Si_27_P_1_27_O_P_1_27_O_opt_orca

Title:	Si_27_P_1_27_O_P_1_27_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488489
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6N2OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
Si_27_P_1_27_O_P_1_27_O_opt_orca
N	2.625388	-0.378888	0.411222
Si	1.620703	0.829535	-0.179956
N	-0.012762	0.269117	-0.095061
C	-1.065320	0.933597	-0.698241
C	-2.212574	0.245194	-0.457875
C	-1.869238	-0.889508	0.330490
C	-0.525787	-0.848668	0.535044
O	2.009643	2.195068	-0.708259
H	2.343516	-1.320400	0.620287
H	3.619080	-0.238420	0.478868
H	-0.893076	1.845015	-1.246273
H	-3.196886	0.517416	-0.801462
H	-2.542147	-1.642191	0.707584
H	0.099660	-1.516867	1.103432

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	H10	1.005848
N1	H9	1.004791
N1	Si2	1.679038
Si2	N3	1.729012
Si2	O8	1.514945
N3	C4	1.383199
N3	C7	1.381908
C4	C5	1.359362
C4	H11	1.077353
C5	H12	1.077510
C5	C6	1.423709
C6	C7	1.359548
C6	H13	1.077747
C7	H14	1.077376

Total SCF energy

	Value	Units
Total Energy	-629.22413946	Eh
Nuclear Repulsion	423.35509456	Eh
Electronic Energy	-1052.57923402	Eh
One Electron Energy	-1703.81688373	Eh
Two Electron Energy	651.23764971	Eh
Potential Energy	-1255.31486581	Eh
Kinetic Energy	626.09072635	Eh
Virial Ratio	2.00500473

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60365	2.86477	0.26112
y	-4.34505	2.68140	-1.66365
z	1.45732	-0.81878	0.63855
μ [Debye]			4.57782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.22413946	Eh
Dispersion correction	-0.00764325	Eh
Final Single Point Energy	-629.2127402	Eh
Nuclear Repulsion	423.35509456	Eh

Report data

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