/PFP Cl-PFOPA

JOB |

Atomic coordinates [Å]

30
/PFP Cl-PFOPA
C	-0.137580	-0.531500	-0.651360
C	0.572337	-1.387998	-1.761399
C	2.119139	-1.541142	-1.529274
C	2.767303	-2.706143	-2.350756
C	-1.546985	0.007520	-1.090358
C	-2.443802	0.463530	0.116420
C	-3.636538	1.397700	-0.301338
F	2.412208	-2.606884	-3.639177
F	2.348936	-3.888147	-1.885011
F	2.363515	-1.782474	-0.225960
F	2.720052	-0.391321	-1.884661
F	0.015956	-2.616089	-1.785460
F	0.396901	-0.809954	-2.965827
F	-0.263537	-1.309057	0.442318
F	0.660872	0.514464	-0.352275
F	-2.175295	-0.981492	-1.762582
F	-1.338290	1.040056	-1.929669
F	-2.906963	-0.655711	0.710572
F	-1.643441	1.114855	0.992647
F	-4.139972	0.904756	-1.456498
F	-3.101182	2.613585	-0.546307
C	-4.774475	1.519030	0.752775
F	-5.446142	0.327297	0.738054
F	-4.156718	1.602537	1.985629
P	-6.015926	2.957406	0.511632
O	-7.039542	2.734869	1.565226
O	-6.253727	3.045276	-0.944785
O	-5.057046	4.205140	0.974822
H	-5.203733	4.348676	1.914984
Cl	4.541802	-2.635127	-2.222210

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	C5	1.571523
C1	C2	1.571546
C1	F15	1.349451
C1	F14	1.347810
C2	F13	1.347427
C2	C3	1.571602
C2	F12	1.348461
C3	F10	1.347809
C3	C4	1.565943
C3	F11	1.345171
C4	F9	1.337566
C4	Cl30	1.780566
C4	F8	1.340139
C5	F17	1.346895
C5	C6	1.571158
C5	F16	1.350853
C6	F18	1.349161
C6	F19	1.353727
C6	C7	1.571564
C7	C22	1.555884
C7	F20	1.353083
C7	F21	1.350923
C22	P25	1.915274
C22	F24	1.381494
C22	F23	1.368057
P25	O28	1.640377
P25	O27	1.478317
P25	O26	1.485723
O28	H29	0.962302

Total SCF energy

	Value	Units
Total Energy	-2930.33225021900853	Eh
Nuclear Repulsion	4057.30707189279428	Eh
Electronic Energy	-6987.63931302916808	Eh
One Electron Energy	-12180.05529528908301	Eh
Two Electron Energy	5192.41598225991493	Eh
Potential Energy	-5852.59374760438277	Eh
Kinetic Energy	2922.26149738537424	Eh
Virial Ratio	2.00276181746256

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-13.876183266	21.939613616	8.063430350
y	11.455951840	-15.624045939	-4.168094099
z	5.216336219	-6.665176340	-1.448840121
μ [Debye]			23.363957116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2930.33225022	Eh
Dispersion correction	-0.06060373	Eh
Final Single Point Energy	-2930.39903866	Eh
Nuclear Repulsion	4057.30707189	Eh

JOB |

Atomic coordinates [Å]

30
/PFP Cl-PFOPA
C	-0.137580	-0.531500	-0.651360
C	0.572337	-1.387998	-1.761399
C	2.119139	-1.541142	-1.529274
C	2.767303	-2.706143	-2.350756
C	-1.546985	0.007520	-1.090358
C	-2.443802	0.463530	0.116420
C	-3.636538	1.397700	-0.301338
F	2.412208	-2.606884	-3.639177
F	2.348936	-3.888147	-1.885011
F	2.363515	-1.782474	-0.225960
F	2.720052	-0.391321	-1.884661
F	0.015956	-2.616089	-1.785460
F	0.396901	-0.809954	-2.965827
F	-0.263537	-1.309057	0.442318
F	0.660872	0.514464	-0.352275
F	-2.175295	-0.981492	-1.762582
F	-1.338290	1.040056	-1.929669
F	-2.906963	-0.655711	0.710572
F	-1.643441	1.114855	0.992647
F	-4.139972	0.904756	-1.456498
F	-3.101182	2.613585	-0.546307
C	-4.774475	1.519030	0.752775
F	-5.446142	0.327297	0.738054
F	-4.156718	1.602537	1.985629
P	-6.015926	2.957406	0.511632
O	-7.039542	2.734869	1.565226
O	-6.253727	3.045276	-0.944785
O	-5.057046	4.205140	0.974822
H	-5.203733	4.348676	1.914984
Cl	4.541802	-2.635127	-2.222210

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	C5	1.571523
C1	C2	1.571546
C1	F15	1.349451
C1	F14	1.347810
C2	F13	1.347427
C2	C3	1.571602
C2	F12	1.348461
C3	F10	1.347809
C3	C4	1.565943
C3	F11	1.345171
C4	F9	1.337566
C4	Cl30	1.780566
C4	F8	1.340139
C5	F17	1.346895
C5	C6	1.571158
C5	F16	1.350853
C6	F18	1.349161
C6	F19	1.353727
C6	C7	1.571564
C7	C22	1.555884
C7	F20	1.353083
C7	F21	1.350923
C22	P25	1.915274
C22	F24	1.381494
C22	F23	1.368057
P25	O28	1.640377
P25	O27	1.478317
P25	O26	1.485723
O28	H29	0.962302

Total SCF energy

	Value	Units
Total Energy	-2930.33843470520787	Eh
Nuclear Repulsion	4023.91193940987387	Eh
Electronic Energy	-6954.25036702769648	Eh
One Electron Energy	-12113.14643073215484	Eh
Two Electron Energy	5158.89606370445836	Eh
Potential Energy	-5852.13095230904310	Eh
Kinetic Energy	2921.79251760383522	Eh
Virial Ratio	2.00292488842034

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-13.876183266	21.939666440	8.063483174
y	11.455951840	-15.624021661	-4.168069820
z	5.216336219	-6.665148164	-1.448811944
μ [Debye]			23.364035629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2930.33843471	Eh
Dispersion correction	-0.06060373	Eh
Final Single Point Energy	-2930.39903844	Eh
Nuclear Repulsion	4023.91193941	Eh
Zero point vibrational energy	0.11973552	Eh


Total enthalpy	-2930.25008649	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04537434	Eh
Rotational entropy	0.01730275	Eh
Translational entropy	0.02119385	Eh
Final entropy	0.08387094	Eh
Final Gibbs free energy	-2930.33395742	Eh

JOB |

Atomic coordinates [Å]

30
/PFP Cl-PFOPA
C	-0.137580	-0.531500	-0.651360
C	0.572337	-1.387998	-1.761399
C	2.119139	-1.541142	-1.529274
C	2.767303	-2.706143	-2.350756
C	-1.546985	0.007520	-1.090358
C	-2.443802	0.463530	0.116420
C	-3.636538	1.397700	-0.301338
F	2.412208	-2.606884	-3.639177
F	2.348936	-3.888147	-1.885011
F	2.363515	-1.782474	-0.225960
F	2.720052	-0.391321	-1.884661
F	0.015956	-2.616089	-1.785460
F	0.396901	-0.809954	-2.965827
F	-0.263537	-1.309057	0.442318
F	0.660872	0.514464	-0.352275
F	-2.175295	-0.981492	-1.762582
F	-1.338290	1.040056	-1.929669
F	-2.906963	-0.655711	0.710572
F	-1.643441	1.114855	0.992647
F	-4.139972	0.904756	-1.456498
F	-3.101182	2.613585	-0.546307
C	-4.774475	1.519030	0.752775
F	-5.446142	0.327297	0.738054
F	-4.156718	1.602537	1.985629
P	-6.015926	2.957406	0.511632
O	-7.039542	2.734869	1.565226
O	-6.253727	3.045276	-0.944785
O	-5.057046	4.205140	0.974822
H	-5.203733	4.348676	1.914984
Cl	4.541802	-2.635127	-2.222210

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	C5	1.571523
C1	C2	1.571546
C1	F15	1.349451
C1	F14	1.347810
C2	F13	1.347427
C2	C3	1.571602
C2	F12	1.348461
C3	F10	1.347809
C3	C4	1.565943
C3	F11	1.345171
C4	F9	1.337566
C4	Cl30	1.780566
C4	F8	1.340139
C5	F17	1.346895
C5	C6	1.571158
C5	F16	1.350853
C6	F18	1.349161
C6	F19	1.353727
C6	C7	1.571564
C7	C22	1.555884
C7	F20	1.353083
C7	F21	1.350923
C22	P25	1.915274
C22	F24	1.381494
C22	F23	1.368057
P25	O28	1.640377
P25	O27	1.478317
P25	O26	1.485723
O28	H29	0.962302

Total SCF energy

	Value	Units
Total Energy	-2920.43219127014572	Eh
Nuclear Repulsion	4023.91193940987387	Eh
Electronic Energy	-6944.34413068001959	Eh
One Electron Energy	-12110.59551108503365	Eh
Two Electron Energy	5166.25138040501406	Eh
Potential Energy	-5838.58872263858302	Eh
Kinetic Energy	2918.15653136843730	Eh
Virial Ratio	2.00077982790753
CCSD Energy	-2926.77017368	Eh
CCSD(T) Energy	-2926.98324336
T1 diagnostic	0.011676182

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-13.876183266	22.160382167	8.284198901
y	11.455951840	-15.640809841	-4.184858000
z	5.216336219	-6.630835703	-1.414499483
μ [Debye]			23.863381437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2920.43219127	Eh
Final Single Point Energy	-2926.98324336	Eh
Nuclear Repulsion	4023.91193941	Eh
CCSD Energy	-2926.77017368	Eh
CCSD(T) Energy	-2926.98324336

Report data

This HTML file

Title:	/PFP Cl-PFOPA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500844
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C8HClF16O3P
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