/PFP 8:8 PFPi

JOB |

Atomic coordinates [Å]

53
/PFP 8:8 PFPi
C	-0.492052	-0.964297	6.715904
C	-1.295103	-0.449500	7.962356
C	-0.596621	-0.771805	9.327020
C	-1.536728	-0.653229	10.570090
C	-0.926269	-0.277512	5.372192
C	-0.474444	-1.071097	4.094794
C	-0.498047	-0.210262	2.782345
F	-2.431967	-1.640568	10.596989
F	-2.179432	0.517599	10.571936
F	0.424032	0.085676	9.514523
F	-0.114389	-2.031454	9.313155
F	-1.447235	0.887296	7.886833
F	-2.515449	-1.025194	7.965938
F	0.817426	-0.722443	6.931718
F	-0.681255	-2.295810	6.629743
F	-0.393337	0.959159	5.357601
F	-2.272677	-0.173552	5.376613
F	0.779612	-1.523218	4.315221
F	-1.299989	-2.130608	3.968044
F	0.581889	0.599071	2.821107
F	-1.614243	0.550992	2.819234
C	-0.478473	-1.040145	1.464667
F	0.383766	-2.084048	1.657940
F	-1.725782	-1.582400	1.317791
P	0.036806	0.020952	-0.060725
O	1.509064	-0.065887	-0.143752
O	-0.796870	1.242569	-0.037195
F	-0.793005	-0.731765	11.680034
C	-0.615860	-1.104622	-1.493709
C	-2.049971	-0.806644	-2.019150
C	-2.635769	-1.901957	-2.981215
C	-3.854131	-1.399662	-3.835030
C	-4.711411	-2.567137	-4.441514
C	-5.630926	-2.109170	-5.628308
C	-6.789779	-3.116256	-5.939767
C	-7.454015	-2.913503	-7.340027
F	-0.573644	-2.433094	-1.150895
F	0.226353	-0.941547	-2.553610
F	-2.033845	0.363355	-2.698936
F	-2.911763	-0.700467	-0.988665
F	-3.054112	-2.960147	-2.250548
F	-1.689901	-2.324832	-3.844676
F	-4.672847	-0.648736	-3.074204
F	-3.396199	-0.646763	-4.858636
F	-3.899161	-3.537184	-4.905665
F	-5.499301	-3.082937	-3.475481
F	-6.191322	-0.918425	-5.338745
F	-4.877595	-1.974793	-6.739729
F	-6.325044	-4.381964	-5.900922
F	-7.757352	-2.976527	-5.014356
F	-7.804258	-1.637459	-7.521516
F	-6.633940	-3.283269	-8.323849
F	-8.555820	-3.670386	-7.406466

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	1.349000
C1	F15	1.347645
C1	C2	1.569570
C1	C5	1.570280
C2	F12	1.347543
C2	C3	1.566546
C2	F13	1.349326
C3	F11	1.348872
C3	F10	1.346166
C3	C4	1.563037
C4	F28	1.338382
C4	F8	1.333047
C4	F9	1.335631
C5	F16	1.346694
C5	C6	1.570245
C5	F17	1.350423
C6	F18	1.351169
C6	F19	1.349131
C6	C7	1.569750
C7	F21	1.351578
C7	F20	1.350105
C7	C22	1.557358
C22	F23	1.367678
C22	F24	1.367989
P25	O26	1.477152
P25	O27	1.479161
P25	C22	1.928279
P25	C29	1.935545
C29	F37	1.372640
C29	F38	1.363564
C29	C30	1.556134
C30	F40	1.347538
C30	F39	1.353243
C30	C31	1.571127
C31	F42	1.348723
C31	F41	1.352276
C31	C32	1.570257
C32	F44	1.350677
C32	F43	1.346492
C32	C33	1.570271
C33	C34	1.569625
C33	F45	1.347656
C33	F46	1.349089
C34	F48	1.349378
C34	C35	1.566579
C34	F47	1.347503
C35	C36	1.563025
C35	F49	1.348890
C35	F50	1.346145
C36	F52	1.333100
C36	F53	1.338380
C36	F51	1.335626

Total SCF energy

	Value	Units
Total Energy	-4496.40547847880589	Eh
Nuclear Repulsion	9384.46294402684725	Eh
Electronic Energy	-13880.86840866967941	Eh
One Electron Energy	-25007.00346979281312	Eh
Two Electron Energy	11126.13506112313371	Eh
Potential Energy	-8979.06833227325296	Eh
Kinetic Energy	4482.66285379444707	Eh
Virial Ratio	2.00306572792391

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.158637675	-8.891241372	-3.732603697
y	3.226645519	-5.138682451	-1.912036932
z	-1.794482582	3.224385639	1.429903058
μ [Debye]			11.262442299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4496.40547848	Eh
Dispersion correction	-0.10717928	Eh
Final Single Point Energy	-4496.52674042	Eh
Nuclear Repulsion	9384.46294403	Eh

JOB |

Atomic coordinates [Å]

53
/PFP 8:8 PFPi
C	-0.492052	-0.964297	6.715904
C	-1.295103	-0.449500	7.962356
C	-0.596621	-0.771805	9.327020
C	-1.536728	-0.653229	10.570090
C	-0.926269	-0.277512	5.372192
C	-0.474444	-1.071097	4.094794
C	-0.498047	-0.210262	2.782345
F	-2.431967	-1.640568	10.596989
F	-2.179432	0.517599	10.571936
F	0.424032	0.085676	9.514523
F	-0.114389	-2.031454	9.313155
F	-1.447235	0.887296	7.886833
F	-2.515449	-1.025194	7.965938
F	0.817426	-0.722443	6.931718
F	-0.681255	-2.295810	6.629743
F	-0.393337	0.959159	5.357601
F	-2.272677	-0.173552	5.376613
F	0.779612	-1.523218	4.315221
F	-1.299989	-2.130608	3.968044
F	0.581889	0.599071	2.821107
F	-1.614243	0.550992	2.819234
C	-0.478473	-1.040145	1.464667
F	0.383766	-2.084048	1.657940
F	-1.725782	-1.582400	1.317791
P	0.036806	0.020952	-0.060725
O	1.509064	-0.065887	-0.143752
O	-0.796870	1.242569	-0.037195
F	-0.793005	-0.731765	11.680034
C	-0.615860	-1.104622	-1.493709
C	-2.049971	-0.806644	-2.019150
C	-2.635769	-1.901957	-2.981215
C	-3.854131	-1.399662	-3.835030
C	-4.711411	-2.567137	-4.441514
C	-5.630926	-2.109170	-5.628308
C	-6.789779	-3.116256	-5.939767
C	-7.454015	-2.913503	-7.340027
F	-0.573644	-2.433094	-1.150895
F	0.226353	-0.941547	-2.553610
F	-2.033845	0.363355	-2.698936
F	-2.911763	-0.700467	-0.988665
F	-3.054112	-2.960147	-2.250548
F	-1.689901	-2.324832	-3.844676
F	-4.672847	-0.648736	-3.074204
F	-3.396199	-0.646763	-4.858636
F	-3.899161	-3.537184	-4.905665
F	-5.499301	-3.082937	-3.475481
F	-6.191322	-0.918425	-5.338745
F	-4.877595	-1.974793	-6.739729
F	-6.325044	-4.381964	-5.900922
F	-7.757352	-2.976527	-5.014356
F	-7.804258	-1.637459	-7.521516
F	-6.633940	-3.283269	-8.323849
F	-8.555820	-3.670386	-7.406466

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	1.349000
C1	F15	1.347645
C1	C2	1.569570
C1	C5	1.570280
C2	F12	1.347543
C2	C3	1.566546
C2	F13	1.349326
C3	F11	1.348872
C3	F10	1.346166
C3	C4	1.563037
C4	F28	1.338382
C4	F8	1.333047
C4	F9	1.335631
C5	F16	1.346694
C5	C6	1.570245
C5	F17	1.350423
C6	F18	1.351169
C6	F19	1.349131
C6	C7	1.569750
C7	F21	1.351578
C7	F20	1.350105
C7	C22	1.557358
C22	F23	1.367678
C22	F24	1.367989
P25	O26	1.477152
P25	O27	1.479161
P25	C22	1.928279
P25	C29	1.935545
C29	F37	1.372640
C29	F38	1.363564
C29	C30	1.556134
C30	F40	1.347538
C30	F39	1.353243
C30	C31	1.571127
C31	F42	1.348723
C31	F41	1.352276
C31	C32	1.570257
C32	F44	1.350677
C32	F43	1.346492
C32	C33	1.570271
C33	C34	1.569625
C33	F45	1.347656
C33	F46	1.349089
C34	F48	1.349378
C34	C35	1.566579
C34	F47	1.347503
C35	C36	1.563025
C35	F49	1.348890
C35	F50	1.346145
C36	F52	1.333100
C36	F53	1.338380
C36	F51	1.335626

Total SCF energy

	Value	Units
Total Energy	-4496.41956172494247	Eh
Nuclear Repulsion	9267.62710346966378	Eh
Electronic Energy	-13764.04665262459821	Eh
One Electron Energy	-24773.20186381819440	Eh
Two Electron Energy	11009.15521119359619	Eh
Potential Energy	-8978.12202055453599	Eh
Kinetic Energy	4481.70245882959352	Eh
Virial Ratio	2.00328381971596

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.158637675	-8.891202163	-3.732564488
y	3.226645519	-5.138727577	-1.912082058
z	-1.794482582	3.224427786	1.429945205
μ [Debye]			11.262442413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4496.41956172	Eh
Dispersion correction	-0.10717928	Eh
Final Single Point Energy	-4496.526741	Eh
Nuclear Repulsion	9267.62710347	Eh
Zero point vibrational energy	0.20553208	Eh


Total enthalpy	-4496.26961693	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.08740764	Eh
Rotational entropy	0.01933805	Eh
Translational entropy	0.02198481	Eh
Final entropy	0.1287305	Eh
Final Gibbs free energy	-4496.39834743	Eh

JOB |

Atomic coordinates [Å]

53
/PFP 8:8 PFPi
C	-0.492052	-0.964297	6.715904
C	-1.295103	-0.449500	7.962356
C	-0.596621	-0.771805	9.327020
C	-1.536728	-0.653229	10.570090
C	-0.926269	-0.277512	5.372192
C	-0.474444	-1.071097	4.094794
C	-0.498047	-0.210262	2.782345
F	-2.431967	-1.640568	10.596989
F	-2.179432	0.517599	10.571936
F	0.424032	0.085676	9.514523
F	-0.114389	-2.031454	9.313155
F	-1.447235	0.887296	7.886833
F	-2.515449	-1.025194	7.965938
F	0.817426	-0.722443	6.931718
F	-0.681255	-2.295810	6.629743
F	-0.393337	0.959159	5.357601
F	-2.272677	-0.173552	5.376613
F	0.779612	-1.523218	4.315221
F	-1.299989	-2.130608	3.968044
F	0.581889	0.599071	2.821107
F	-1.614243	0.550992	2.819234
C	-0.478473	-1.040145	1.464667
F	0.383766	-2.084048	1.657940
F	-1.725782	-1.582400	1.317791
P	0.036806	0.020952	-0.060725
O	1.509064	-0.065887	-0.143752
O	-0.796870	1.242569	-0.037195
F	-0.793005	-0.731765	11.680034
C	-0.615860	-1.104622	-1.493709
C	-2.049971	-0.806644	-2.019150
C	-2.635769	-1.901957	-2.981215
C	-3.854131	-1.399662	-3.835030
C	-4.711411	-2.567137	-4.441514
C	-5.630926	-2.109170	-5.628308
C	-6.789779	-3.116256	-5.939767
C	-7.454015	-2.913503	-7.340027
F	-0.573644	-2.433094	-1.150895
F	0.226353	-0.941547	-2.553610
F	-2.033845	0.363355	-2.698936
F	-2.911763	-0.700467	-0.988665
F	-3.054112	-2.960147	-2.250548
F	-1.689901	-2.324832	-3.844676
F	-4.672847	-0.648736	-3.074204
F	-3.396199	-0.646763	-4.858636
F	-3.899161	-3.537184	-4.905665
F	-5.499301	-3.082937	-3.475481
F	-6.191322	-0.918425	-5.338745
F	-4.877595	-1.974793	-6.739729
F	-6.325044	-4.381964	-5.900922
F	-7.757352	-2.976527	-5.014356
F	-7.804258	-1.637459	-7.521516
F	-6.633940	-3.283269	-8.323849
F	-8.555820	-3.670386	-7.406466

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	1.349000
C1	F15	1.347645
C1	C2	1.569570
C1	C5	1.570280
C2	F12	1.347543
C2	C3	1.566546
C2	F13	1.349326
C3	F11	1.348872
C3	F10	1.346166
C3	C4	1.563037
C4	F28	1.338382
C4	F8	1.333047
C4	F9	1.335631
C5	F16	1.346694
C5	C6	1.570245
C5	F17	1.350423
C6	F18	1.351169
C6	F19	1.349131
C6	C7	1.569750
C7	F21	1.351578
C7	F20	1.350105
C7	C22	1.557358
C22	F23	1.367678
C22	F24	1.367989
P25	O26	1.477152
P25	O27	1.479161
P25	C22	1.928279
P25	C29	1.935545
C29	F37	1.372640
C29	F38	1.363564
C29	C30	1.556134
C30	F40	1.347538
C30	F39	1.353243
C30	C31	1.571127
C31	F42	1.348723
C31	F41	1.352276
C31	C32	1.570257
C32	F44	1.350677
C32	F43	1.346492
C32	C33	1.570271
C33	C34	1.569625
C33	F45	1.347656
C33	F46	1.349089
C34	F48	1.349378
C34	C35	1.566579
C34	F47	1.347503
C35	C36	1.563025
C35	F49	1.348890
C35	F50	1.346145
C36	F52	1.333100
C36	F53	1.338380
C36	F51	1.335626

Total SCF energy

	Value	Units
Total Energy	-4479.12685420457274	Eh
Nuclear Repulsion	9267.62710346966378	Eh
Electronic Energy	-13746.75395767423652	Eh
One Electron Energy	-24768.82502047740854	Eh
Two Electron Energy	11022.07106280317203	Eh
Potential Energy	-8954.10428818239961	Eh
Kinetic Energy	4474.97743397782597	Eh
Virial Ratio	2.00092724941924
CCSD Energy	-4490.76376749	Eh
CCSD(T) Energy	-4491.1411306
T1 diagnostic	0.011557550

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.158637675	-9.008374386	-3.849736711
y	3.226645519	-5.210217601	-1.983572082
z	-1.794482582	3.246421180	1.451938599
μ [Debye]			11.609968543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4479.1268542	Eh
Final Single Point Energy	-4491.1411306	Eh
Nuclear Repulsion	9267.62710347	Eh
CCSD Energy	-4490.76376749	Eh
CCSD(T) Energy	-4491.1411306

Report data

This HTML file

Title:	/PFP 8:8 PFPi
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500849
Program:	Orca 6.1.1 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C16F34O2P
Calculation type:	Geometry optimization
Method:	DFT ( B3LYP D3 )
Calculation type:	Geometry optimization Minimum
Method:
Calculation type:	Single point
Method:	DFT ( B3LYP D3 )
Calculation type:	Geometry optimization
Method:	( Grid 0.1 )
Calculation type:	Single point
Method:	DLPNO-CCSD(T)
Calculation type:	Geometry optimization
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