TSEF7

Title:	TSEF7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485088
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
TSEF7
Au	-0.046416	-1.869392	0.146459
C	1.154120	0.337216	1.171984
C	-0.058012	-0.013853	1.151831
C	0.310816	2.531887	2.041480
C	1.541495	2.127091	2.442157
H	1.648862	1.497691	3.318040
C	-1.280717	0.671228	1.635759
H	-1.958252	-0.016193	2.142987
H	-1.809766	1.070019	0.765978
C	-0.874790	1.827198	2.601783
P	-0.183959	-3.891891	-0.921003
C	0.795735	-3.980814	-2.438516
C	0.375432	-5.280451	0.093935
H	2.188593	0.256842	0.892613
C	-1.872201	-4.311354	-1.415574
H	-2.253390	-3.545792	-2.093705
H	-1.883187	-5.281715	-1.917410
H	-2.511032	-4.350796	-0.531471
H	0.457837	-3.211169	-3.134782
H	0.680813	-4.965342	-2.898176
H	1.847509	-3.808490	-2.203202
H	1.420271	-5.130735	0.371780
H	0.276451	-6.214039	-0.464892
H	-0.227853	-5.332926	1.001996
H	2.445487	2.566399	2.035975
H	-1.737209	2.483007	2.717084
H	-0.625968	1.398744	3.572783
C	0.120591	3.498905	0.934177
C	-1.010972	4.312443	0.881817
C	1.068924	3.617908	-0.089858
C	-1.176988	5.228656	-0.147885
H	-1.764131	4.253718	1.658220
C	0.896269	4.523433	-1.119768
H	1.941493	2.974721	-0.094865
C	-0.229428	5.353962	-1.163257
H	-2.059222	5.860699	-0.163711
H	1.642410	4.575100	-1.904226
C	-0.455712	6.345621	-2.234692
C	0.401187	6.673641	-3.198120
H	-1.421459	6.844512	-2.197216
H	0.135697	7.421381	-3.937986
H	1.385044	6.223861	-3.286232

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	C3	2.110434
Au1	P11	2.291047
C2	H14	1.074543
C2	C3	1.262109
C3	C7	1.482744
C4	C28	1.482373
C4	C5	1.356087
C4	C10	1.488687
C5	H25	1.084056
C5	H6	1.083902
C7	H9	1.093365
C7	H8	1.090358
C7	C10	1.560207
C10	H27	1.090104
C10	H26	1.089562
P11	C15	1.808511
P11	C13	1.808623
P11	C12	1.808467
C12	H20	1.092607
C12	H21	1.091465
C12	H19	1.091474
C13	H22	1.091467
C13	H23	1.092553
C13	H24	1.091458
C15	H17	1.092502
C15	H16	1.091445
C15	H18	1.091466
C28	C30	1.400766
C28	C29	1.394640
C29	H32	1.083281
C29	C31	1.388270
C30	C33	1.382208
C30	H34	1.084016
C31	C35	1.394472
C31	H36	1.085387
C33	H37	1.083868
C33	C35	1.399594
C35	C38	1.477351
C38	H40	1.087641
C38	C39	1.330438
C39	H42	1.085376
C39	H41	1.084897

Solvation input


CPCM Dielectric	-0.07454868842328Eh
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

Total SCF energy

	Value	Units
Total Energy	-1139.12738000552417	Eh
Nuclear Repulsion	1586.78816007895784	Eh
Electronic Energy	-2725.83442590838604	Eh
One Electron Energy	-4738.14127210106471	Eh
Two Electron Energy	2012.30684619267868	Eh
Potential Energy	-2183.85926430652125	Eh
Kinetic Energy	1044.73188430099708	Eh
Virial Ratio	2.09035379997777

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.762378806	0.966423716	0.204044910
y	266.096209202	-268.275104250	-2.178895048
z	-24.921226075	25.124971054	0.203744979
μ [Debye]			5.586597912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.12738001	Eh
Dispersion correction	-0.11383984	Eh
Final Single Point Energy	-1139.24204606	Eh
CPCM Dielectric	-0.07454869	Eh
Nuclear Repulsion	1586.78816008	Eh
Zero point vibrational energy	0.35186266	Eh


Total enthalpy	-1138.86680796	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.036373	Eh
Rotational entropy	0.01689154	Eh
Translational entropy	0.02101804	Eh
Final entropy	0.07428258	Eh
Final Gibbs free energy	-1138.93640492	Eh

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