C_35_P_1_35_F_P_1_35_F_sp_orca

Title:	C_35_P_1_35_F_P_1_35_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487119
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH3F2P
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

7
C_35_P_1_35_F_P_1_35_F_sp_orca
C	-0.514560	-0.285332	0.066712
F	-1.172384	0.572430	-0.753494
F	-0.735647	0.118164	1.341619
P	1.293024	-0.269059	-0.413852
H	-0.947035	-1.282391	-0.054749
H	1.580722	0.970508	0.200545
H	1.727507	-1.036803	0.691423

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	1.355388
C1	H5	1.093579
C1	F2	1.356918
P4	C1	1.870446
P4	H6	1.413075
P4	H7	1.414157

Total SCF energy

	Value	Units
Total Energy	-580.22031908	Eh
Nuclear Repulsion	172.44246205	Eh
Electronic Energy	-752.66278113	Eh
One Electron Energy	-1146.87370223	Eh
Two Electron Energy	394.21092110	Eh
Potential Energy	-1159.71101110	Eh
Kinetic Energy	579.49069202	Eh
Virial Ratio	2.00125908
MP2 Energy	-580.65570172	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.82776	-2.41425	0.41351
y	-1.66476	1.13011	-0.53466
z	0.61032	-0.55838	0.05194
μ [Debye]			1.72308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.22031908	Eh
Dispersion correction	-0.00305213	Eh
Final Single Point Energy	-580.65875385	Eh
Nuclear Repulsion	172.44246205	Eh
MP2 Energy	-580.65570172	Eh

Report data

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