TSEF13

Title:	TSEF13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485071
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H21AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
TSEF13
Au	-0.011309	-1.752443	0.208019
C	1.278690	0.562550	0.835101
C	0.139819	0.122360	1.162191
C	0.572853	2.705365	1.884656
C	1.891269	2.388291	1.912042
H	2.292244	1.797580	2.727495
C	-0.937257	0.741232	1.972189
H	-1.390932	0.027962	2.660861
H	-1.720627	1.079581	1.288566
C	-0.353497	1.949828	2.769514
P	-0.294195	-3.803065	-0.774817
C	0.265363	-3.863073	-2.493680
C	0.596502	-5.133616	0.065928
H	2.188791	0.535759	0.263947
C	-2.021923	-4.335934	-0.815675
H	-2.614231	-3.608616	-1.373731
H	-2.098124	-5.314227	-1.295926
H	-2.407447	-4.398922	0.203513
H	-0.288602	-3.129660	-3.082328
H	0.099266	-4.861775	-2.904380
H	1.329004	-3.622468	-2.538718
H	1.665951	-4.915653	0.060187
H	0.414557	-6.083259	-0.442745
H	0.255131	-5.202655	1.100344
H	2.604049	2.871113	1.253002
H	-1.190167	2.555293	3.117407
H	0.189886	1.567594	3.633668
C	0.010509	3.628131	0.866810
C	-1.105900	4.414154	1.155549
C	0.584643	3.730828	-0.402247
C	-1.627609	5.294125	0.210816
H	-1.567801	4.361200	2.134103
C	0.057597	4.598876	-1.349070
H	1.437473	3.116000	-0.671112
C	-1.051822	5.388768	-1.043839
H	-2.488449	5.902496	0.464007
H	-1.450232	6.062211	-1.794050
C	0.692309	4.659959	-2.687976
O	0.319695	5.380114	-3.587656
H	1.558326	3.985719	-2.825448

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	P11	2.291515
Au1	C3	2.109069
C2	H14	1.074811
C2	C3	1.264034
C3	C7	1.482967
C4	C5	1.356284
C4	C10	1.487257
C4	C28	1.484499
C5	H6	1.083828
C5	H25	1.084208
C7	C10	1.561156
C7	H9	1.093384
C7	H8	1.090341
C10	H26	1.089786
C10	H27	1.090014
P11	C15	1.808497
P11	C13	1.808469
P11	C12	1.808645
C12	H20	1.092551
C12	H21	1.091445
C12	H19	1.091457
C13	H24	1.091475
C13	H23	1.092554
C13	H22	1.091449
C15	H18	1.091485
C15	H16	1.091443
C15	H17	1.092476
C28	C29	1.395554
C28	C30	1.396668
C29	H32	1.083386
C29	C31	1.392498
C30	H34	1.085182
C30	C33	1.388437
C31	H36	1.084097
C31	C35	1.383708
C33	C35	1.395674
C33	C38	1.482990
C35	H37	1.084008
C38	O39	1.211152
C38	H40	1.106112

Solvation input


CPCM Dielectric	-0.08204096583075Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1175.06061307631148	Eh
Nuclear Repulsion	1601.94319365477099	Eh
Electronic Energy	-2776.91591318007295	Eh
One Electron Energy	-4818.55549667175273	Eh
Two Electron Energy	2041.63958349167979	Eh
Potential Energy	-2255.72636885510155	Eh
Kinetic Energy	1080.66575577879007	Eh
Virial Ratio	2.08734880030458

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-7.202801063	7.546156769	0.343355706
y	241.867863592	-244.639714575	-2.771850983
z	-25.809646166	27.553535918	1.743889753
μ [Debye]			8.369505333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1175.06061308	Eh
Dispersion correction	-0.11054336	Eh
Final Single Point Energy	-1175.17189271	Eh
CPCM Dielectric	-0.08204097	Eh
Nuclear Repulsion	1601.94319365	Eh
Zero point vibrational energy	0.32821728	Eh


Total enthalpy	-1174.82077861	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03559864	Eh
Rotational entropy	0.01685613	Eh
Translational entropy	0.02102416	Eh
Final entropy	0.07347894	Eh
Final Gibbs free energy	-1174.89021936	Eh

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