Si_14_R_1_14_R_1_14_opt_orca

Title:	Si_14_R_1_14_R_1_14_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488324
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_14_R_1_14_R_1_14_opt_orca
C	-2.619592	0.520022	0.356870
N	-1.552131	-0.547301	0.421048
Si	-0.053912	-0.499188	-0.165040
N	1.457497	-0.375469	-0.704221
C	2.683874	0.097536	0.041269
H	-3.456254	0.111395	-0.204666
H	-2.245253	1.416003	-0.129151
H	-2.909116	0.744826	1.380841
H	-1.862417	-1.413194	0.876161
H	1.648735	-0.667649	-1.669126
H	3.393238	-0.726358	0.054000
H	3.082567	0.949131	-0.505000
H	2.432764	0.390147	1.056413

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	H8	1.087602
C1	H7	1.085877
C1	N2	1.510884
C1	H6	1.087337
N2	Si3	1.609495
N2	H9	1.026244
Si3	N4	1.609466
N4	C5	1.511122
N4	H10	1.026149
C5	H13	1.085907
C5	H12	1.087465
C5	H11	1.087272

Total SCF energy

	Value	Units
Total Energy	-478.46845883	Eh
Nuclear Repulsion	221.69847356	Eh
Electronic Energy	-700.16693239	Eh
One Electron Energy	-1076.26213441	Eh
Two Electron Energy	376.09520202	Eh
Potential Energy	-954.88667881	Eh
Kinetic Energy	476.41821998	Eh
Virial Ratio	2.00430344

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.24931	-0.29856	-0.04924
y	2.36118	-2.80999	-0.44882
z	1.06399	-1.26959	-0.20560
μ [Debye]			1.26102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-478.46845883	Eh
Dispersion correction	-0.00503464	Eh
Final Single Point Energy	-478.45546896	Eh
Nuclear Repulsion	221.69847356	Eh

Report data

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