C_36_P_1_36_O_P_1_36_O_opt_orca

Title:	C_36_P_1_36_O_P_1_36_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487133
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH4OP2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

8
C_36_P_1_36_O_P_1_36_O_opt_orca
P	-1.704364	0.053263	0.072856
C	0.032715	0.588597	-0.389933
P	1.317047	0.481087	0.971619
O	0.263153	1.137224	-1.428616
H	-2.059411	-0.397725	-1.214546
H	-1.363870	-1.224485	0.570276
H	1.103075	-0.875789	1.300924
H	2.411654	0.237727	0.117320

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
P1	C2	1.875686
P1	H6	1.412800
P1	H5	1.409558
C2	O4	1.197061
P3	H8	1.409686
P3	H7	1.412564
P3	C2	1.874804

Total SCF energy

	Value	Units
Total Energy	-797.35473853	Eh
Nuclear Repulsion	199.43305779	Eh
Electronic Energy	-996.78779632	Eh
One Electron Energy	-1497.50271756	Eh
Two Electron Energy	500.71492125	Eh
Potential Energy	-1593.03427268	Eh
Kinetic Energy	795.67953415	Eh
Virial Ratio	2.00210538

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.58960	-0.55376	0.03585
y	-3.41425	2.49592	-0.91832
z	-0.34607	0.67119	0.32512
μ [Debye]			2.47784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-797.35473853	Eh
Dispersion correction	-0.00365217	Eh
Final Single Point Energy	-797.35029947	Eh
Nuclear Repulsion	199.43305779	Eh

Report data

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