TSFG17

Title:	TSFG17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485097
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
TSFG17
C	-1.522890	2.072526	-0.275588
H	-2.359677	1.602623	-0.790432
H	-1.485615	3.114106	-0.620617
C	-0.200676	1.420182	-0.611390
C	0.782985	1.697536	0.274657
H	1.730952	1.176125	0.322633
C	0.600272	2.837578	1.316179
H	1.519767	3.005850	1.863262
H	0.184056	3.738783	0.872243
C	-0.355394	1.921052	1.887115
C	-1.709537	1.972552	1.244540
H	-2.303114	1.096242	1.495127
H	-2.223355	2.846519	1.662467
Au	0.044061	0.214112	-2.255023
P	0.302785	-1.133493	-4.114298
C	0.342451	-0.214390	-5.674953
C	1.830110	-2.107243	-4.113265
C	-1.020181	-2.352227	-4.329790
H	-1.978267	-1.836821	-4.420356
H	-0.841444	-2.949098	-5.227295
H	-1.055290	-3.008150	-3.457849
H	-0.589529	0.341708	-5.792933
H	0.465640	-0.901400	-6.515505
H	1.173643	0.493127	-5.658385
H	2.689272	-1.435222	-4.068829
H	1.890585	-2.716276	-5.018296
H	1.846517	-2.756758	-3.235960
C	-0.051065	1.069698	3.020938
C	-0.751003	-0.141165	3.218834
C	0.917167	1.448433	3.948508
C	-0.480263	-0.943722	4.302992
H	-1.482153	-0.459872	2.490594
C	1.184460	0.656385	5.057402
H	1.450294	2.383803	3.838274
C	0.502449	-0.539207	5.246334
O	-1.082488	-2.128227	4.562675
H	1.925765	0.981206	5.774464
O	0.695108	-1.376043	6.276678
C	-2.081454	-2.564841	3.643231
C	1.675334	-1.015209	7.254770
H	-2.442265	-3.518100	4.026711
H	-2.910872	-1.852713	3.596724
H	-1.660042	-2.709564	2.643819
H	1.409226	-0.073913	7.742719
H	1.669902	-1.821203	7.986482
H	2.666734	-0.936745	6.801174

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	C11	1.534803
C1	H3	1.097872
C1	H2	1.089076
C1	C4	1.512139
C4	Au14	2.053297
C4	C5	1.352625
C5	C7	1.554943
C5	H6	1.082965
C7	H9	1.087421
C7	H8	1.083091
C7	C10	1.441973
C10	C11	1.499753
C10	C28	1.450164
C11	H13	1.096581
C11	H12	1.087680
Au14	P15	2.310818
P15	C16	1.811620
P15	C17	1.811329
P15	C18	1.811626
C16	H24	1.091666
C16	H23	1.092559
C16	H22	1.091673
C17	H27	1.091697
C17	H25	1.091671
C17	H26	1.092547
C18	H21	1.091672
C18	H20	1.092574
C18	H19	1.091684
C28	C29	1.412539
C28	C30	1.393305
C29	C31	1.375789
C29	H32	1.080041
C30	H34	1.082263
C30	C33	1.388680
C31	O36	1.353943
C31	C35	1.421003
C33	H37	1.081305
C33	C35	1.389343
C35	O38	1.341276
O36	C39	1.426163
O38	C40	1.430982
C39	H43	1.094238
C39	H42	1.094177
C39	H41	1.089011
C40	H45	1.088604
C40	H46	1.093060
C40	H44	1.093136

Solvation input


CPCM Dielectric	-0.07063999101989Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1290.89189758273233	Eh
Nuclear Repulsion	1927.93321689344975	Eh
Electronic Energy	-3218.74867336175521	Eh
One Electron Energy	-5626.52299623189992	Eh
Two Electron Energy	2407.77432287014472	Eh
Potential Energy	-2486.83127018809546	Eh
Kinetic Energy	1195.93937260536313	Eh
Virial Ratio	2.07939576800663

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-5.704715442	5.804203124	0.099487682
y	-35.041066358	35.610108171	0.569041813
z	325.522018207	-325.663724362	-0.141706155
μ [Debye]			1.511861404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.89189758	Eh
Dispersion correction	-0.11545509	Eh
Final Single Point Energy	-1291.00893901	Eh
CPCM Dielectric	-0.07063999	Eh
Nuclear Repulsion	1927.93321689	Eh
Zero point vibrational energy	0.38711384	Eh


Total enthalpy	-1290.59646279	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03915814	Eh
Rotational entropy	0.0171568	Eh
Translational entropy	0.02112008	Eh
Final entropy	0.07743502	Eh
Final Gibbs free energy	-1290.67003982	Eh

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