G12

Title:	G12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484903
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
G12
C	-1.176032	2.152563	-0.144907
H	-2.120699	1.901570	-0.628769
H	-0.856210	3.103988	-0.595377
C	-0.118074	1.154660	-0.473614
C	0.747379	0.992716	0.612490
H	1.442880	0.170642	0.701351
C	1.208196	2.323906	1.311585
H	2.175816	2.188208	1.777549
H	1.081115	3.229094	0.731260
C	0.056741	1.670850	1.891341
C	-1.276748	2.200970	1.386899
H	-2.085018	1.551533	1.725954
H	-1.461230	3.205752	1.772648
Au	-0.005068	0.134721	-2.230967
P	0.127484	-1.020188	-4.236931
C	1.128143	-0.170041	-5.483084
C	0.865499	-2.665129	-4.077810
C	-1.477841	-1.296044	-5.025936
H	-1.953370	-0.334650	-5.228829
H	-1.346114	-1.842761	-5.962531
H	-2.118388	-1.871764	-4.355280
H	0.696504	0.811193	-5.688955
H	1.156276	-0.756569	-6.404354
H	2.143389	-0.036592	-5.104981
H	1.877611	-2.572484	-3.679540
H	0.900852	-3.156255	-5.053023
H	0.269066	-3.266074	-3.388880
C	0.134142	0.944803	3.189142
C	-0.658553	-0.183663	3.407975
C	0.968887	1.380386	4.212717
C	-0.612032	-0.860146	4.615110
H	-1.310934	-0.541354	2.617553
C	1.010970	0.702911	5.426020
H	1.584726	2.261789	4.069201
C	0.225528	-0.426648	5.648534
H	-1.234631	-1.738050	4.751055
H	1.664389	1.060123	6.215780
C	0.300108	-1.127721	6.959355
C	-0.926071	-1.765873	7.564882
C	0.176855	-2.629979	7.038529
H	0.990944	-0.672694	7.659681
H	-1.844514	-1.711283	6.991809
H	-1.047645	-1.687246	8.638642
H	0.810846	-3.143375	7.751571
H	0.005437	-3.159865	6.108572

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	1.535876
C1	H3	1.100190
C1	H2	1.090649
C1	C4	1.491018
C4	Au14	2.035027
C4	C5	1.398162
C5	C7	1.572626
C5	H6	1.080474
C5	C10	1.603841
C7	H8	1.082509
C7	H9	1.082724
C7	C10	1.445146
C10	C28	1.489101
C10	C11	1.521079
C11	H13	1.091981
C11	H12	1.090884
Au14	P15	2.318464
P15	C18	1.809888
P15	C16	1.810239
P15	C17	1.809922
C16	H24	1.091556
C16	H23	1.092495
C16	H22	1.091566
C17	H27	1.091555
C17	H26	1.092472
C17	H25	1.091592
C18	H19	1.091591
C18	H20	1.092457
C18	H21	1.091574
C28	C30	1.390769
C28	C29	1.396313
C29	C31	1.384546
C29	H32	1.085500
C30	H34	1.084770
C30	C33	1.390269
C31	H36	1.084816
C31	C35	1.399068
C33	H37	1.085485
C33	C35	1.393677
C35	C38	1.488394
C38	H41	1.083864
C38	C40	1.509384
C38	C39	1.509111
C39	H43	1.083477
C39	H42	1.083942
C39	C40	1.496721
C40	H44	1.083489
C40	H45	1.083966

Solvation input


CPCM Dielectric	-0.07193252420960Eh
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

Total SCF energy

	Value	Units
Total Energy	-1178.50982887934288	Eh
Nuclear Repulsion	1721.28888808403690	Eh
Electronic Energy	-2899.71633417206385	Eh
One Electron Energy	-5058.23915041754208	Eh
Two Electron Energy	2158.52281624547823	Eh
Potential Energy	-2262.32569789825811	Eh
Kinetic Energy	1083.81586901891546	Eh
Virial Ratio	2.08737089257250

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.628706586	-2.450923536	0.177783050
y	-21.344052133	21.697258757	0.353206624
z	326.356431162	-328.745589010	-2.389157848
μ [Debye]			6.155370440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1178.50982888	Eh
Dispersion correction	-0.11571486	Eh
Final Single Point Energy	-1178.62650342	Eh
CPCM Dielectric	-0.07193252	Eh
Nuclear Repulsion	1721.28888808	Eh
Zero point vibrational energy	0.38460602	Eh


Total enthalpy	-1178.21840798	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03595645	Eh
Rotational entropy	0.01705896	Eh
Translational entropy	0.02106102	Eh
Final entropy	0.07407643	Eh
Final Gibbs free energy	-1178.29248441	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License