C_3_P_1_3_F_P_1_3_F_sp_orca

Title:	C_3_P_1_3_F_P_1_3_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487179
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H6F2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
C_3_P_1_3_F_P_1_3_F_sp_orca
C	-1.357486	0.705791	0.238811
C	-0.007458	0.064615	0.027576
F	0.037891	-1.114423	0.720200
F	0.122456	-0.273882	-1.291799
C	1.169731	0.919714	0.430090
H	-2.156753	0.031358	-0.066906
H	-1.440039	1.622608	-0.343212
H	-1.503132	0.956864	1.288627
H	1.105848	1.192016	1.482792
H	1.190936	1.837579	-0.155880
H	2.106956	0.387759	0.269218

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	H8	1.089203
C1	H7	1.089091
C1	C2	1.509405
C1	H6	1.089564
C2	F3	1.368179
C2	C5	1.509631
C2	F4	1.368287
C5	H9	1.089225
C5	H10	1.089168
C5	H11	1.089608

Total SCF energy

	Value	Units
Total Energy	-316.94785291	Eh
Nuclear Repulsion	199.15055603	Eh
Electronic Energy	-516.09840894	Eh
One Electron Energy	-831.87462448	Eh
Two Electron Energy	315.77621554	Eh
Potential Energy	-633.19055643	Eh
Kinetic Energy	316.24270352	Eh
Virial Ratio	2.00222977
MP2 Energy	-317.4835518	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80170	0.69523	-0.10647
y	6.94174	-6.01877	0.92297
z	2.85123	-2.47105	0.38018
μ [Debye]			2.55163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-316.94785291	Eh
Dispersion correction	-0.00369879	Eh
Final Single Point Energy	-317.48725059	Eh
Nuclear Repulsion	199.15055603	Eh
MP2 Energy	-317.4835518	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License