C_14_R_1_14_R_1_14_opt_orca

Title:	C_14_R_1_14_R_1_14_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486848
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
C_14_R_1_14_R_1_14_opt_orca
C	-2.280071	-0.407389	-0.121457
N	-1.178128	0.536285	0.325556
C	-0.009396	0.523678	-0.055239
N	1.158023	0.486416	-0.438413
C	2.293691	-0.293292	0.199619
H	-1.879316	-1.123612	-0.831504
H	-3.050553	0.218105	-0.570183
H	-2.646872	-0.893939	0.781078
H	-1.447465	1.263133	1.011909
H	1.401728	1.048597	-1.272974
H	3.040233	0.444346	0.490706
H	1.919658	-0.846574	1.055109
H	2.678468	-0.955653	-0.574207

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	H7	1.089147
C1	H8	1.088964
C1	H6	1.085240
C1	N2	1.518097
N2	C3	1.229267
N2	H9	1.035341
C3	N4	1.229259
N4	H10	1.035341
N4	C5	1.518147
C5	H11	1.089113
C5	H12	1.085304
C5	H13	1.088844

Total SCF energy

	Value	Units
Total Energy	-227.34706189	Eh
Nuclear Repulsion	174.21199036	Eh
Electronic Energy	-401.55905224	Eh
One Electron Energy	-633.18842531	Eh
Two Electron Energy	231.62937307	Eh
Potential Energy	-453.04306226	Eh
Kinetic Energy	225.69600037	Eh
Virial Ratio	2.00731542

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.03719	-0.04765	-0.01047
y	-1.97039	2.49856	0.52817
z	0.21037	-0.27081	-0.06043
μ [Debye]			1.35151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-227.34706189	Eh
Dispersion correction	-0.00458639	Eh
Final Single Point Energy	-227.33236411	Eh
Nuclear Repulsion	174.21199036	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License