E19

Title:	E19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484868
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
E19
C	-1.059361	-1.040150	3.010134
H	-0.322538	-1.587079	2.418183
H	-1.299293	-1.650811	3.884335
C	-2.301336	-0.897400	2.240292
C	-3.422331	-0.778324	1.773982
H	-4.473859	-0.744350	1.563588
C	-0.737305	2.197507	1.857617
H	-0.413355	2.814444	1.026678
H	-1.659403	2.482158	2.352771
C	-0.032595	1.153928	2.294365
C	-0.513139	0.326770	3.458103
H	0.290171	0.147142	4.174088
H	-1.297485	0.871266	3.984561
Au	-2.155098	-0.295472	0.002840
P	-1.611172	0.026792	-2.198928
C	-3.013212	-0.391555	-3.260236
C	-1.156166	1.707754	-2.678372
C	-0.265437	-1.053983	-2.730597
H	-0.600659	-2.090469	-2.657916
H	0.007669	-0.828417	-3.763690
H	0.599993	-0.920244	-2.083083
H	-3.320153	-1.421437	-3.072035
H	-2.722587	-0.281066	-4.307698
H	-3.848313	0.275950	-3.041151
H	-1.972555	2.385930	-2.423716
H	-0.980386	1.736254	-3.756254
H	-0.252479	2.027777	-2.161587
C	1.227755	0.746266	1.612982
C	2.258809	0.110567	2.299766
C	1.401156	0.994700	0.253519
C	3.447651	-0.233169	1.658084
H	2.168106	-0.121215	3.352387
C	2.571844	0.642312	-0.407427
H	0.613625	1.467615	-0.313187
C	3.599956	0.032802	0.302895
N	4.842334	-0.342356	-0.386812
O	5.882610	-0.184014	0.216103
O	4.737804	-0.782564	-1.513197
C	4.460449	-0.900167	2.436319
N	5.211788	-1.445566	3.111686
C	2.655597	0.952853	-1.811929
N	2.619973	1.240516	-2.923001

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	H2	1.091992
C1	C4	1.468174
C1	H3	1.093024
C1	C11	1.538670
C4	C5	1.219940
C4	Au14	2.321615
C5	H6	1.072908
C5	Au14	2.230688
C7	H8	1.084442
C7	H9	1.084651
C7	C10	1.332825
C10	C28	1.489615
C10	C11	1.506452
C11	H13	1.090336
C11	H12	1.090966
Au14	P15	2.290740
P15	C18	1.806031
P15	C17	1.806248
P15	C16	1.807513
C16	H23	1.092633
C16	H22	1.091004
C16	H24	1.091309
C17	H26	1.092493
C17	H25	1.091450
C17	H27	1.089097
C18	H20	1.092130
C18	H21	1.089096
C18	H19	1.091769
C28	C29	1.392429
C28	C30	1.392813
C29	H32	1.081647
C29	C31	1.394007
C30	H34	1.079356
C30	C33	1.389798
C31	C35	1.389415
C31	C39	1.440936
C33	C41	1.440860
C33	C35	1.390350
C35	N36	1.469674
N36	O38	1.213859
N36	O37	1.212746
C39	N40	1.148081
C41	N42	1.148260

Solvation input


CPCM Dielectric	-0.11472153553740Eh
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	-1450.86988830366158	Eh
Nuclear Repulsion	2385.88180569386213	Eh
Electronic Energy	-3836.63723020904081	Eh
One Electron Energy	-6749.18923534999612	Eh
Two Electron Energy	2912.55200514095532	Eh
Potential Energy	-2806.49044673958633	Eh
Kinetic Energy	1355.62055843592498	Eh
Virial Ratio	2.07026252978756

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	297.259346699	-303.777498514	-6.518151815
y	40.133202686	-39.437771788	0.695430898
z	10.259164126	-9.648493612	0.610670514
μ [Debye]			16.733999224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1450.8698883	Eh
Dispersion correction	-0.12998672	Eh
Final Single Point Energy	-1451.00003167	Eh
CPCM Dielectric	-0.11472154	Eh
Nuclear Repulsion	2385.88180569	Eh
Zero point vibrational energy	0.31951064	Eh


Total enthalpy	-1450.65281434	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04356844	Eh
Rotational entropy	0.01708933	Eh
Translational entropy	0.02121783	Eh
Final entropy	0.08187559	Eh
Final Gibbs free energy	-1450.73468993	Eh

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