/PFP PFHxPA

JOB |

Atomic coordinates [Å]

24
/PFP PFHxPA
C	-0.363913	-0.739207	-1.355784
C	0.228065	-2.138932	-0.990306
C	-1.697244	-0.389072	-0.609620
C	-2.054944	1.139092	-0.646570
C	-3.559724	1.444726	-0.314380
F	1.229005	-2.418982	-1.838405
F	0.722269	-2.153410	0.248467
F	0.589850	0.172299	-1.070920
F	-0.581615	-0.739754	-2.685841
F	-1.566120	-0.786038	0.675441
F	-2.676725	-1.113751	-1.185854
F	-1.241397	1.755645	0.236103
F	-1.762765	1.593164	-1.887860
F	-3.916022	0.622908	0.699860
F	-4.268832	1.107882	-1.413929
C	-3.857975	2.919450	0.081185
F	-3.341649	3.096975	1.335636
F	-3.104792	3.709962	-0.765217
P	-5.696063	3.456803	0.062844
O	-5.676467	4.839314	0.606650
O	-6.457502	2.308751	0.599172
O	-5.923623	3.540371	-1.559540
H	-5.743928	4.446171	-1.830192
F	-0.694976	-3.098181	-1.100301

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	F9	1.347756
C1	F8	1.349687
C1	C3	1.567523
C1	C2	1.563087
C2	F7	1.333794
C2	F6	1.341485
C2	F24	1.335763
C3	C4	1.569904
C3	F10	1.351354
C3	F11	1.347809
C4	F12	1.349484
C4	F13	1.353644
C4	C5	1.571027
C5	C16	1.555711
C5	F15	1.351039
C5	F14	1.353150
C16	F17	1.368121
C16	F18	1.381517
P19	O20	1.485748
P19	O22	1.640395
P19	C16	1.915112
P19	O21	1.478330
O22	H23	0.962297

Total SCF energy

	Value	Units
Total Energy	-2094.44404128139104	Eh
Nuclear Repulsion	2765.75593772643833	Eh
Electronic Energy	-4860.19997665803476	Eh
One Electron Energy	-8442.81440236865274	Eh
Two Electron Energy	3582.61442571061798	Eh
Potential Energy	-4182.64870534817965	Eh
Kinetic Energy	2088.20466406678815	Eh
Virial Ratio	2.00298791460529

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-11.386488384	16.288020093	4.901531710
y	9.886975203	-13.521499317	-3.634524114
z	-0.197965504	-1.539149876	-1.737115380
μ [Debye]			16.126370952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.44404128	Eh
Dispersion correction	-0.04513885	Eh
Final Single Point Energy	-2094.49474728	Eh
Nuclear Repulsion	2765.75593773	Eh

JOB |

Atomic coordinates [Å]

24
/PFP PFHxPA
C	-0.363913	-0.739207	-1.355784
C	0.228065	-2.138932	-0.990306
C	-1.697244	-0.389072	-0.609620
C	-2.054944	1.139092	-0.646570
C	-3.559724	1.444726	-0.314380
F	1.229005	-2.418982	-1.838405
F	0.722269	-2.153410	0.248467
F	0.589850	0.172299	-1.070920
F	-0.581615	-0.739754	-2.685841
F	-1.566120	-0.786038	0.675441
F	-2.676725	-1.113751	-1.185854
F	-1.241397	1.755645	0.236103
F	-1.762765	1.593164	-1.887860
F	-3.916022	0.622908	0.699860
F	-4.268832	1.107882	-1.413929
C	-3.857975	2.919450	0.081185
F	-3.341649	3.096975	1.335636
F	-3.104792	3.709962	-0.765217
P	-5.696063	3.456803	0.062844
O	-5.676467	4.839314	0.606650
O	-6.457502	2.308751	0.599172
O	-5.923623	3.540371	-1.559540
H	-5.743928	4.446171	-1.830192
F	-0.694976	-3.098181	-1.100301

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	F9	1.347756
C1	F8	1.349687
C1	C3	1.567523
C1	C2	1.563087
C2	F7	1.333794
C2	F6	1.341485
C2	F24	1.335763
C3	C4	1.569904
C3	F10	1.351354
C3	F11	1.347809
C4	F12	1.349484
C4	F13	1.353644
C4	C5	1.571027
C5	C16	1.555711
C5	F15	1.351039
C5	F14	1.353150
C16	F17	1.368121
C16	F18	1.381517
P19	O20	1.485748
P19	O22	1.640395
P19	C16	1.915112
P19	O21	1.478330
O22	H23	0.962297

Total SCF energy

	Value	Units
Total Energy	-2094.44961004628203	Eh
Nuclear Repulsion	2742.33019408024120	Eh
Electronic Energy	-4836.77979912078990	Eh
One Electron Energy	-8395.87559875107581	Eh
Two Electron Energy	3559.09579963028591	Eh
Potential Energy	-4182.24359134289080	Eh
Kinetic Energy	2087.79398129660922	Eh
Virial Ratio	2.00318787620297

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-11.386488384	16.287996413	4.901508029
y	9.886975203	-13.521567057	-3.634591854
z	-0.197965504	-1.539143840	-1.737109343
μ [Debye]			16.126418887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2094.44961005	Eh
Dispersion correction	-0.04513885	Eh
Final Single Point Energy	-2094.49474889	Eh
Nuclear Repulsion	2742.33019408	Eh
Zero point vibrational energy	0.09756504	Eh


Total enthalpy	-2094.37411656	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03405818	Eh
Rotational entropy	0.01648906	Eh
Translational entropy	0.02083113	Eh
Final entropy	0.07137838	Eh
Final Gibbs free energy	-2094.44549493	Eh

JOB |

Atomic coordinates [Å]

24
/PFP PFHxPA
C	-0.363913	-0.739207	-1.355784
C	0.228065	-2.138932	-0.990306
C	-1.697244	-0.389072	-0.609620
C	-2.054944	1.139092	-0.646570
C	-3.559724	1.444726	-0.314380
F	1.229005	-2.418982	-1.838405
F	0.722269	-2.153410	0.248467
F	0.589850	0.172299	-1.070920
F	-0.581615	-0.739754	-2.685841
F	-1.566120	-0.786038	0.675441
F	-2.676725	-1.113751	-1.185854
F	-1.241397	1.755645	0.236103
F	-1.762765	1.593164	-1.887860
F	-3.916022	0.622908	0.699860
F	-4.268832	1.107882	-1.413929
C	-3.857975	2.919450	0.081185
F	-3.341649	3.096975	1.335636
F	-3.104792	3.709962	-0.765217
P	-5.696063	3.456803	0.062844
O	-5.676467	4.839314	0.606650
O	-6.457502	2.308751	0.599172
O	-5.923623	3.540371	-1.559540
H	-5.743928	4.446171	-1.830192
F	-0.694976	-3.098181	-1.100301

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	F9	1.347756
C1	F8	1.349687
C1	C3	1.567523
C1	C2	1.563087
C2	F7	1.333794
C2	F6	1.341485
C2	F24	1.335763
C3	C4	1.569904
C3	F10	1.351354
C3	F11	1.347809
C4	F12	1.349484
C4	F13	1.353644
C4	C5	1.571027
C5	C16	1.555711
C5	F15	1.351039
C5	F14	1.353150
C16	F17	1.368121
C16	F18	1.381517
P19	O20	1.485748
P19	O22	1.640395
P19	C16	1.915112
P19	O21	1.478330
O22	H23	0.962297

Total SCF energy

	Value	Units
Total Energy	-2086.74131140081226	Eh
Nuclear Repulsion	2742.33019408024120	Eh
Electronic Energy	-4829.07150548105346	Eh
One Electron Energy	-8394.02350271049363	Eh
Two Electron Energy	3564.95199722944017	Eh
Potential Energy	-4171.58201602274858	Eh
Kinetic Energy	2084.84070462193631	Eh
Virial Ratio	2.00091163165352
CCSD Energy	-2091.80546778	Eh
CCSD(T) Energy	-2091.97303057
T1 diagnostic	0.011842817

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-11.386488384	16.376401219	4.989912835
y	9.886975203	-13.551101977	-3.664126774
z	-0.197965504	-1.641076952	-1.839042455
μ [Debye]			16.415200750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2086.7413114	Eh
Final Single Point Energy	-2091.97303057	Eh
Nuclear Repulsion	2742.33019408	Eh
CCSD Energy	-2091.80546778	Eh
CCSD(T) Energy	-2091.97303057

Report data

This HTML file

Title:	/PFP PFHxPA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500842
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C6HF13O3P
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