/PFP 6:2 PAP (Deprotonated)

JOB |

Atomic coordinates [Å]

31
/PFP 6:2 PAP (Deprotonated)
C	0.539949	0.045831	-1.593306
C	0.157964	-1.155724	-0.667838
C	1.222187	-2.308859	-0.668733
C	0.666768	-3.669634	-0.126884
C	-0.236758	1.374910	-1.333975
C	-1.731585	1.271216	-1.381371
C	-2.441579	2.618270	-1.190738
F	-0.087772	-4.249004	-1.080280
F	-0.088428	-3.460111	0.967341
F	2.269420	-1.943420	0.101825
F	1.668311	-2.521825	-1.924649
F	0.021103	-0.730242	0.600086
F	-1.015056	-1.672326	-1.088938
F	1.869783	0.280616	-1.446977
F	0.324410	-0.334761	-2.875137
F	0.240240	2.235404	-2.299629
F	0.208867	1.870666	-0.142146
P	-4.679405	1.880099	0.002800
O	-3.863731	0.808361	0.637842
O	-6.082727	1.732286	-0.456170
O	-4.591524	3.191455	1.005121
H	-5.353020	3.744777	0.808983
O	-3.837184	2.450063	-1.313686
H	-2.181527	3.038771	-0.216142
H	-2.133528	3.325486	-1.963054
H	-2.017366	0.844191	-2.343343
H	-2.093634	0.611627	-0.590733
C	1.775396	-4.697711	0.270023
F	1.201363	-5.884199	0.502013
F	2.415522	-4.321126	1.377419
F	2.666765	-4.845915	-0.716039

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	F14	1.358306
C1	F15	1.354400
C1	C2	1.564013
C1	C5	1.561082
C2	F12	1.344395
C2	C3	1.569169
C2	F13	1.349140
C3	F10	1.350556
C3	C4	1.566461
C3	F11	1.349706
C4	F8	1.346835
C4	C28	1.563181
C4	F9	1.345938
C5	C6	1.499169
C5	F17	1.365581
C5	F16	1.378573
C6	H26	1.090601
C6	H27	1.091442
C6	C7	1.534597
C7	H24	1.092834
C7	H25	1.091569
C7	O23	1.411072
P18	O20	1.483851
P18	O21	1.652884
P18	O23	1.663530
P18	O19	1.489035
O21	H22	0.961515
C28	F30	1.333380
C28	F29	1.338315
C28	F31	1.337468

Total SCF energy

	Value	Units
Total Energy	-2248.29613956752246	Eh
Nuclear Repulsion	3212.81902671710895	Eh
Electronic Energy	-5461.11514903465741	Eh
One Electron Energy	-9543.86636519685271	Eh
Two Electron Energy	4082.75121616219531	Eh
Potential Energy	-4489.59710031429677	Eh
Kinetic Energy	2241.30096074677476	Eh
Virial Ratio	2.00312103503423

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.126357341	30.354890474	6.228533133
y	26.271712779	-29.823099678	-3.551386899
z	-1.026388029	0.211406947	-0.814981082
μ [Debye]			18.341704553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2248.29613957	Eh
Dispersion correction	-0.05745604	Eh
Final Single Point Energy	-2248.36048699	Eh
Nuclear Repulsion	3212.81902672	Eh

JOB |

Atomic coordinates [Å]

31
/PFP 6:2 PAP (Deprotonated)
C	0.539949	0.045831	-1.593306
C	0.157964	-1.155724	-0.667838
C	1.222187	-2.308859	-0.668733
C	0.666768	-3.669634	-0.126884
C	-0.236758	1.374910	-1.333975
C	-1.731585	1.271216	-1.381371
C	-2.441579	2.618270	-1.190738
F	-0.087772	-4.249004	-1.080280
F	-0.088428	-3.460111	0.967341
F	2.269420	-1.943420	0.101825
F	1.668311	-2.521825	-1.924649
F	0.021103	-0.730242	0.600086
F	-1.015056	-1.672326	-1.088938
F	1.869783	0.280616	-1.446977
F	0.324410	-0.334761	-2.875137
F	0.240240	2.235404	-2.299629
F	0.208867	1.870666	-0.142146
P	-4.679405	1.880099	0.002800
O	-3.863731	0.808361	0.637842
O	-6.082727	1.732286	-0.456170
O	-4.591524	3.191455	1.005121
H	-5.353020	3.744777	0.808983
O	-3.837184	2.450063	-1.313686
H	-2.181527	3.038771	-0.216142
H	-2.133528	3.325486	-1.963054
H	-2.017366	0.844191	-2.343343
H	-2.093634	0.611627	-0.590733
C	1.775396	-4.697711	0.270023
F	1.201363	-5.884199	0.502013
F	2.415522	-4.321126	1.377419
F	2.666765	-4.845915	-0.716039

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	F14	1.358306
C1	F15	1.354400
C1	C2	1.564013
C1	C5	1.561082
C2	F12	1.344395
C2	C3	1.569169
C2	F13	1.349140
C3	F10	1.350556
C3	C4	1.566461
C3	F11	1.349706
C4	F8	1.346835
C4	C28	1.563181
C4	F9	1.345938
C5	C6	1.499169
C5	F17	1.365581
C5	F16	1.378573
C6	H26	1.090601
C6	H27	1.091442
C6	C7	1.534597
C7	H24	1.092834
C7	H25	1.091569
C7	O23	1.411072
P18	O20	1.483851
P18	O21	1.652884
P18	O23	1.663530
P18	O19	1.489035
O21	H22	0.961515
C28	F30	1.333380
C28	F29	1.338315
C28	F31	1.337468

Total SCF energy

	Value	Units
Total Energy	-2248.30303054938213	Eh
Nuclear Repulsion	3182.55456361120423	Eh
Electronic Energy	-5430.85759070089625	Eh
One Electron Energy	-9483.06512416925034	Eh
Two Electron Energy	4052.20753346835363	Eh
Potential Energy	-4489.27858599951287	Eh
Kinetic Energy	2240.97555545013029	Eh
Virial Ratio	2.00326977020407

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.126357341	30.354905718	6.228548376
y	26.271712779	-29.823126673	-3.551413894
z	-1.026388029	0.211398799	-0.814989229
μ [Debye]			18.341774104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2248.30303055	Eh
Dispersion correction	-0.05745604	Eh
Final Single Point Energy	-2248.36048659	Eh
Nuclear Repulsion	3182.55456361	Eh
Zero point vibrational energy	0.16000564	Eh


Total enthalpy	-2248.1740831	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04070104	Eh
Rotational entropy	0.0171116	Eh
Translational entropy	0.02097945	Eh
Final entropy	0.07879209	Eh
Final Gibbs free energy	-2248.25287519	Eh

JOB |

Atomic coordinates [Å]

31
/PFP 6:2 PAP (Deprotonated)
C	0.539949	0.045831	-1.593306
C	0.157964	-1.155724	-0.667838
C	1.222187	-2.308859	-0.668733
C	0.666768	-3.669634	-0.126884
C	-0.236758	1.374910	-1.333975
C	-1.731585	1.271216	-1.381371
C	-2.441579	2.618270	-1.190738
F	-0.087772	-4.249004	-1.080280
F	-0.088428	-3.460111	0.967341
F	2.269420	-1.943420	0.101825
F	1.668311	-2.521825	-1.924649
F	0.021103	-0.730242	0.600086
F	-1.015056	-1.672326	-1.088938
F	1.869783	0.280616	-1.446977
F	0.324410	-0.334761	-2.875137
F	0.240240	2.235404	-2.299629
F	0.208867	1.870666	-0.142146
P	-4.679405	1.880099	0.002800
O	-3.863731	0.808361	0.637842
O	-6.082727	1.732286	-0.456170
O	-4.591524	3.191455	1.005121
H	-5.353020	3.744777	0.808983
O	-3.837184	2.450063	-1.313686
H	-2.181527	3.038771	-0.216142
H	-2.133528	3.325486	-1.963054
H	-2.017366	0.844191	-2.343343
H	-2.093634	0.611627	-0.590733
C	1.775396	-4.697711	0.270023
F	1.201363	-5.884199	0.502013
F	2.415522	-4.321126	1.377419
F	2.666765	-4.845915	-0.716039

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	F14	1.358306
C1	F15	1.354400
C1	C2	1.564013
C1	C5	1.561082
C2	F12	1.344395
C2	C3	1.569169
C2	F13	1.349140
C3	F10	1.350556
C3	C4	1.566461
C3	F11	1.349706
C4	F8	1.346835
C4	C28	1.563181
C4	F9	1.345938
C5	C6	1.499169
C5	F17	1.365581
C5	F16	1.378573
C6	H26	1.090601
C6	H27	1.091442
C6	C7	1.534597
C7	H24	1.092834
C7	H25	1.091569
C7	O23	1.411072
P18	O20	1.483851
P18	O21	1.652884
P18	O23	1.663530
P18	O19	1.489035
O21	H22	0.961515
C28	F30	1.333380
C28	F29	1.338315
C28	F31	1.337468

Total SCF energy

	Value	Units
Total Energy	-2239.76911777429314	Eh
Nuclear Repulsion	3182.55456361120423	Eh
Electronic Energy	-5422.32368138549737	Eh
One Electron Energy	-9481.08644800568254	Eh
Two Electron Energy	4058.76276662018518	Eh
Potential Energy	-4477.45846743552647	Eh
Kinetic Energy	2237.68934966123334	Eh
Virial Ratio	2.00092942664869
CCSD Energy	-2245.43027124	Eh
CCSD(T) Energy	-2245.62049284
T1 diagnostic	0.011585406

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-24.126357341	30.435880426	6.309523085
y	26.271712779	-29.752516290	-3.480803511
z	-1.026388029	0.182282197	-0.844105832
μ [Debye]			18.441368858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2239.76911777	Eh
Final Single Point Energy	-2245.62049284	Eh
Nuclear Repulsion	3182.55456361	Eh
CCSD Energy	-2245.43027124	Eh
CCSD(T) Energy	-2245.62049284

Report data

This HTML file

Title:	/PFP 6:2 PAP (Deprotonated)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500845
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C8H5F13O4P
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP D3 )
Calculation type:	Single point Minimum
Method:
Calculation type:	Single point
Method:	DFT ( B3LYP D3 )
Calculation type:	Single point
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Single point
Method:

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

IR spectrum / Vibrational frequencies

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment SCF

Frontier orbitals

Final results