/PFASA N-TAmP-FHxSA (Protonated)

JOB |

Atomic coordinates [Å]

46
/PFASA N-TAmP-FHxSA (Protonated)
C	-3.365078	-0.319642	0.572952
C	-3.136232	1.202886	0.874833
C	-2.652326	-1.266966	1.599928
C	-3.463350	2.121976	-0.344658
F	-3.933777	1.573193	1.896087
F	-1.854718	1.409632	1.214265
F	-2.892646	-0.579195	-0.662391
F	-4.691692	-0.553782	0.592240
C	-3.214864	-2.728044	1.583114
F	-2.815097	-0.758767	2.837155
F	-1.339583	-1.293034	1.305956
S	-3.699194	3.926854	0.133315
F	-2.463834	2.088208	-1.238260
F	-4.602047	1.727094	-0.951797
C	-2.287142	-3.778585	2.276423
F	-4.400112	-2.738716	2.218442
F	-3.396795	-3.117175	0.304637
O	-2.531101	4.323617	0.845846
O	-5.027296	4.034700	0.676939
F	-2.955988	-4.924621	2.393176
F	-1.190859	-3.992014	1.551849
N	-3.709027	4.696405	-1.297232
C	-4.869083	4.748241	-2.190404
H	-4.540388	4.493039	-3.196853
H	-5.571003	3.977942	-1.887940
C	-5.522051	6.138016	-2.210839
F	-1.935683	-3.352961	3.491975
H	-6.329511	6.141824	-2.945481
H	-4.786578	6.850665	-2.586828
C	-5.979110	6.670029	-0.855570
H	-5.909634	7.754664	-0.826801
H	-5.354390	6.270756	-0.063798
N	-7.419685	6.368195	-0.445020
C	-7.542454	6.685886	1.019141
C	-8.364909	7.237082	-1.217924
C	-7.795046	4.928948	-0.649528
H	-8.254423	7.033906	-2.278311
H	-9.380887	7.012179	-0.906291
H	-8.135060	8.278519	-1.012304
H	-8.800148	4.785807	-0.263080
H	-7.783544	4.705636	-1.711061
H	-7.089310	4.304402	-0.113225
H	-8.577222	6.550838	1.320884
H	-6.896243	6.010645	1.572213
H	-7.238918	7.716310	1.181161
H	-2.790515	4.870285	-1.680151

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	C2	1.568947
C1	C3	1.568476
C1	F7	1.347825
C1	F8	1.347256
C2	F5	1.347652
C2	F6	1.341729
C2	C4	1.561695
C3	F10	1.347402
C3	F11	1.345509
C3	C9	1.565720
C4	F14	1.349511
C4	S12	1.881931
C4	F13	1.341155
C9	F17	1.348712
C9	F16	1.344830
C9	C15	1.563644
S12	O18	1.424627
S12	N22	1.624429
S12	O19	1.439101
C15	F27	1.335008
C15	F20	1.332060
C15	F21	1.331314
N22	H46	1.010211
N22	C23	1.464982
C23	H25	1.085144
C23	C26	1.535663
C23	H24	1.089086
C26	H28	1.091652
C26	C30	1.526006
C26	H29	1.090943
C30	H32	1.084711
C30	N33	1.528042
C30	H31	1.087239
N33	C34	1.503252
N33	C35	1.498597
N33	C36	1.501383
C34	H43	1.086293
C34	H45	1.086351
C34	H44	1.086015
C35	H37	1.085315
C35	H38	1.086236
C35	H39	1.086140
C36	H40	1.086306
C36	H42	1.084316
C36	H41	1.084828

Total SCF energy

	Value	Units
Total Energy	-2422.65639713667315	Eh
Nuclear Repulsion	4039.25790835703174	Eh
Electronic Energy	-6461.91428640464710	Eh
One Electron Energy	-11369.97583115063571	Eh
Two Electron Energy	4908.06154474598861	Eh
Potential Energy	-4837.82841826757158	Eh
Kinetic Energy	2415.17202113089843	Eh
Virial Ratio	2.00309889976378

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-53.684806921	47.926577724	-5.758229197
y	100.616238218	-91.464460463	9.151777754
z	-29.951152926	26.516728866	-3.434424060
μ [Debye]			28.836528390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2422.65639714	Eh
Dispersion correction	-0.09284701	Eh
Final Single Point Energy	-2422.75818135	Eh
Nuclear Repulsion	4039.25790836	Eh

JOB |

Atomic coordinates [Å]

46
/PFASA N-TAmP-FHxSA (Protonated)
C	-3.365078	-0.319642	0.572952
C	-3.136232	1.202886	0.874833
C	-2.652326	-1.266966	1.599928
C	-3.463350	2.121976	-0.344658
F	-3.933777	1.573193	1.896087
F	-1.854718	1.409632	1.214265
F	-2.892646	-0.579195	-0.662391
F	-4.691692	-0.553782	0.592240
C	-3.214864	-2.728044	1.583114
F	-2.815097	-0.758767	2.837155
F	-1.339583	-1.293034	1.305956
S	-3.699194	3.926854	0.133315
F	-2.463834	2.088208	-1.238260
F	-4.602047	1.727094	-0.951797
C	-2.287142	-3.778585	2.276423
F	-4.400112	-2.738716	2.218442
F	-3.396795	-3.117175	0.304637
O	-2.531101	4.323617	0.845846
O	-5.027296	4.034700	0.676939
F	-2.955988	-4.924621	2.393176
F	-1.190859	-3.992014	1.551849
N	-3.709027	4.696405	-1.297232
C	-4.869083	4.748241	-2.190404
H	-4.540388	4.493039	-3.196853
H	-5.571003	3.977942	-1.887940
C	-5.522051	6.138016	-2.210839
F	-1.935683	-3.352961	3.491975
H	-6.329511	6.141824	-2.945481
H	-4.786578	6.850665	-2.586828
C	-5.979110	6.670029	-0.855570
H	-5.909634	7.754664	-0.826801
H	-5.354390	6.270756	-0.063798
N	-7.419685	6.368195	-0.445020
C	-7.542454	6.685886	1.019141
C	-8.364909	7.237082	-1.217924
C	-7.795046	4.928948	-0.649528
H	-8.254423	7.033906	-2.278311
H	-9.380887	7.012179	-0.906291
H	-8.135060	8.278519	-1.012304
H	-8.800148	4.785807	-0.263080
H	-7.783544	4.705636	-1.711061
H	-7.089310	4.304402	-0.113225
H	-8.577222	6.550838	1.320884
H	-6.896243	6.010645	1.572213
H	-7.238918	7.716310	1.181161
H	-2.790515	4.870285	-1.680151

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	C2	1.568947
C1	C3	1.568476
C1	F7	1.347825
C1	F8	1.347256
C2	F5	1.347652
C2	F6	1.341729
C2	C4	1.561695
C3	F10	1.347402
C3	F11	1.345509
C3	C9	1.565720
C4	F14	1.349511
C4	S12	1.881931
C4	F13	1.341155
C9	F17	1.348712
C9	F16	1.344830
C9	C15	1.563644
S12	O18	1.424627
S12	N22	1.624429
S12	O19	1.439101
C15	F27	1.335008
C15	F20	1.332060
C15	F21	1.331314
N22	H46	1.010211
N22	C23	1.464982
C23	H25	1.085144
C23	C26	1.535663
C23	H24	1.089086
C26	H28	1.091652
C26	C30	1.526006
C26	H29	1.090943
C30	H32	1.084711
C30	N33	1.528042
C30	H31	1.087239
N33	C34	1.503252
N33	C35	1.498597
N33	C36	1.501383
C34	H43	1.086293
C34	H45	1.086351
C34	H44	1.086015
C35	H37	1.085315
C35	H38	1.086236
C35	H39	1.086140
C36	H40	1.086306
C36	H42	1.084316
C36	H41	1.084828

Total SCF energy

	Value	Units
Total Energy	-2422.66533522752752	Eh
Nuclear Repulsion	4004.96454505367910	Eh
Electronic Energy	-6427.62987857008375	Eh
One Electron Energy	-11302.02715111572797	Eh
Two Electron Energy	4874.39727254564423	Eh
Potential Energy	-4837.32649736886015	Eh
Kinetic Energy	2414.66116214133217	Eh
Virial Ratio	2.00331482247352

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-53.684806921	47.926688071	-5.758118850
y	100.616238218	-91.464424139	9.151814079
z	-29.951152926	26.516745346	-3.434407580
μ [Debye]			28.836447830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2422.66533523	Eh
Dispersion correction	-0.09284701	Eh
Final Single Point Energy	-2422.75818223	Eh
Nuclear Repulsion	4004.96454505	Eh
Zero point vibrational energy	0.31454067	Eh


Total enthalpy	-2422.41177742	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.05031302	Eh
Rotational entropy	0.0174362	Eh
Translational entropy	0.02114868	Eh
Final entropy	0.0888979	Eh
Final Gibbs free energy	-2422.50067532	Eh

JOB |

Atomic coordinates [Å]

46
/PFASA N-TAmP-FHxSA (Protonated)
C	-3.365078	-0.319642	0.572952
C	-3.136232	1.202886	0.874833
C	-2.652326	-1.266966	1.599928
C	-3.463350	2.121976	-0.344658
F	-3.933777	1.573193	1.896087
F	-1.854718	1.409632	1.214265
F	-2.892646	-0.579195	-0.662391
F	-4.691692	-0.553782	0.592240
C	-3.214864	-2.728044	1.583114
F	-2.815097	-0.758767	2.837155
F	-1.339583	-1.293034	1.305956
S	-3.699194	3.926854	0.133315
F	-2.463834	2.088208	-1.238260
F	-4.602047	1.727094	-0.951797
C	-2.287142	-3.778585	2.276423
F	-4.400112	-2.738716	2.218442
F	-3.396795	-3.117175	0.304637
O	-2.531101	4.323617	0.845846
O	-5.027296	4.034700	0.676939
F	-2.955988	-4.924621	2.393176
F	-1.190859	-3.992014	1.551849
N	-3.709027	4.696405	-1.297232
C	-4.869083	4.748241	-2.190404
H	-4.540388	4.493039	-3.196853
H	-5.571003	3.977942	-1.887940
C	-5.522051	6.138016	-2.210839
F	-1.935683	-3.352961	3.491975
H	-6.329511	6.141824	-2.945481
H	-4.786578	6.850665	-2.586828
C	-5.979110	6.670029	-0.855570
H	-5.909634	7.754664	-0.826801
H	-5.354390	6.270756	-0.063798
N	-7.419685	6.368195	-0.445020
C	-7.542454	6.685886	1.019141
C	-8.364909	7.237082	-1.217924
C	-7.795046	4.928948	-0.649528
H	-8.254423	7.033906	-2.278311
H	-9.380887	7.012179	-0.906291
H	-8.135060	8.278519	-1.012304
H	-8.800148	4.785807	-0.263080
H	-7.783544	4.705636	-1.711061
H	-7.089310	4.304402	-0.113225
H	-8.577222	6.550838	1.320884
H	-6.896243	6.010645	1.572213
H	-7.238918	7.716310	1.181161
H	-2.790515	4.870285	-1.680151

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	C2	1.568947
C1	C3	1.568476
C1	F7	1.347825
C1	F8	1.347256
C2	F5	1.347652
C2	F6	1.341729
C2	C4	1.561695
C3	F10	1.347402
C3	F11	1.345509
C3	C9	1.565720
C4	F14	1.349511
C4	S12	1.881931
C4	F13	1.341155
C9	F17	1.348712
C9	F16	1.344830
C9	C15	1.563644
S12	O18	1.424627
S12	N22	1.624429
S12	O19	1.439101
C15	F27	1.335008
C15	F20	1.332060
C15	F21	1.331314
N22	H46	1.010211
N22	C23	1.464982
C23	H25	1.085144
C23	C26	1.535663
C23	H24	1.089086
C26	H28	1.091652
C26	C30	1.526006
C26	H29	1.090943
C30	H32	1.084711
C30	N33	1.528042
C30	H31	1.087239
N33	C34	1.503252
N33	C35	1.498597
N33	C36	1.501383
C34	H43	1.086293
C34	H45	1.086351
C34	H44	1.086015
C35	H37	1.085315
C35	H38	1.086236
C35	H39	1.086140
C36	H40	1.086306
C36	H42	1.084316
C36	H41	1.084828

Total SCF energy

	Value	Units
Total Energy	-2413.16362808611484	Eh
Nuclear Repulsion	4004.96454505367910	Eh
Electronic Energy	-6418.12817313979394	Eh
One Electron Energy	-11298.80754590208016	Eh
Two Electron Energy	4880.67937276228622	Eh
Potential Energy	-4824.04991560959024	Eh
Kinetic Energy	2410.88628752347586	Eh
Virial Ratio	2.00094460720708
CCSD Energy	-2419.56205786	Eh
CCSD(T) Energy	-2419.78459842
T1 diagnostic	0.011340576

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-53.684806921	47.852667422	-5.832139499
y	100.616238218	-91.410126533	9.206111685
z	-29.951152926	26.398655914	-3.552497012
μ [Debye]			29.135101485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2413.16362809	Eh
Final Single Point Energy	-2419.78459842	Eh
Nuclear Repulsion	4004.96454505	Eh
CCSD Energy	-2419.56205786	Eh
CCSD(T) Energy	-2419.78459842

Report data

This HTML file

Title:	/PFASA N-TAmP-FHxSA (Protonated)
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500794
Program:	Orca 6.1.0 - RELEASE
Author:	Armentrout, Peter: Ieritano, Christian: Dodds, James: Hopkins, Scott: Baker, Erin: Fry, Allison
Formula:	C12H16F13N2O2S
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