C_19_R_1_19_R_1_19_opt_orca

Title:	C_19_R_1_19_R_1_19_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486908
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_19_R_1_19_R_1_19_opt_orca
N	2.265274	0.455208	0.355516
C	1.329240	-0.241955	-0.053287
N	0.384215	-0.905270	-0.440854
C	-1.162968	-0.586547	-0.167250
C	-1.348247	0.656393	0.637277
H	2.652508	1.231346	-0.209273
H	2.717298	0.276640	1.269392
H	0.576958	-1.757423	-0.999911
H	-1.549786	-0.540657	-1.187007
H	-1.482207	-1.508263	0.322967
H	-0.941230	0.589407	1.646279
H	-2.429647	0.770671	0.760380
H	-1.011507	1.560549	0.129971

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	H7	1.035076
N1	H6	1.035049
N1	C2	1.236655
C2	N3	1.217895
N3	H8	1.037236
N3	C4	1.603190
C4	C5	1.492143
C4	H10	1.091690
C4	H9	1.091622
C5	H11	1.090062
C5	H12	1.094367
C5	H13	1.090069

Total SCF energy

	Value	Units
Total Energy	-227.33841122	Eh
Nuclear Repulsion	176.63926566	Eh
Electronic Energy	-403.97767688	Eh
One Electron Energy	-638.26022091	Eh
Two Electron Energy	234.28254403	Eh
Potential Energy	-453.00351597	Eh
Kinetic Energy	225.66510476	Eh
Virial Ratio	2.00741500

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-3.59658	5.68141	2.08482
y	1.38851	-1.61701	-0.22851
z	1.04599	-1.28190	-0.23590
μ [Debye]			5.36455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-227.33841122	Eh
Dispersion correction	-0.00491921	Eh
Final Single Point Energy	-227.32580927	Eh
Nuclear Repulsion	176.63926566	Eh

Report data

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