C_35_P_1_35_O_P_1_35_O_opt_orca

Title:	C_35_P_1_35_O_P_1_35_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487121
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH3OP
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

6
C_35_P_1_35_O_P_1_35_O_opt_orca
C	-0.838748	-0.119700	-0.055581
P	0.846203	0.590866	-0.395179
O	-1.589894	0.292139	0.779339
H	-1.131318	-0.926857	-0.757450
H	1.503371	-0.653670	-0.518925
H	1.210386	0.817224	0.947696

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	P2	1.859917
C1	O3	1.196212
C1	H4	1.108927
P2	H6	1.409674
P2	H5	1.412817

Total SCF energy

	Value	Units
Total Energy	-455.80659426	Eh
Nuclear Repulsion	95.42119847	Eh
Electronic Energy	-551.22779273	Eh
One Electron Energy	-817.59955888	Eh
Two Electron Energy	266.37176616	Eh
Potential Energy	-910.42224849	Eh
Kinetic Energy	454.61565423	Eh
Virial Ratio	2.00261966

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.94558	-0.29862	0.64695
y	-1.88809	1.38123	-0.50686
z	0.08031	-0.42346	-0.34315
μ [Debye]			2.26378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-455.80659426	Eh
Dispersion correction	-0.00187952	Eh
Final Single Point Energy	-455.80009606	Eh
Nuclear Repulsion	95.42119847	Eh

Report data

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