TSCD21

Title:	TSCD21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396097
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
TSCD21
Au	0.253250	-2.564965	0.031097
C	1.031944	-0.728876	-0.589913
C	0.514428	-0.241332	-1.657920
C	0.407179	1.939259	-2.198442
C	1.617449	1.384732	-2.492821
H	2.530217	1.692194	-1.976653
C	-0.520917	-0.192063	-2.727171
H	-1.392535	-0.792403	-2.428223
H	-0.118566	-0.616430	-3.659068
C	-0.814992	1.312338	-2.844399
P	-0.563755	-4.594903	0.815913
C	-2.195795	-4.454497	1.604356
C	-0.764313	-5.850940	-0.482982
H	1.839094	-0.270359	-0.010067
C	0.512167	-5.359371	2.065687
H	0.622374	-4.679111	2.922617
H	0.081657	-6.311584	2.410504
H	1.506093	-5.544363	1.633137
H	-2.136363	-3.759750	2.454650
H	-2.533079	-5.439001	1.962200
H	-2.923569	-4.063034	0.878918
H	-1.473040	-5.486853	-1.240900
H	-1.144156	-6.789256	-0.051385
H	0.204789	-6.038352	-0.967545
H	1.757256	0.757622	-3.377221
H	-0.949651	1.644533	-3.883922
H	-1.720850	1.572357	-2.283486
C	0.253580	3.004991	-1.178311
C	-0.837334	3.878324	-1.260856
C	1.185695	3.149200	-0.142041
C	-0.975138	4.893396	-0.328918
H	-1.588754	3.797856	-2.047783
C	1.013413	4.148733	0.797986
H	2.045237	2.486686	-0.032520
C	-0.062311	5.037049	0.716972
N	-0.234186	6.088584	1.714132
O	-0.070233	5.784186	2.872959
O	-0.529849	7.190241	1.313068
F	-2.010971	5.710775	-0.410981
F	1.898019	4.281570	1.771900

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	2.088837
Au1	P11	2.324668
C2	H14	1.094509
C2	C3	1.283028
C3	C7	1.489182
C4	C5	1.363419
C4	C28	1.483255
C4	C10	1.517891
C5	H25	1.093150
C5	H6	1.092752
C7	C10	1.537350
C7	H9	1.100184
C7	H8	1.099771
C10	H26	1.099588
C10	H27	1.096728
P11	C12	1.817941
P11	C13	1.817961
P11	C15	1.817678
C12	H19	1.099639
C12	H21	1.099617
C12	H20	1.100482
C13	H23	1.100452
C13	H22	1.099679
C13	H24	1.099583
C15	H16	1.099649
C15	H17	1.100430
C15	H18	1.099641
C28	C30	1.401246
C28	C29	1.399863
C29	C31	1.384872
C29	H32	1.091037
C30	C33	1.382895
C30	H34	1.090748
C31	F39	1.322041
C31	C35	1.395627
C33	F40	1.322377
C33	C35	1.397444
C35	N36	1.459313
N36	O37	1.209305
N36	O38	1.209098

Solvation input


CPCM Dielectric	-0.08920078734238Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1463.03982656384073	Eh
Nuclear Repulsion	2023.36801222931240	Eh
Electronic Energy	-3486.31485609712627	Eh
One Electron Energy	-6057.45896648001417	Eh
Two Electron Energy	2571.14411038288790	Eh
Potential Energy	-2825.61805208948863	Eh
Kinetic Energy	1362.57822552564767	Eh
Virial Ratio	2.07372905214263
Dispersion correction	-0.018621886	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1463.03982656	Eh
Final Single Point Energy	-1463.06895283
CPCM Dielectric	-0.08920079	Eh
Nuclear Repulsion	2023.36801223	Eh
Zero point vibrational energy	0.30413842	Eh
Dispersion correction	-0.018621886	Eh


Total enthalpy	-1462.73127226	Eh
Final Gibbs free energy	-1462.80507877	Eh

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