TSAB2

Title:	TSAB2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484686
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H12Cl
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

27
TSAB2
C	-0.042769	-3.763114	0.023440
C	1.185034	-3.246860	-0.376242
C	1.351671	-1.876076	-0.427350
C	0.298153	-1.018784	-0.090413
C	-0.926399	-1.557961	0.323100
C	-1.098797	-2.925847	0.379375
H	1.993407	-3.917370	-0.637459
H	2.307747	-1.465874	-0.735637
H	-1.743824	-0.916108	0.630896
H	-2.036541	-3.355278	0.707534
C	0.533411	0.418330	-0.168153
H	1.570379	0.746656	-0.184032
H	0.061837	0.931851	-1.277805
H	-1.482005	1.099966	-0.211569
C	-0.210552	2.860123	-0.041962
C	-1.259098	3.722528	-0.380778
C	1.007090	3.382967	0.410778
C	-1.085816	5.093097	-0.290370
H	-2.206813	3.315578	-0.718349
C	1.172901	4.752251	0.502018
H	1.813903	2.728178	0.719788
C	0.130031	5.605244	0.147052
H	-1.896237	5.761079	-0.555314
H	2.109702	5.160542	0.861331
H	0.265220	6.678003	0.224315
C	-0.445384	1.425952	-0.159299
Cl	-0.259834	-5.466498	0.096964

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	C6	1.393880
C1	Cl27	1.718732
C1	C2	1.390598
C2	H7	1.082259
C2	C3	1.381821
C3	H8	1.085075
C3	C4	1.399420
C4	C11	1.458316
C4	C5	1.400440
C5	C6	1.379855
C5	H9	1.083927
C6	H10	1.082341
C11	H13	1.310501
C11	H12	1.087820
C11	C26	1.404785
H13	C26	1.323807
H14	C26	1.087926
C15	C26	1.457999
C15	C16	1.399281
C15	C17	1.400354
C16	C18	1.384435
C16	H19	1.085231
C17	C20	1.382301
C17	H21	1.084059
C18	H23	1.083133
C18	C22	1.389934
C20	H24	1.083238
C20	C22	1.393261
C22	H25	1.084001

Total SCF energy

	Value	Units
Total Energy	-1001.00259104690372	Eh
Nuclear Repulsion	913.41851951764738	Eh
Electronic Energy	-1914.42113056807807	Eh
One Electron Energy	-3160.01657425113262	Eh
Two Electron Energy	1245.59544368305455	Eh
Potential Energy	-1998.60321994637593	Eh
Kinetic Energy	997.60062889947221	Eh
Virial Ratio	2.00341014434923

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.110625274	-0.975205963	0.135419311
y	24.092858245	-21.748665425	2.344192819
z	-1.255084319	0.841574695	-0.413509624
μ [Debye]			6.060239511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1001.00259105	Eh
Dispersion correction	-0.06459428	Eh
Final Single Point Energy	-1001.06819414	Eh
Nuclear Repulsion	913.41851952	Eh
Zero point vibrational energy	0.21571928	Eh


Total enthalpy	-1000.83924799	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01627002	Eh
Rotational entropy	0.01561474	Eh
Translational entropy	0.01995998	Eh
Final entropy	0.05184473	Eh
Final Gibbs free energy	-1000.89109272	Eh

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