Se_36_R_1_36_R_1_36_opt_orca

Title:	Se_36_R_1_36_R_1_36_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488120
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4P2Se
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
Se_36_R_1_36_R_1_36_opt_orca
P	-1.895071	-0.560071	-0.111505
Se	-0.169400	0.293788	1.247878
P	1.636617	0.020145	0.284324
H	-1.417247	-0.121477	-1.369735
H	-2.719038	0.560119	0.166530
H	2.794934	0.164010	1.070895
H	1.769205	-0.356613	-1.064986

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	Se2	2.356892
P1	H4	1.415565
P1	H5	1.418115
Se2	P3	2.065191
P3	H6	1.407512
P3	H7	1.407183

Total SCF energy

	Value	Units
Total Energy	-3083.91259268	Eh
Nuclear Repulsion	338.88581949	Eh
Electronic Energy	-3422.79841218	Eh
One Electron Energy	-4933.74616590	Eh
Two Electron Energy	1510.94775372	Eh
Potential Energy	-6165.43995381	Eh
Kinetic Energy	3081.52736113	Eh
Virial Ratio	2.00077404

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	1.17218	0.20335	1.37553
y	-1.92313	1.76962	-0.15351
z	-8.21984	6.54594	-1.67390
μ [Debye]			5.52079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3083.91259268	Eh
Dispersion correction	-0.00322062	Eh
Final Single Point Energy	-3083.91203722	Eh
Nuclear Repulsion	338.88581949	Eh

Report data

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