F12

Title:	F12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484886
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
F12
C	-0.538803	-1.579792	0.336790
H	0.492059	-1.459652	0.686464
H	-0.557030	-2.488102	-0.269704
C	-0.945530	-0.380748	-0.479868
C	-1.812804	0.495118	0.030796
H	-2.126355	1.379018	-0.517528
C	-2.437279	0.408020	1.436063
H	-2.501045	1.403580	1.865736
H	-3.455359	0.009117	1.350057
C	-1.640514	-0.538736	2.241782
C	-1.475000	-1.833408	1.560163
H	-1.077762	-2.625478	2.187481
H	-2.447323	-2.136715	1.164721
Au	-0.112447	-0.141286	-2.354098
P	0.823503	0.122097	-4.447946
C	-0.246692	-0.403917	-5.813529
C	1.266065	1.832224	-4.855711
C	2.358499	-0.810893	-4.693003
H	2.164068	-1.875409	-4.548200
H	2.746914	-0.646160	-5.700873
H	3.100756	-0.487990	-3.960360
H	-0.493739	-1.460771	-5.695254
H	0.257033	-0.253386	-6.771397
H	-1.171711	0.175680	-5.794315
H	0.371719	2.457389	-4.820179
H	1.706104	1.883555	-5.854481
H	1.983713	2.206241	-4.122899
C	-0.992554	-0.200532	3.444842
C	-0.101889	-1.110826	4.076588
C	-1.188031	1.062456	4.063306
C	0.557436	-0.773765	5.229155
H	0.079086	-2.084343	3.642245
C	-0.535891	1.385980	5.225822
H	-1.867218	1.783658	3.630541
C	0.353381	0.481623	5.830893
H	1.237364	-1.487605	5.677790
H	-0.702305	2.351834	5.688940
C	1.038421	0.874832	7.070574
C	1.356109	-0.164400	8.129617
C	2.463206	0.418530	7.327898
H	0.780042	1.862468	7.430724
H	1.054071	-1.183959	7.922978
H	1.239058	0.155299	9.157662
H	3.115841	1.143489	7.798293
H	2.925329	-0.197677	6.566085

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	1.506673
C1	H3	1.092334
C1	C11	1.561226
C1	H2	1.095163
C4	Au14	2.064972
C4	C5	1.334198
C5	H6	1.086394
C5	C7	1.540237
C7	H8	1.086197
C7	H9	1.096817
C7	C10	1.476606
C10	C11	1.472472
C10	C28	1.407689
C11	H13	1.092603
C11	H12	1.085680
Au14	P15	2.308587
P15	C17	1.812917
P15	C18	1.812936
P15	C16	1.812960
C16	H22	1.091770
C16	H24	1.091770
C16	H23	1.092662
C17	H27	1.091751
C17	H26	1.092616
C17	H25	1.091764
C18	H21	1.091777
C18	H20	1.092614
C18	H19	1.091772
C28	C29	1.421627
C28	C30	1.419806
C29	H32	1.081268
C29	C31	1.369938
C30	H34	1.081070
C30	C33	1.371641
C31	H36	1.083117
C31	C35	1.407027
C33	H37	1.083995
C33	C35	1.405268
C35	C38	1.469933
C38	C40	1.518038
C38	H41	1.082540
C38	C39	1.517399
C39	H42	1.083248
C39	C40	1.486010
C39	H43	1.082952
C40	H44	1.082945
C40	H45	1.083341

Solvation input


CPCM Dielectric	-0.07111028250441Eh
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	-1178.50618187220425	Eh
Nuclear Repulsion	1703.51397579824425	Eh
Electronic Energy	-2881.93871138620170	Eh
One Electron Energy	-5023.37886530966807	Eh
Two Electron Energy	2141.44015392346637	Eh
Potential Energy	-2262.83123501527734	Eh
Kinetic Energy	1084.32505314307286	Eh
Virial Ratio	2.08685691477490

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	17.126214331	-16.946432245	0.179782086
y	9.912832012	-9.998020448	-0.085188436
z	345.082784338	-342.012911602	3.069872735
μ [Debye]			7.819364415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1178.50618187	Eh
Dispersion correction	-0.11701564	Eh
Final Single Point Energy	-1178.62315614	Eh
CPCM Dielectric	-0.07111028	Eh
Nuclear Repulsion	1703.5139758	Eh
Zero point vibrational energy	0.38549701	Eh


Total enthalpy	-1178.21399036	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03678096	Eh
Rotational entropy	0.01708492	Eh
Translational entropy	0.02106102	Eh
Final entropy	0.07492689	Eh
Final Gibbs free energy	-1178.28891725	Eh

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