TSCD14

Title:	TSCD14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374771
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
TSCD14
Au	0.327343	-2.198283	0.130960
C	1.017404	-0.334207	-0.517152
C	0.398403	0.142568	-1.533081
C	0.144950	2.349554	-2.065013
C	1.353620	1.838461	-2.435386
H	2.286707	2.202551	-1.998327
C	-0.714612	0.162863	-2.521267
H	-1.532718	-0.483186	-2.170419
H	-0.361458	-0.231758	-3.485689
C	-1.091897	1.650422	-2.598411
P	-0.393623	-4.260282	0.924104
C	-1.802674	-4.139657	2.066516
C	-0.941621	-5.390681	-0.390076
H	1.857199	0.136543	0.002745
C	0.889830	-5.166584	1.838176
H	1.219468	-4.568463	2.700106
H	0.495275	-6.130142	2.194345
H	1.753527	-5.346730	1.182056
H	-1.522139	-3.528974	2.936930
H	-2.103784	-5.142053	2.406560
H	-2.650644	-3.658755	1.557689
H	-1.773748	-4.932830	-0.944232
H	-1.275902	-6.345473	0.043100
H	-0.113363	-5.577798	-1.088738
H	1.458464	1.199768	-3.316378
H	-1.344450	1.974583	-3.618679
H	-1.953646	1.861766	-1.953290
C	0.014010	3.437347	-1.067760
C	-1.109774	4.276958	-1.104524
C	0.996701	3.650919	-0.087702
C	-1.245323	5.321875	-0.198117
H	-1.884464	4.128487	-1.859529
C	0.863550	4.678876	0.835887
H	1.869820	2.998521	-0.027801
C	-0.255718	5.501520	0.760649
H	-2.109289	5.986027	-0.226829
H	1.615031	4.845704	1.607837
N	-0.399003	6.597871	1.733450
O	0.469501	6.730225	2.566845
O	-1.376698	7.306743	1.645651

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	2.090697
Au1	P11	2.323943
C2	H14	1.094145
C2	C3	1.281635
C3	C7	1.488531
C4	C5	1.363552
C4	C28	1.481537
C4	C10	1.517593
C5	H25	1.093192
C5	H6	1.092810
C7	C10	1.536596
C7	H9	1.100251
C7	H8	1.099896
C10	H26	1.099914
C10	H27	1.097023
P11	C12	1.817988
P11	C13	1.818013
P11	C15	1.817736
C12	H19	1.099661
C12	H21	1.099648
C12	H20	1.100498
C13	H23	1.100460
C13	H22	1.099614
C13	H24	1.099615
C15	H16	1.099697
C15	H17	1.100443
C15	H18	1.099508
C28	C30	1.404211
C28	C29	1.403278
C29	C31	1.389892
C29	H32	1.091889
C30	C33	1.388323
C30	H34	1.091581
C31	C35	1.389540
C31	H36	1.090119
C33	C35	1.391102
C33	H37	1.090166
C35	N38	1.472704
N38	O40	1.210824
N38	O39	1.210935

Solvation input


CPCM Dielectric	-0.08170684494236Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1264.79997620100289	Eh
Nuclear Repulsion	1683.50702454291309	Eh
Electronic Energy	-2948.21986575394385	Eh
One Electron Energy	-5104.00785842745972	Eh
Two Electron Energy	2155.78799267351587	Eh
Potential Energy	-2429.75598574175365	Eh
Kinetic Energy	1164.95600954075098	Eh
Virial Ratio	2.08570621194496
Dispersion correction	-0.017835298	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1264.7999762	Eh
Final Single Point Energy	-1264.8197114
CPCM Dielectric	-0.08170684	Eh
Nuclear Repulsion	1683.50702454	Eh
Zero point vibrational energy	0.32020706	Eh
Dispersion correction	-0.017835298	Eh


Total enthalpy	-1264.47618978	Eh
Final Gibbs free energy	-1264.54683041	Eh

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