Si_14_P_1_14_O_P_1_14_O_sp_orca

Title:	Si_14_P_1_14_O_P_1_14_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488322
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8N2OSi
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
Si_14_P_1_14_O_P_1_14_O_sp_orca
C	2.732813	-0.222225	-0.203397
N	1.373026	-0.412273	-0.664500
Si	-0.001137	0.083648	0.186229
N	-1.370498	-0.313711	-0.722315
C	-2.728944	0.005264	-0.334284
O	-0.004169	0.771022	1.543514
H	2.724241	0.348648	0.722592
H	3.329995	0.333123	-0.929529
H	3.235343	-1.170942	-0.002656
H	1.297577	-0.896340	-1.543823
H	-1.293995	-0.805510	-1.597254
H	-3.330673	-0.891818	-0.173949
H	-2.716999	0.565534	0.598082
H	-3.228860	0.621671	-1.084602

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H7	1.087853
C1	H8	1.091927
C1	N2	1.448363
C1	H9	1.092198
N2	Si3	1.690562
N2	H10	1.006589
Si3	O6	1.521419
Si3	N4	1.690709
N4	C5	1.448340
N4	H11	1.006597
C5	H13	1.087820
C5	H14	1.092177
C5	H12	1.092035

Total SCF energy

	Value	Units
Total Energy	-554.39190519	Eh
Nuclear Repulsion	306.87560293	Eh
Electronic Energy	-861.26750812	Eh
One Electron Energy	-1372.04566573	Eh
Two Electron Energy	510.77815761	Eh
Potential Energy	-1107.74425493	Eh
Kinetic Energy	553.35234974	Eh
Virial Ratio	2.00187865
MP2 Energy	-554.98363735	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.01562	-0.01153	0.00409
y	-1.77575	0.77349	-1.00226
z	-3.75848	1.79023	-1.96824
μ [Debye]			5.61417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-554.39190519	Eh
Dispersion correction	-0.00825735	Eh
Final Single Point Energy	-554.9918947	Eh
Nuclear Repulsion	306.87560293	Eh
MP2 Energy	-554.98363735	Eh

Report data

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