G17

Title:	G17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484908
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
G17
C	-1.615901	1.863235	-0.250107
H	-2.466758	1.397202	-0.747693
H	-1.541779	2.877294	-0.670542
C	-0.337774	1.171457	-0.589555
C	0.549478	1.233606	0.485438
H	1.434655	0.618723	0.562297
C	0.636238	2.608822	1.239298
H	1.603355	2.716733	1.713272
H	0.276828	3.468712	0.687760
C	-0.306262	1.663725	1.787664
C	-1.729280	1.842528	1.281211
H	-2.344656	0.998230	1.594602
H	-2.167977	2.754605	1.691517
Au	0.009443	0.207410	-2.348797
P	0.395891	-0.882043	-4.358222
C	0.594379	0.247911	-5.758474
C	1.889354	-1.904042	-4.358530
C	-0.943215	-2.000746	-4.839164
H	-1.872210	-1.435491	-4.934082
H	-0.708282	-2.479048	-5.792924
H	-1.072527	-2.765129	-4.070636
H	-0.308290	0.851662	-5.868767
H	0.767860	-0.319646	-6.675713
H	1.441802	0.910850	-5.574529
H	2.758456	-1.277014	-4.150971
H	2.012850	-2.388656	-5.329806
H	1.809263	-2.664563	-3.579559
C	-0.038833	0.933066	3.055482
C	-0.550755	-0.363796	3.221669
C	0.684855	1.511476	4.080365
C	-0.334102	-1.065082	4.391671
H	-1.109744	-0.816717	2.413138
C	0.907784	0.814170	5.271378
H	1.075118	2.517174	3.975462
C	0.409983	-0.466311	5.438711
O	-0.782969	-2.322325	4.634621
H	1.471644	1.288093	6.063649
O	0.574775	-1.223790	6.549376
C	-1.540272	-2.951646	3.605130
C	1.316974	-0.651405	7.623860
H	-1.807132	-3.935164	3.989887
H	-2.451803	-2.387641	3.384215
H	-0.947064	-3.066668	2.692688
H	0.830097	0.252809	8.001089
H	1.336069	-1.407265	8.407911
H	2.341016	-0.419689	7.316064

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	1.535649
C1	C4	1.492444
C1	H3	1.100261
C1	H2	1.090292
C4	Au14	2.035898
C4	C5	1.395238
C5	H6	1.080522
C5	C7	1.570685
C5	C10	1.616504
C7	H9	1.082950
C7	H8	1.082410
C7	C10	1.442990
C10	C11	1.521001
C10	C28	1.487529
C11	H13	1.092104
C11	H12	1.090752
Au14	P15	2.318197
P15	C16	1.810221
P15	C17	1.809672
P15	C18	1.809974
C16	H24	1.091535
C16	H23	1.092494
C16	H22	1.091554
C17	H27	1.091606
C17	H25	1.091597
C17	H26	1.092465
C18	H21	1.091622
C18	H20	1.092531
C18	H19	1.091583
C28	C29	1.404113
C28	C30	1.381545
C29	C31	1.381175
C29	H32	1.082279
C30	H34	1.083853
C30	C33	1.398015
C31	O36	1.356896
C31	C35	1.417209
C33	H37	1.081774
C33	C35	1.383993
C35	O38	1.354440
O36	C39	1.424572
O38	C40	1.425833
C39	H43	1.094384
C39	H42	1.094438
C39	H41	1.089293
C40	H46	1.094117
C40	H45	1.089231
C40	H44	1.094054

Solvation input


CPCM Dielectric	-0.07500509072986Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1290.89586042500014	Eh
Nuclear Repulsion	1931.08355121272643	Eh
Electronic Energy	-3221.89840024045179	Eh
One Electron Energy	-5632.53009344900966	Eh
Two Electron Energy	2410.63169320855786	Eh
Potential Energy	-2486.82477887292453	Eh
Kinetic Energy	1195.92891844792439	Eh
Virial Ratio	2.07940851710512

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.195928499	-0.052562997	0.143365502
y	-33.253966879	34.084847777	0.830880897
z	333.878734971	-336.648554421	-2.769819451
μ [Debye]			7.359291642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.89586043	Eh
Dispersion correction	-0.11532353	Eh
Final Single Point Energy	-1291.01265478	Eh
CPCM Dielectric	-0.07500509	Eh
Nuclear Repulsion	1931.08355121	Eh
Zero point vibrational energy	0.38737127	Eh


Total enthalpy	-1290.59975418	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03988175	Eh
Rotational entropy	0.01714649	Eh
Translational entropy	0.02112008	Eh
Final entropy	0.07814832	Eh
Final Gibbs free energy	-1290.6779025	Eh

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