1089.04976282734719	Eh
Two Electron Energy	419.80633254884947	Eh
Potential Energy	-727.43411106733424	Eh
Kinetic Energy	362.86280098524884	Eh
Virial Ratio	2.00470841621736
Dispersion correction	-0.004871982	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-364.57131008	Eh
Final Single Point Energy	-364.57618206
Nuclear Repulsion	304.67211724	Eh
Dispersion correction	-0.004871982	Eh

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