C_13_R_1_13_R_1_13_opt_orca

Title:	C_13_R_1_13_R_1_13_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486836
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
C_13_R_1_13_R_1_13_opt_orca
N	2.001172	0.227659	-0.064772
C	0.844498	-0.201258	-0.082317
N	-0.308940	-0.608075	-0.095155
C	-1.575313	0.227962	0.125612
H	2.469998	0.570671	-0.924929
H	2.561484	0.252717	0.808635
H	-0.458234	-1.621355	-0.272972
H	-2.166849	0.104469	-0.781275
H	-1.298089	1.263364	0.297772
H	-2.069628	-0.216155	0.989401

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	H6	1.037987
N1	C2	1.233763
N1	H5	1.037943
C2	N3	1.223145
N3	H7	1.039540
N3	C4	1.533426
C4	H8	1.089775
C4	H9	1.085610
C4	H10	1.089825

Total SCF energy

	Value	Units
Total Energy	-188.08798357	Eh
Nuclear Repulsion	120.05684471	Eh
Electronic Energy	-308.14482828	Eh
One Electron Energy	-475.43800240	Eh
Two Electron Energy	167.29317412	Eh
Potential Energy	-374.83964094	Eh
Kinetic Energy	186.75165737	Eh
Virial Ratio	2.00715563

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24775	3.41366	1.16591
y	0.78139	-0.93353	-0.15214
z	0.26415	-0.35381	-0.08966
μ [Debye]			2.99732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-188.08798357	Eh
Dispersion correction	-0.00313517	Eh
Final Single Point Energy	-188.07785462	Eh
Nuclear Repulsion	120.05684471	Eh

Report data

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