TSCD10

Title:	TSCD10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396109
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
TSCD10
Au	0.272225	-1.738969	0.114316
C	0.993004	0.217499	-0.064318
C	0.694014	0.789595	-1.167951
C	0.444851	3.087406	-1.538999
C	1.742160	2.670013	-1.517122
H	2.449980	3.040590	-0.771661
C	-0.021694	0.911418	-2.464340
H	-0.849260	0.186949	-2.493758
H	0.666539	0.669861	-3.287966
C	-0.488001	2.374444	-2.501125
P	-0.482712	-3.915030	0.415385
C	-2.292306	-4.075897	0.352280
C	0.147364	-5.080932	-0.829114
H	1.587956	0.639824	0.750618
C	0.005880	-4.617445	2.019373
H	-0.399973	-3.998525	2.832596
H	-0.377059	-5.644376	2.117926
H	1.102531	-4.628871	2.098665
H	-2.745450	-3.455763	1.139198
H	-2.585803	-5.125864	0.502292
H	-2.661056	-3.730302	-0.624298
H	-0.174142	-4.761690	-1.831018
H	-0.234696	-6.093505	-0.629557
H	1.246443	-5.094312	-0.798923
H	2.182057	2.116260	-2.350523
H	-0.448300	2.804917	-3.512813
H	-1.522831	2.451650	-2.144901
C	-0.095688	4.077076	-0.580578
C	-1.229608	4.828139	-0.918551
C	0.514186	4.291268	0.667414
C	-1.720424	5.785946	-0.032467
H	-1.722238	4.684242	-1.883058
C	0.018011	5.230164	1.572347
H	1.384841	3.695870	0.955087
C	-1.107303	5.982273	1.201270
H	-2.595256	6.380454	-0.307905
H	-1.508222	6.727053	1.895333
C	0.669106	5.439547	2.913994
H	1.084582	6.456289	2.995946
H	-0.060017	5.320536	3.730186
H	1.487197	4.724850	3.080364

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	C2	2.092654
Au1	P11	2.322889
C2	H14	1.093822
C2	C3	1.278552
C3	C7	1.485834
C4	C5	1.362977
C4	C10	1.517964
C4	C28	1.479932
C5	H25	1.093027
C5	H6	1.092725
C7	H9	1.100170
C7	C10	1.535982
C7	H8	1.100266
C10	H26	1.100180
C10	H27	1.097146
P11	C12	1.817826
P11	C15	1.817935
P11	C13	1.817994
C12	H21	1.099599
C12	H19	1.099612
C12	H20	1.100488
C13	H24	1.099575
C13	H22	1.099588
C13	H23	1.100498
C15	H18	1.099573
C15	H16	1.099596
C15	H17	1.100428
C28	C29	1.401462
C28	C30	1.405457
C29	H32	1.092550
C29	C31	1.394073
C30	H34	1.093295
C30	C33	1.395213
C31	H36	1.092994
C31	C35	1.391606
C33	C38	1.505916
C33	C35	1.403459
C35	H37	1.094147
C38	H40	1.100888
C38	H39	1.101409
C38	H41	1.098974

Solvation input


CPCM Dielectric	-0.06836900132866Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1099.78995776481133	Eh
Nuclear Repulsion	1482.80422643477823	Eh
Electronic Energy	-2582.51881245864024	Eh
One Electron Energy	-4478.71453753401602	Eh
Two Electron Energy	1896.19572507537578	Eh
Potential Energy	-2100.87773486838250	Eh
Kinetic Energy	1001.08777710357128	Eh
Virial Ratio	2.09859493135239
Dispersion correction	-0.017607189	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1099.78995776	Eh
Final Single Point Energy	-1099.81041387
CPCM Dielectric	-0.068369	Eh
Nuclear Repulsion	1482.80422643	Eh
Zero point vibrational energy	0.34452337	Eh
Dispersion correction	-0.017607189	Eh


Total enthalpy	-1099.44217695	Eh
Final Gibbs free energy	-1099.51005075	Eh

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