G19

Title:	G19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484910
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
G19
C	-2.306360	-0.825370	-0.672323
H	-2.268607	-1.826428	-1.105982
H	-3.146622	-0.325661	-1.176839
C	-1.086968	-0.054994	-1.030357
C	-0.687121	0.738323	0.064491
H	0.292090	1.187577	0.145900
C	-1.858049	1.598160	0.665070
H	-1.476906	2.516562	1.093218
H	-2.755496	1.687892	0.066908
C	-1.547549	0.334247	1.312064
C	-2.414136	-0.832802	0.861216
H	-2.016309	-1.767952	1.258604
H	-3.439302	-0.717657	1.216922
Au	-0.125848	-0.174063	-2.815581
P	0.977899	-0.325943	-4.850767
C	0.152357	0.582238	-6.180453
C	2.667195	0.320607	-4.807084
C	1.132173	-2.023778	-5.457384
H	0.137996	-2.456694	-5.582681
H	1.657204	-2.032383	-6.415379
H	1.688430	-2.620551	-4.732182
H	-0.857441	0.190655	-6.316178
H	0.714019	0.472914	-7.111079
H	0.089087	1.639097	-5.915112
H	2.646329	1.373413	-4.519643
H	3.132240	0.220223	-5.790535
H	3.250095	-0.235093	-4.070243
C	-0.874325	0.282904	2.641249
C	-1.159518	1.216881	3.626683
C	0.040798	-0.730355	2.907304
C	-0.526805	1.155454	4.868401
H	-1.882536	2.002603	3.446892
C	0.665581	-0.816944	4.146705
H	0.284870	-1.460727	2.145283
C	0.380800	0.135371	5.120866
N	1.046654	0.058532	6.431233
O	1.428959	1.100665	6.919738
O	1.165501	-1.042143	6.926653
C	-0.882396	2.138108	5.859996
N	-1.224182	2.939308	6.607832
C	1.626697	-1.870818	4.349474
N	2.392939	-2.721274	4.436668

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C11	1.537340
C1	C4	1.486131
C1	H3	1.100130
C1	H2	1.091605
C4	Au14	2.030998
C4	C5	1.409937
C5	C10	1.568455
C5	C7	1.571969
C5	H6	1.080422
C7	C10	1.453440
C7	H9	1.082248
C7	H8	1.082609
C10	C28	1.490838
C10	C11	1.521920
C11	H12	1.091187
C11	H13	1.091215
Au14	P15	2.320195
P15	C18	1.809538
P15	C17	1.809325
P15	C16	1.809524
C16	H24	1.091494
C16	H23	1.092465
C16	H22	1.091536
C17	H27	1.091563
C17	H25	1.091539
C17	H26	1.092483
C18	H20	1.092468
C18	H21	1.091548
C18	H19	1.091560
C28	C29	1.387346
C28	C30	1.391017
C29	H32	1.082792
C29	C31	1.394978
C30	H34	1.083370
C30	C33	1.390671
C31	C39	1.440595
C31	C35	1.388544
C33	C41	1.440663
C33	C35	1.391759
C35	N36	1.471845
N36	O37	1.212780
N36	O38	1.212869
C39	N40	1.148041
C41	N42	1.148044

Solvation input


CPCM Dielectric	-0.11271990150043Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1450.88494311915065	Eh
Nuclear Repulsion	2174.50357250032494	Eh
Electronic Energy	-3625.27296582059080	Eh
One Electron Energy	-6328.38293911606252	Eh
Two Electron Energy	2703.10997329547172	Eh
Potential Energy	-2806.44797870873299	Eh
Kinetic Energy	1355.56303558958211	Eh
Virial Ratio	2.07031905195623

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.780704040	-15.048640896	-2.267936856
y	17.857554362	-17.592514825	0.265039537
z	370.352317490	-378.343252891	-7.990935401
μ [Debye]			21.124288490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1450.88494312	Eh
Dispersion correction	-0.1196133	Eh
Final Single Point Energy	-1451.00561074	Eh
CPCM Dielectric	-0.1127199	Eh
Nuclear Repulsion	2174.5035725	Eh
Zero point vibrational energy	0.32125987	Eh


Total enthalpy	-1450.6577125	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04205967	Eh
Rotational entropy	0.01748233	Eh
Translational entropy	0.02121783	Eh
Final entropy	0.08075983	Eh
Final Gibbs free energy	-1450.73847233	Eh

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