TSEF18

Title:	TSEF18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485076
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
TSEF18
Au	-0.100214	-2.104098	0.125703
C	1.090823	-0.096253	1.427535
C	-0.135296	-0.342933	1.297572
C	0.280592	2.125174	2.394516
C	1.451020	1.640106	2.877888
H	1.448301	0.941739	3.706684
C	-1.357871	0.370456	1.737352
H	-2.102743	-0.317375	2.138888
H	-1.797868	0.856777	0.862608
C	-0.971693	1.428522	2.813951
P	-0.227371	-4.009305	-1.139166
C	0.612411	-3.877781	-2.735455
C	0.493185	-5.459813	-0.334987
H	2.143934	-0.206920	1.248510
C	-1.930253	-4.474511	-1.532373
H	-2.407678	-3.667165	-2.090552
H	-1.937721	-5.387373	-2.132567
H	-2.485117	-4.641544	-0.607450
H	0.174427	-3.060035	-3.310464
H	0.504604	-4.813141	-3.289756
H	1.671540	-3.669527	-2.573748
H	1.549768	-5.276023	-0.132188
H	0.392153	-6.333451	-0.983232
H	-0.021608	-5.644516	0.609558
H	2.410005	2.054289	2.589055
H	-1.815163	2.107840	2.934311
H	-0.805055	0.914994	3.761194
C	0.214026	3.152390	1.336889
C	-0.953522	3.881418	1.093813
C	1.312290	3.428610	0.512432
C	-1.022820	4.850377	0.108277
H	-1.839381	3.708708	1.693250
C	1.260788	4.383790	-0.482609
H	2.229674	2.862136	0.627389
C	0.091030	5.143475	-0.702921
H	-1.953821	5.383654	-0.025678
H	2.136499	4.535622	-1.098491
N	0.043435	6.126264	-1.662430
C	1.108185	6.200636	-2.650185
C	-1.249355	6.669331	-2.047716
H	0.918804	7.050546	-3.304074
H	2.075640	6.361613	-2.170141
H	1.170657	5.293551	-3.266020
H	-1.094482	7.441609	-2.799618
H	-1.915100	5.902780	-2.466096
H	-1.748097	7.133224	-1.194060

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	C3	2.115706
Au1	P11	2.290388
C2	H14	1.073937
C2	C3	1.257422
C3	C7	1.482235
C4	C28	1.475865
C4	C5	1.356039
C4	C10	1.493140
C5	H25	1.083801
C5	H6	1.083802
C7	H9	1.093290
C7	H8	1.090494
C7	C10	1.558109
C10	H27	1.090297
C10	H26	1.089679
P11	C15	1.808545
P11	C13	1.808280
P11	C12	1.808500
C12	H20	1.092598
C12	H21	1.091455
C12	H19	1.091409
C13	H22	1.091455
C13	H23	1.092553
C13	H24	1.091463
C15	H17	1.092523
C15	H16	1.091470
C15	H18	1.091447
C28	C30	1.400789
C28	C29	1.397761
C29	C31	1.383823
C29	H32	1.083466
C30	C33	1.380264
C30	H34	1.084298
C31	C35	1.408762
C31	H36	1.081245
C33	C35	1.412088
C33	H37	1.081311
C35	N38	1.374335
N38	C40	1.454192
N38	C39	1.454264
C39	H43	1.098162
C39	H41	1.088937
C39	H42	1.091936
C40	H44	1.088924
C40	H46	1.092094
C40	H45	1.098116

Solvation input


CPCM Dielectric	-0.07141046601083Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1195.74085025231329	Eh
Nuclear Repulsion	1755.56341177770219	Eh
Electronic Energy	-2951.22573722511015	Eh
One Electron Energy	-5151.29481942918756	Eh
Two Electron Energy	2200.06908220407740	Eh
Potential Energy	-2296.79204387729260	Eh
Kinetic Energy	1101.05119362497931	Eh
Virial Ratio	2.08599932244348

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.429352743	-5.442560831	-0.013208088
y	314.978435270	-316.904750384	-1.926315114
z	-24.073539286	23.079633878	-0.993905408
μ [Debye]			5.509731842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1195.74085025	Eh
Dispersion correction	-0.1199511	Eh
Final Single Point Energy	-1195.86181473	Eh
CPCM Dielectric	-0.07141047	Eh
Nuclear Repulsion	1755.56341178	Eh
Zero point vibrational energy	0.39196559	Eh


Total enthalpy	-1195.44427663	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03969324	Eh
Rotational entropy	0.01708424	Eh
Translational entropy	0.02107005	Eh
Final entropy	0.07784753	Eh
Final Gibbs free energy	-1195.51766661	Eh

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