Si_3_P_1_3_O_P_1_3_O_opt_orca

Title:	Si_3_P_1_3_O_P_1_3_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488656
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6OSi
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
Si_3_P_1_3_O_P_1_3_O_opt_orca
C	-1.520522	-0.306391	0.100774
Si	-0.054637	0.780679	-0.285692
C	1.547527	-0.110235	0.065331
O	-0.151250	2.199259	-0.831575
H	-1.481799	-1.232713	-0.476208
H	-1.524107	-0.598153	1.152985
H	-2.459852	0.196404	-0.119067
H	2.398928	0.565649	0.016430
H	1.536509	-0.590614	1.045043
H	1.709202	-0.903884	-0.667921

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	Si2	1.865448
C1	H7	1.087876
C1	H6	1.091918
C1	H5	1.092007
Si2	C3	1.866514
Si2	O4	1.523053
C3	H8	1.088161
C3	H9	1.091202
C3	H10	1.092555

Total SCF energy

	Value	Units
Total Energy	-443.87460790	Eh
Nuclear Repulsion	160.84234103	Eh
Electronic Energy	-604.71694893	Eh
One Electron Energy	-930.80529664	Eh
Two Electron Energy	326.08834771	Eh
Potential Energy	-886.00052250	Eh
Kinetic Energy	442.12591461	Eh
Virial Ratio	2.00395519

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.42860	-0.31332	0.11528
y	-6.14796	4.48433	-1.66363
z	2.28076	-1.65255	0.62821
μ [Debye]			4.52954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-443.8746079	Eh
Dispersion correction	-0.00367131	Eh
Final Single Point Energy	-443.87049433	Eh
Nuclear Repulsion	160.84234103	Eh

Report data

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