Si_19_R_1_19_R_1_19_opt_orca

Title:	Si_19_R_1_19_R_1_19_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488384
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2Si
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
Si_19_R_1_19_R_1_19_opt_orca
N	3.212674	0.363455	-0.092314
Si	1.669316	0.208983	0.349012
N	0.110069	0.034661	0.678868
C	-0.974473	-0.710567	-0.151168
C	-2.145174	0.206660	-0.376047
H	3.946818	-0.299827	0.181063
H	3.568529	1.149759	-0.647846
H	-0.255938	0.438982	1.549717
H	-1.215138	-1.582365	0.457181
H	-0.509931	-1.040197	-1.079918
H	-1.895128	1.078572	-0.977084
H	-2.619917	0.519941	0.553603
H	-2.891607	-0.368158	-0.930966

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	1.026412
N1	Si2	1.612633
N1	H6	1.026472
Si2	N3	1.603261
N3	H8	1.027528
N3	C4	1.555814
C4	H10	1.089510
C4	C5	1.504133
C4	H9	1.089972
C5	H12	1.089851
C5	H11	1.088117
C5	H13	1.093395

Total SCF energy

	Value	Units
Total Energy	-478.47178644	Eh
Nuclear Repulsion	220.40530985	Eh
Electronic Energy	-698.87709629	Eh
One Electron Energy	-1073.96075738	Eh
Two Electron Energy	375.08366109	Eh
Potential Energy	-954.86782487	Eh
Kinetic Energy	476.39603843	Eh
Virial Ratio	2.00435719

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40690	8.83985	2.43295
y	-0.55403	0.82631	0.27227
z	-1.76785	2.12331	0.35546
μ [Debye]			6.28792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-478.47178644	Eh
Dispersion correction	-0.00521221	Eh
Final Single Point Energy	-478.46023332	Eh
Nuclear Repulsion	220.40530985	Eh

Report data

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