C_35_R_1_35_R_1_35_opt_orca

Title:	C_35_R_1_35_R_1_35_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487124
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH3P
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

5
C_35_R_1_35_R_1_35_opt_orca
C	0.988999	-0.005056	-0.001808
P	-0.645634	0.003166	0.001230
H	2.091744	-0.010369	-0.003616
H	-1.210821	1.314509	0.003465
H	-1.224388	-1.302251	0.000729

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	P2	1.634657
C1	H3	1.102759
P2	H4	1.427957
P2	H5	1.427960

Total SCF energy

	Value	Units
Total Energy	-379.67982824	Eh
Nuclear Repulsion	49.00672188	Eh
Electronic Energy	-428.68655012	Eh
One Electron Energy	-607.23705721	Eh
Two Electron Energy	178.55050708	Eh
Potential Energy	-758.72782742	Eh
Kinetic Energy	379.04799918	Eh
Virial Ratio	2.00166688

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.60809	-0.30992	0.29817
y	-0.00269	0.00124	-0.00145
z	-0.00126	0.00072	-0.00054
μ [Debye]			0.75790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-379.67982824	Eh
Dispersion correction	-0.00128392	Eh
Final Single Point Energy	-379.67774963	Eh
Nuclear Repulsion	49.00672188	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License