SP_TSCD10

Title:	SP_TSCD10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396135
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

41
SP_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	-0.06993549763732Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1100.58597632727310	Eh
Nuclear Repulsion	1484.66982777621843	Eh
Electronic Energy	-2585.17892209044658	Eh
One Electron Energy	-4484.47169120195485	Eh
Two Electron Energy	1899.29276911150828	Eh
Potential Energy	-2106.67038968385350	Eh
Kinetic Energy	1006.08441335658017	Eh
Virial Ratio	2.09393005369739
Dispersion correction	-0.017607189	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1100.58597633	Eh
Final Single Point Energy	-1100.60358352
CPCM Dielectric	-0.0699355	Eh
Nuclear Repulsion	1484.66982778	Eh
Dispersion correction	-0.017607189	Eh

Report data

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