C_36_R_1_36_R_1_36_opt_orca

Title:	C_36_R_1_36_R_1_36_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487136
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4P2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
C_36_R_1_36_R_1_36_opt_orca
P	1.590588	0.082629	0.212895
C	0.000183	-0.000354	0.009697
P	-1.590463	-0.082449	-0.191877
H	2.429369	-0.691237	-0.604092
H	2.112429	0.927963	1.204391
H	-2.215613	0.797628	-1.088876
H	-2.326393	-1.034280	0.530862

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	C2	1.605479
P1	H5	1.403557
P1	H4	1.403528
C2	P3	1.605468
P3	H6	1.403551
P3	H7	1.403541

Total SCF energy

	Value	Units
Total Energy	-721.40142156	Eh
Nuclear Repulsion	132.56849276	Eh
Electronic Energy	-853.96991432	Eh
One Electron Energy	-1241.28116022	Eh
Two Electron Energy	387.31124590	Eh
Potential Energy	-1441.59386335	Eh
Kinetic Energy	720.19244179	Eh
Virial Ratio	2.00167869

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00046	0.00046	0.00001
y	-0.00013	0.00041	0.00028
z	0.00047	0.00028	0.00076
μ [Debye]			0.00205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-721.40142156	Eh
Dispersion correction	-0.00266753	Eh
Final Single Point Energy	-721.39895542	Eh
Nuclear Repulsion	132.56849276	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License