TSAB4

Title:	TSAB4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484693
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12F3
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
TSAB4
C	0.052171	-3.045744	-0.012159
C	1.263738	-2.506705	-0.415831
C	1.410326	-1.128952	-0.460106
C	0.343737	-0.297044	-0.110170
C	-0.872012	-0.855267	0.309250
C	-1.014768	-2.226203	0.355360
H	2.085607	-3.155386	-0.689073
H	2.356061	-0.698152	-0.771377
H	-1.695963	-0.226932	0.625906
H	-1.946581	-2.668733	0.686608
C	0.556104	1.142624	-0.174303
H	1.587257	1.485432	-0.229743
H	0.008993	1.697036	-1.288150
H	-1.470045	1.796915	-0.175813
C	-0.213415	3.577792	-0.040947
C	-1.268694	4.431627	-0.375140
C	0.999107	4.107504	0.412933
C	-1.106773	5.803580	-0.277838
H	-2.213512	4.019023	-0.714114
C	1.153659	5.478395	0.511473
H	1.812055	3.458704	0.719154
C	0.104362	6.324665	0.161551
H	-1.923435	6.465430	-0.539120
H	2.087356	5.891881	0.873008
H	0.230314	7.398067	0.244359
C	-0.436262	2.135489	-0.168216
C	-0.147850	-4.548372	0.056772
F	-1.155405	-4.922402	-0.747449
F	-0.464043	-4.921364	1.306522
F	0.949557	-5.217653	-0.312283

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	1.386149
C1	C6	1.394660
C1	C27	1.517449
C2	H7	1.082089
C2	C3	1.386237
C3	H8	1.084847
C3	C4	1.397189
C4	C11	1.456659
C4	C5	1.401988
C5	C6	1.379120
C5	H9	1.083499
C6	H10	1.083436
C11	H12	1.088057
C11	H13	1.359176
C11	C26	1.403784
H13	C26	1.282476
H14	C26	1.087841
C15	C26	1.464956
C15	C16	1.397975
C15	C17	1.398861
C16	C18	1.384898
C16	H19	1.085277
C17	C20	1.383090
C17	H21	1.084250
C18	H23	1.083167
C18	C22	1.389763
C20	H24	1.083267
C20	C22	1.392710
C22	H25	1.083934
C27	F28	1.342325
C27	F29	1.342005
C27	F30	1.337326

Total SCF energy

	Value	Units
Total Energy	-878.60240890973489	Eh
Nuclear Repulsion	1176.05981483217943	Eh
Electronic Energy	-2054.66224118545415	Eh
One Electron Energy	-3515.42591084290098	Eh
Two Electron Energy	1460.76366965744683	Eh
Potential Energy	-1753.50536244979821	Eh
Kinetic Energy	874.90295354006332	Eh
Virial Ratio	2.00422841796876

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.547022529	-1.267717867	0.279304662
y	39.189168100	-35.017883351	4.171284749
z	-1.432658204	0.966170379	-0.466487824
μ [Debye]			10.692253412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-878.60240891	Eh
Dispersion correction	-0.06675955	Eh
Final Single Point Energy	-878.67024646	Eh
Nuclear Repulsion	1176.05981483	Eh
Zero point vibrational energy	0.22992779	Eh


Total enthalpy	-878.42461588	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02122261	Eh
Rotational entropy	0.01605564	Eh
Translational entropy	0.02016473	Eh
Final entropy	0.05744298	Eh
Final Gibbs free energy	-878.48205886	Eh

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