Si_19_P_1_19_O_P_1_19_O_sp_orca

Title:	Si_19_P_1_19_O_P_1_19_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488382
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_19_P_1_19_O_P_1_19_O_sp_orca
N	2.176397	0.541340	0.722081
Si	0.869324	-0.248270	-0.002107
N	-0.562355	0.368103	0.649328
C	-1.892982	-0.069610	0.262863
C	-2.633253	0.950382	-0.586808
O	0.966557	-1.338690	-1.057025
H	2.118346	1.239863	1.441057
H	3.121642	0.317516	0.464538
H	-0.553913	1.149642	1.285216
H	-2.475753	-0.303713	1.158767
H	-1.792119	-1.003706	-0.289819
H	-2.094835	1.145557	-1.514202
H	-3.629675	0.589574	-0.844695
H	-2.753585	1.899351	-0.061044

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H7	1.004107
N1	Si2	1.690080
N1	H8	1.004945
Si2	N3	1.689375
Si2	O6	1.520303
N3	H9	1.007585
N3	C4	1.453106
C4	H10	1.094107
C4	H11	1.090030
C4	C5	1.519976
C5	H13	1.090663
C5	H14	1.091535
C5	H12	1.089976

Total SCF energy

	Value	Units
Total Energy	-554.40802015	Eh
Nuclear Repulsion	304.34928473	Eh
Electronic Energy	-858.75730488	Eh
One Electron Energy	-1367.04750051	Eh
Two Electron Energy	508.29019563	Eh
Potential Energy	-1107.76629754	Eh
Kinetic Energy	553.35827739	Eh
Virial Ratio	2.00189704
MP2 Energy	-555.000676	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.58784	7.34367	-0.24417
y	4.72212	-3.10018	1.62194
z	1.53042	-0.02542	1.50499
μ [Debye]			5.65817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-554.40802015	Eh
Dispersion correction	-0.00816982	Eh
Final Single Point Energy	-555.00884583	Eh
Nuclear Repulsion	304.34928473	Eh
MP2 Energy	-555.000676	Eh

Report data

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