TSFG11

Title:	TSFG11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485093
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
TSFG11
C	-1.406314	0.119592	0.602036
H	-2.167413	-0.417554	0.034986
H	-1.776140	1.145369	0.721879
C	-0.079399	0.136674	-0.129431
C	1.002544	0.317045	0.634826
H	2.002583	0.354867	0.212601
C	0.943527	0.555933	2.123989
H	1.858516	0.230822	2.624973
H	0.889441	1.639724	2.333221
C	-0.231454	-0.001989	2.824970
C	-1.302105	-0.545366	1.978361
H	-0.971565	-1.590783	1.828787
H	-2.261841	-0.587079	2.487438
Au	-0.008145	-0.089738	-2.175966
P	0.066806	-0.347364	-4.469946
C	1.743708	-0.445956	-5.152526
C	-0.753889	-1.846467	-5.075959
C	-0.717107	0.999628	-5.396619
H	-0.219621	1.941870	-5.158486
H	-0.647946	0.813325	-6.471033
H	-1.767304	1.076144	-5.108123
H	2.289683	0.467457	-4.908237
H	1.706675	-0.568022	-6.237671
H	2.267122	-1.295278	-4.709094
H	-0.282195	-2.724314	-4.630042
H	-0.680355	-1.907723	-6.164393
H	-1.805628	-1.828056	-4.783554
C	-0.291978	-0.029574	4.253732
C	-1.349311	-0.689199	4.912371
C	0.719973	0.590535	5.016180
C	-1.375398	-0.734270	6.292911
H	-2.132813	-1.178492	4.352298
C	0.666180	0.559586	6.395828
H	1.541300	1.113339	4.544392
C	-0.380983	-0.110292	7.034544
H	-2.178059	-1.251237	6.804683
O	1.653805	1.188365	7.084441
H	-0.413780	-0.138311	8.119807
H	1.499308	1.093520	8.035391

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	1.532090
C1	H3	1.096974
C1	H2	1.090570
C1	C4	1.515269
C4	Au14	2.060254
C4	C5	1.336871
C5	H6	1.086178
C5	C7	1.509356
C7	H9	1.105127
C7	C10	1.477576
C7	H8	1.092651
C10	C11	1.469115
C10	C28	1.430309
C11	H13	1.087195
C11	H12	1.106583
Au14	P15	2.309618
P15	C16	1.813184
P15	C18	1.813182
P15	C17	1.813312
C16	H24	1.091761
C16	H23	1.092617
C16	H22	1.091828
C17	H25	1.091766
C17	H26	1.092634
C17	H27	1.091785
C18	H20	1.092638
C18	H21	1.091787
C18	H19	1.091797
C28	C29	1.409561
C28	C30	1.410641
C29	C31	1.381522
C29	H32	1.080261
C30	H34	1.081890
C30	C33	1.381043
C31	H36	1.083250
C31	C35	1.388607
C33	O37	1.358291
C33	C35	1.397585
C35	H38	1.086120
O37	H39	0.968076

Solvation input


CPCM Dielectric	-0.07805466513584Eh
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	-1136.96427634485303	Eh
Nuclear Repulsion	1479.43400381799620	Eh
Electronic Energy	-2616.31278006932189	Eh
One Electron Energy	-4525.19860150232944	Eh
Two Electron Energy	1908.88582143300755	Eh
Potential Energy	-2179.64237757856972	Eh
Kinetic Energy	1042.67810123371669	Eh
Virial Ratio	2.09042692562506

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.846376563	4.005932617	-0.840443947
y	2.576865228	-3.068900094	-0.492034866
z	282.508469729	-278.353635798	4.154833931
μ [Debye]			10.846983911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.96427634	Eh
Dispersion correction	-0.10367913	Eh
Final Single Point Energy	-1137.0683905	Eh
CPCM Dielectric	-0.07805467	Eh
Nuclear Repulsion	1479.43400382	Eh
Zero point vibrational energy	0.32481489	Eh


Total enthalpy	-1136.7218358	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03119744	Eh
Rotational entropy	0.0166523	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.0688362	Eh
Final Gibbs free energy	-1136.78905959	Eh

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