C_14_R_1_14_R_1_14_sp_orca

Title:	C_14_R_1_14_R_1_14_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486849
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
C_14_R_1_14_R_1_14_sp_orca
C	-2.277092	-0.564740	-0.104610
N	-1.175149	0.378934	0.342402
C	-0.006416	0.366327	-0.038393
N	1.161003	0.329065	-0.421566
C	2.296671	-0.450643	0.216466
H	-1.876336	-1.280963	-0.814658
H	-3.047573	0.060754	-0.553336
H	-2.643892	-1.051290	0.797924
H	-1.444486	1.105782	1.028755
H	1.404707	0.891246	-1.256128
H	3.043212	0.286995	0.507552
H	1.922638	-1.003925	1.071955
H	2.681448	-1.113004	-0.557361

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	1.089146
C1	H8	1.088963
C1	H6	1.085241
C1	N2	1.518097
N2	C3	1.229268
N2	H9	1.035341
C3	N4	1.229259
N4	H10	1.035342
N4	C5	1.518147
C5	H11	1.089112
C5	H12	1.085303
C5	H13	1.088845

Total SCF energy

	Value	Units
Total Energy	-227.21456043	Eh
Nuclear Repulsion	174.21872483	Eh
Electronic Energy	-401.43328526	Eh
One Electron Energy	-633.42833674	Eh
Two Electron Energy	231.99505148	Eh
Potential Energy	-453.79610016	Eh
Kinetic Energy	226.58153973	Eh
Virial Ratio	2.00279379
MP2 Energy	-227.67481005	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.03719	-0.04700	-0.00982
y	-1.97039	2.46204	0.49165
z	0.21037	-0.26626	-0.05588
μ [Debye]			1.25796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-227.21456043	Eh
Dispersion correction	-0.00458871	Eh
Final Single Point Energy	-227.67939876	Eh
Nuclear Repulsion	174.21872483	Eh
MP2 Energy	-227.67481005	Eh

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