TSCD19

Title:	TSCD19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396100
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
TSCD19
Au	0.140389	-2.778024	0.239105
C	1.052391	-0.919178	-0.037216
C	0.988166	-0.456604	-1.233974
C	1.142929	1.688540	-1.870350
C	2.348629	1.097045	-1.631630
H	2.995853	1.426908	-0.814682
C	0.432670	-0.456636	-2.617819
H	-0.501522	-1.035722	-2.645386
H	1.147592	-0.926929	-3.309415
C	0.238637	1.041356	-2.901443
P	-0.842185	-4.854040	0.602278
C	-2.471118	-4.754571	1.402811
C	-1.117535	-5.790446	-0.931635
H	1.573698	-0.443864	0.799521
C	0.152878	-5.945608	1.661824
H	0.292420	-5.476706	2.646654
H	-0.350921	-6.915703	1.788313
H	1.139749	-6.104639	1.203588
H	-2.371359	-4.270857	2.385324
H	-2.893968	-5.762025	1.533907
H	-3.150068	-4.152983	0.781378
H	-1.775051	-5.215880	-1.599933
H	-1.584147	-6.761571	-0.707857
H	-0.156484	-5.956248	-1.439643
H	2.806366	0.420531	-2.358026
H	0.509035	1.325952	-3.928727
H	-0.804513	1.335434	-2.728837
C	0.658158	2.833451	-1.063374
C	-0.185916	3.780540	-1.649629
C	1.034510	2.993890	0.273121
C	-0.637140	4.886532	-0.923025
H	-0.493768	3.683743	-2.692271
C	0.591303	4.091268	1.015040
H	1.667535	2.255082	0.766928
C	-0.242220	5.037335	0.409170
N	-0.706014	6.198931	1.181122
O	0.070912	6.681450	1.970042
O	-1.829667	6.588533	0.970648
C	-1.476569	5.840624	-1.603898
N	-2.129124	6.561431	-2.227537
C	0.993403	4.175161	2.397196
N	1.344145	4.155420	3.497619

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	2.088878
Au1	P11	2.325336
C2	H14	1.094447
C2	C3	1.284651
C3	C7	1.491175
C4	C5	1.364026
C4	C28	1.482240
C4	C10	1.516491
C5	H6	1.093212
C5	H25	1.093090
C7	C10	1.536903
C7	H9	1.100270
C7	H8	1.099461
C10	H26	1.099737
C10	H27	1.097468
P11	C13	1.818121
P11	C12	1.817738
P11	C15	1.817776
C12	H21	1.099573
C12	H19	1.099665
C12	H20	1.100433
C13	H24	1.099628
C13	H22	1.099580
C13	H23	1.100403
C15	H18	1.099630
C15	H16	1.099650
C15	H17	1.100408
C28	C30	1.397713
C28	C29	1.397545
C29	C31	1.398133
C29	H32	1.091442
C30	C33	1.396823
C30	H34	1.091056
C31	C35	1.397658
C31	C39	1.441708
C33	C41	1.441901
C33	C35	1.398886
C35	N36	1.469803
N36	O38	1.207760
N36	O37	1.207822
C39	N40	1.155126
C41	N42	1.155137

Solvation input


CPCM Dielectric	-0.11037577843892Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1449.04160067199405	Eh
Nuclear Repulsion	2149.57624476635829	Eh
Electronic Energy	-3598.50579246215511	Eh
One Electron Energy	-6277.59582280120685	Eh
Two Electron Energy	2679.09003033905174	Eh
Potential Energy	-2796.77662627650170	Eh
Kinetic Energy	1347.73502560450765	Eh
Virial Ratio	2.07516802126742
Dispersion correction	-0.020563754	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1449.04160067	Eh
Final Single Point Energy	-1449.08249607
CPCM Dielectric	-0.11037578	Eh
Nuclear Repulsion	2149.57624477	Eh
Zero point vibrational energy	0.31771977	Eh
Dispersion correction	-0.020563754	Eh


Total enthalpy	-1448.71970927	Eh
Final Gibbs free energy	-1448.79676835	Eh

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