G8

Title:	G8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484922
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
G8
C	-2.023365	-1.149985	0.278184
H	-1.836306	-2.100638	-0.223620
H	-2.981540	-0.790366	-0.125401
C	-1.000204	-0.137174	-0.103549
C	-0.707165	0.685674	0.993142
H	0.158893	1.330069	1.038874
C	-1.973468	1.230936	1.751716
H	-1.754462	2.185453	2.213044
H	-2.914022	1.163388	1.219945
C	-1.358432	0.035030	2.288699
C	-1.997907	-1.260177	1.810557
H	-1.384125	-2.110171	2.112025
H	-2.991314	-1.384452	2.246026
Au	-0.131098	-0.015576	-1.938033
P	0.851452	0.121344	-4.034100
C	0.100192	1.380455	-5.095143
C	2.612694	0.533697	-3.980620
C	0.752858	-1.417925	-4.980388
H	-0.294528	-1.692443	-5.119065
H	1.228808	-1.291002	-5.955525
H	1.256405	-2.215043	-4.430270
H	-0.957835	1.152503	-5.236950
H	0.602387	1.399747	-6.065162
H	0.190005	2.358450	-4.618762
H	2.745530	1.497263	-3.485259
H	3.015979	0.586091	-4.994594
H	3.148218	-0.230747	-3.414622
C	-0.568868	0.056381	3.553252
C	0.531235	-0.790115	3.696779
C	-0.924671	0.891965	4.608330
C	1.266186	-0.798718	4.869419
H	0.819483	-1.440812	2.877921
C	-0.195131	0.887379	5.788909
H	-1.783862	1.546320	4.513001
C	0.906435	0.042519	5.927253
H	2.123648	-1.453444	4.973280
H	-0.479497	1.537294	6.608330
C	1.667011	0.035763	7.150210
C	2.300077	0.030221	8.170567
H	2.864104	0.025377	9.079109

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	1.536541
C1	C4	1.489418
C1	H3	1.100139
C1	H2	1.091118
C4	Au14	2.033584
C4	C5	1.402028
C5	C7	1.573616
C5	C10	1.589325
C5	H6	1.080460
C7	H8	1.082539
C7	H9	1.082583
C7	C10	1.448037
C10	C28	1.490960
C10	C11	1.521548
C11	H12	1.090918
C11	H13	1.091758
Au14	P15	2.318976
P15	C16	1.809852
P15	C17	1.809660
P15	C18	1.809566
C16	H24	1.091549
C16	H23	1.092478
C16	H22	1.091555
C17	H25	1.091553
C17	H26	1.092487
C17	H27	1.091565
C18	H21	1.091598
C18	H20	1.092488
C18	H19	1.091608
C28	C30	1.392116
C28	C29	1.395486
C29	H32	1.084906
C29	C31	1.383948
C30	H34	1.084194
C30	C33	1.387810
C31	H36	1.083833
C31	C35	1.398611
C33	H37	1.083838
C33	C35	1.395125
C35	C38	1.440189
C38	C39	1.200805
C39	H40	1.069392

Solvation input


CPCM Dielectric	-0.07711478205488Eh
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	-1137.90708573459347	Eh
Nuclear Repulsion	1558.78353801811522	Eh
Electronic Energy	-2696.60632793972763	Eh
One Electron Energy	-4680.11490817947197	Eh
Two Electron Energy	1983.50858023974433	Eh
Potential Energy	-2181.39781432405198	Eh
Kinetic Energy	1043.49072858945874	Eh
Virial Ratio	2.09048126117303

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.892145083	-18.611426155	-0.719281072
y	3.407814201	-3.214602596	0.193211605
z	267.045787096	-269.739740187	-2.693953091
μ [Debye]			7.104350074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.90708573	Eh
Dispersion correction	-0.10748867	Eh
Final Single Point Energy	-1138.01557625	Eh
CPCM Dielectric	-0.07711478	Eh
Nuclear Repulsion	1558.78353802	Eh
Zero point vibrational energy	0.33085657	Eh


Total enthalpy	-1137.66228466	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03385091	Eh
Rotational entropy	0.01683814	Eh
Translational entropy	0.02101176	Eh
Final entropy	0.0717008	Eh
Final Gibbs free energy	-1137.73398547	Eh

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