C_35_P_1_35_F_P_1_35_F_opt_orca

Title:	C_35_P_1_35_F_P_1_35_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487118
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH3F2P
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

7
C_35_P_1_35_F_P_1_35_F_opt_orca
C	-0.690493	-0.112120	-0.087346
F	-1.348316	0.745642	-0.907552
F	-0.911579	0.291376	1.187562
P	1.117092	-0.095847	-0.567910
H	-1.122968	-1.109179	-0.208807
H	1.404790	1.143720	0.046488
H	1.551574	-0.863592	0.537366

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	F3	1.355389
C1	H5	1.093579
C1	F2	1.356917
P4	C1	1.870446
P4	H6	1.413075
P4	H7	1.414158

Total SCF energy

	Value	Units
Total Energy	-580.06851038	Eh
Nuclear Repulsion	172.44101756	Eh
Electronic Energy	-752.50952794	Eh
One Electron Energy	-1146.71379088	Eh
Two Electron Energy	394.20426294	Eh
Potential Energy	-1158.34600064	Eh
Kinetic Energy	578.27749026	Eh
Virial Ratio	2.00309716

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82776	-2.50731	0.32045
y	-1.66476	1.22053	-0.44423
z	0.61032	-0.44563	0.16469
μ [Debye]			1.45383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.06851038	Eh
Dispersion correction	-0.00215652	Eh
Final Single Point Energy	-580.05187377	Eh
Nuclear Repulsion	172.44101756	Eh

Report data

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