C_13_R_1_13_R_1_13_sp_orca

Title:	C_13_R_1_13_R_1_13_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486837
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

10
C_13_R_1_13_R_1_13_sp_orca
N	1.760892	0.307737	-0.037182
C	0.604218	-0.121180	-0.054727
N	-0.549220	-0.527998	-0.067565
C	-1.815593	0.308040	0.153201
H	2.229719	0.650749	-0.897339
H	2.321204	0.332795	0.836224
H	-0.698514	-1.541277	-0.245383
H	-2.407129	0.184547	-0.753685
H	-1.538368	1.343442	0.325361
H	-2.309907	-0.136077	1.016991

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	1.037986
N1	C2	1.233763
N1	H5	1.037943
C2	N3	1.223146
N3	H7	1.039539
N3	C4	1.533427
C4	H8	1.089774
C4	H9	1.085610
C4	H10	1.089825

Total SCF energy

	Value	Units
Total Energy	-187.99974341	Eh
Nuclear Repulsion	120.05658066	Eh
Electronic Energy	-308.05632407	Eh
One Electron Energy	-475.63818489	Eh
Two Electron Energy	167.58186082	Eh
Potential Energy	-375.46326252	Eh
Kinetic Energy	187.46351911	Eh
Virial Ratio	2.00286042
MP2 Energy	-188.36991156	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.24775	3.38376	1.13601
y	0.78139	-0.91362	-0.13223
z	0.26415	-0.34861	-0.08446
μ [Debye]			2.91493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-187.99974341	Eh
Dispersion correction	-0.00316665	Eh
Final Single Point Energy	-188.37307821	Eh
Nuclear Repulsion	120.05658066	Eh
MP2 Energy	-188.36991156	Eh

Report data

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