7_OTf_hess

Title:	7_OTf_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292073
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C6H13F3N2O3S
Calculation type:	Single point
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

28
7_OTf_hess
C	-0.277165	2.428488	-0.061774
N	-1.159868	1.290261	0.153212
C	-0.879627	0.166656	-0.462939
N	-1.359557	-1.037562	-0.280235
C	-2.145090	-1.489667	0.857942
C	-0.947843	-2.092843	-1.196596
O	1.627003	-0.456147	0.718315
S	2.505858	-0.772827	-0.412079
O	2.985703	-2.150131	-0.462186
C	4.023444	0.191131	-0.023395
F	3.749195	1.492128	0.075502
F	4.543925	-0.209240	1.135753
F	4.947135	0.034225	-0.970047
O	2.074339	-0.220326	-1.702637
C	-2.247852	1.532775	1.086581
H	-0.843318	3.271450	-0.455181
H	0.179609	2.720436	0.883598
H	0.517406	2.171159	-0.755980
H	-0.148232	0.254436	-1.254167
H	-3.213510	-1.455694	0.648438
H	-1.924935	-0.907785	1.746813
H	-1.869529	-2.521384	1.064559
H	-1.827314	-2.595929	-1.594910
H	-0.330693	-2.820083	-0.669353
H	-0.377647	-1.683516	-2.024948
H	-1.927992	1.409129	2.120972
H	-3.097073	0.889453	0.882390
H	-2.576374	2.561504	0.951953

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	N2	1.456346
C1	H17	1.089773
C1	H16	1.088983
C1	H18	1.086040
N2	C15	1.453857
N2	C3	1.311741
C3	N4	1.309143
C3	H19	1.081058
N4	C6	1.456998
N4	C5	1.454960
C5	H20	1.089297
C5	H22	1.087688
C5	H21	1.084964
C6	H24	1.089834
C6	H23	1.088678
C6	H25	1.085744
O7	S8	1.466446
S8	C10	1.839391
S8	O14	1.468675
S8	O9	1.459359
C10	F11	1.333262
C10	F12	1.332224
C10	F13	1.331906
C15	H26	1.089754
C15	H28	1.088271
C15	H27	1.084773

Solvation input


CPCM Dielectric	-0.04318478Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
S	2.1600
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-1267.14778512	Eh
Nuclear Repulsion	1346.11266777	Eh
Electronic Energy	-2613.26045289	Eh
One Electron Energy	-4425.20582424	Eh
Two Electron Energy	1811.94537135	Eh
Potential Energy	-2527.81548114	Eh
Kinetic Energy	1260.66769602	Eh
Virial Ratio	2.00514020
Dispersion correction	-0.016899938	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.06131	35.82336	-6.23795
y	1.15554	0.52364	1.67918
z	2.33186	-1.55520	0.77666
μ [Debye]			16.53827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1267.14778512	Eh
Final Single Point Energy	-1267.09339315
CPCM Dielectric	-0.04318478	Eh
Nuclear Repulsion	1346.11266777	Eh
Zero point vibrational energy	0.20892483	Eh
Dispersion correction	-0.016899938	Eh


Total enthalpy	-1266.86553108	Eh
Final Gibbs free energy	-1266.92972474	Eh

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