C_36_R_1_36_R_1_36_sp_orca

Title:	C_36_R_1_36_R_1_36_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487137
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4P2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
C_36_R_1_36_R_1_36_sp_orca
P	1.590513	0.082611	0.202507
C	0.000108	-0.000372	-0.000690
P	-1.590538	-0.082467	-0.202264
H	2.429293	-0.691255	-0.614479
H	2.112354	0.927945	1.194004
H	-2.215689	0.797610	-1.099264
H	-2.326468	-1.034298	0.520475

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	1.403558
P1	H4	1.403526
C2	P3	1.605468
P3	H6	1.403552
P3	H7	1.403541

Total SCF energy

	Value	Units
Total Energy	-721.67549378	Eh
Nuclear Repulsion	132.55513302	Eh
Electronic Energy	-854.23062680	Eh
One Electron Energy	-1241.80915431	Eh
Two Electron Energy	387.57852752	Eh
Potential Energy	-1442.63470055	Eh
Kinetic Energy	720.95920677	Eh
Virial Ratio	2.00099352
MP2 Energy	-721.90775566	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00046	0.00044	-0.00001
y	-0.00013	0.00024	0.00011
z	0.00047	0.00015	0.00062
μ [Debye]			0.00161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-721.67549378	Eh
Dispersion correction	-0.00498852	Eh
Final Single Point Energy	-721.91274418	Eh
Nuclear Repulsion	132.55513302	Eh
MP2 Energy	-721.90775566	Eh

Report data

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