E17

Title:	E17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484866
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
E17
C	-3.051626	-0.527853	-0.357208
H	-2.352620	-1.209738	0.127667
H	-3.814116	-1.142123	-0.841576
C	-2.332707	0.212395	-1.403003
C	-1.850828	0.911337	-2.278517
H	-1.630597	1.571296	-3.094685
C	-3.351868	2.823610	1.047367
H	-2.785352	3.683300	1.388518
H	-4.359311	3.004205	0.686035
C	-2.850623	1.588865	1.085184
C	-3.708532	0.415527	0.668756
H	-3.970937	-0.190343	1.540899
H	-4.640108	0.802307	0.253809
Au	-0.046185	-0.055432	-1.354425
P	2.071148	-0.851883	-1.039431
C	2.626683	-1.786478	-2.483499
C	3.300166	0.446940	-0.798992
C	2.246727	-1.982993	0.356821
H	1.509580	-2.783004	0.273353
H	3.252070	-2.411173	0.341683
H	2.097334	-1.449260	1.294347
H	1.966420	-2.641617	-2.637875
H	3.648529	-2.138440	-2.323118
H	2.594169	-1.148079	-3.367864
H	3.325326	1.086805	-1.682784
H	4.284766	0.001208	-0.639946
H	3.023836	1.049135	0.066089
C	-1.456379	1.330064	1.537214
C	-1.126231	0.127200	2.179722
C	-0.454231	2.270100	1.340622
C	0.156403	-0.107295	2.646159
H	-1.892578	-0.618523	2.340870
C	0.836649	2.053369	1.820495
H	-0.667778	3.187029	0.804176
C	1.152408	0.879303	2.484643
H	1.594902	2.808950	1.660955
O	2.377685	0.577427	2.989611
C	3.331366	1.635829	3.057983
H	3.635828	1.972582	2.063347
H	2.932441	2.482047	3.625190
H	4.196239	1.224157	3.576899
O	0.551136	-1.245477	3.275934
C	-0.383341	-2.319263	3.326657
H	-0.712746	-2.603112	2.322238
H	0.145378	-3.154009	3.785206
H	-1.252258	-2.061170	3.939581

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	C4	1.469183
C1	H2	1.090266
C1	H3	1.092397
C1	C11	1.540809
C4	C5	1.219529
C4	Au14	2.302667
C5	H6	1.072463
C5	Au14	2.246180
C7	H8	1.084616
C7	C10	1.333144
C7	H9	1.085411
C10	C28	1.488363
C10	C11	1.511999
C11	H13	1.090694
C11	H12	1.093878
Au14	P15	2.284000
P15	C17	1.804228
P15	C16	1.807600
P15	C18	1.805480
C16	H24	1.091197
C16	H23	1.092597
C16	H22	1.091349
C17	H27	1.089662
C17	H25	1.091398
C17	H26	1.092433
C18	H21	1.089102
C18	H20	1.092832
C18	H19	1.091041
C28	C30	1.388026
C28	C29	1.403102
C29	C31	1.384811
C29	H32	1.081369
C30	H34	1.083575
C30	C33	1.394138
C31	O42	1.359371
C31	C35	1.411201
C33	C35	1.385362
C33	H36	1.082268
C35	O37	1.359200
O37	C38	1.426323
C38	H41	1.089382
C38	H40	1.094052
C38	H39	1.093344
O42	C43	1.424372
C43	H44	1.094502
C43	H45	1.089317
C43	H46	1.094214

Solvation input


CPCM Dielectric	-0.07987808207844Eh
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	-1290.87513229910064	Eh
Nuclear Repulsion	2157.90576646652426	Eh
Electronic Energy	-3448.69836132500450	Eh
One Electron Energy	-6084.37911302479461	Eh
Two Electron Energy	2635.68075169979011	Eh
Potential Energy	-2486.86772505782528	Eh
Kinetic Energy	1195.99259275872464	Eh
Virial Ratio	2.07933371838158

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	22.191246677	-21.439225882	0.752020795
y	20.688530765	-21.704760227	-1.016229462
z	215.599505543	-217.303030271	-1.703524729
μ [Debye]			5.392120036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.8751323	Eh
Dispersion correction	-0.1286534	Eh
Final Single Point Energy	-1291.00437394	Eh
CPCM Dielectric	-0.07987808	Eh
Nuclear Repulsion	2157.90576647	Eh
Zero point vibrational energy	0.38497449	Eh


Total enthalpy	-1290.59261781	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04154751	Eh
Rotational entropy	0.01656193	Eh
Translational entropy	0.02112008	Eh
Final entropy	0.07922952	Eh
Final Gibbs free energy	-1290.67184733	Eh

Report data

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