C_12_R_1_12_R_1_12_opt_orca

Title:	C_12_R_1_12_R_1_12_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486824
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
C_12_R_1_12_R_1_12_opt_orca
N	1.212517	0.060897	-0.412087
C	-0.000014	0.000095	-0.228898
N	-1.212494	-0.060882	-0.045538
H	1.720655	0.972461	-0.440488
H	1.792555	-0.796383	-0.548628
H	-1.891172	-0.040354	-0.838642
H	-1.622147	-0.135935	0.911782

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	C2	1.227797
N1	H4	1.044011
N1	H5	1.044039
C2	N3	1.227781
N3	H6	1.044049
N3	H7	1.043988

Total SCF energy

	Value	Units
Total Energy	-148.82309803	Eh
Nuclear Repulsion	73.23235533	Eh
Electronic Energy	-222.05545336	Eh
One Electron Energy	-332.49435308	Eh
Two Electron Energy	110.43889972	Eh
Potential Energy	-296.62123405	Eh
Kinetic Energy	147.79813602	Eh
Virial Ratio	2.00693488

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00011	-0.00006	-0.00017
y	-0.00030	0.00018	-0.00011
z	-0.00053	0.00009	-0.00044
μ [Debye]			0.00124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-148.82309803	Eh
Dispersion correction	-0.00175341	Eh
Final Single Point Energy	-148.81745125	Eh
Nuclear Repulsion	73.23235533	Eh

Report data

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