G15

Title:	G15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484906
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
G15
C	-1.680817	-1.648830	0.075361
H	-1.275099	-2.536489	-0.412541
H	-2.697049	-1.532849	-0.330013
C	-0.928725	-0.429824	-0.329397
C	-0.832195	0.454932	0.757134
H	-0.141194	1.284951	0.788570
C	-2.194761	0.703300	1.502130
H	-2.210054	1.690525	1.945798
H	-3.091917	0.403112	0.976094
C	-1.314615	-0.304878	2.059100
C	-1.630547	-1.723611	1.609343
H	-0.833480	-2.399525	1.922466
H	-2.566671	-2.070666	2.050694
Au	-0.120466	-0.133408	-2.170867
P	0.806301	0.191598	-4.272164
C	-0.421202	0.214736	-5.601781
C	1.715646	1.747398	-4.436654
C	1.984843	-1.100542	-4.738122
H	1.480866	-2.068805	-4.737660
H	2.386520	-0.898980	-5.733911
H	2.801707	-1.127221	-4.014506
H	-0.961922	-0.733372	-5.613716
H	0.073901	0.364287	-6.564098
H	-1.132383	1.024432	-5.428382
H	1.042707	2.584397	-4.241251
H	2.125788	1.837148	-5.445209
H	2.529219	1.771801	-3.709163
C	-0.561911	-0.073001	3.325787
C	0.700131	-0.644978	3.484658
C	-1.117166	0.687090	4.349915
C	1.388170	-0.444190	4.661307
H	1.156872	-1.235881	2.699413
C	-0.403459	0.869447	5.519153
H	-2.100136	1.132623	4.258885
C	0.850886	0.312364	5.692291
F	-0.921235	1.595943	6.523813
F	1.532125	0.498464	6.828653
F	2.608916	-0.977450	4.837081

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	1.536626
C1	H3	1.100230
C1	H2	1.091143
C1	C4	1.488438
C4	C5	1.404514
C4	Au14	2.032771
C5	C7	1.572670
C5	C10	1.582768
C5	H6	1.080464
C7	H8	1.082446
C7	H9	1.082458
C7	C10	1.449585
C10	C28	1.491585
C10	C11	1.521479
C11	H13	1.091589
C11	H12	1.090973
Au14	P15	2.319477
P15	C17	1.809552
P15	C18	1.809891
P15	C16	1.809746
C16	H24	1.091537
C16	H22	1.091526
C16	H23	1.092496
C17	H27	1.091668
C17	H26	1.092454
C17	H25	1.091603
C18	H20	1.092505
C18	H19	1.091571
C18	H21	1.091604
C28	C30	1.391001
C28	C29	1.394686
C29	C31	1.377758
C29	H32	1.083692
C30	C33	1.381937
C30	H34	1.083059
C31	F38	1.343683
C31	C35	1.387075
C33	C35	1.383365
C33	F36	1.343589
C35	F37	1.337923

Solvation input


CPCM Dielectric	-0.07982063606889Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1359.54043019252686	Eh
Nuclear Repulsion	1793.73639051456917	Eh
Electronic Energy	-3153.19218015091292	Eh
One Electron Energy	-5461.34237924561785	Eh
Two Electron Energy	2308.15019909470493	Eh
Potential Energy	-2624.60086955617408	Eh
Kinetic Energy	1265.06043936364699	Eh
Virial Ratio	2.07468417151390

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.748257564	-14.117826673	-1.369569109
y	11.291154449	-11.540116764	-0.248962314
z	274.297200484	-278.729926657	-4.432726172
μ [Debye]			11.809589351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1359.54043019	Eh
Dispersion correction	-0.10237259	Eh
Final Single Point Energy	-1359.64280266	Eh
CPCM Dielectric	-0.07982064	Eh
Nuclear Repulsion	1793.73639051	Eh
Zero point vibrational energy	0.29683868	Eh


Total enthalpy	-1359.32298203	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03515754	Eh
Rotational entropy	0.01704055	Eh
Translational entropy	0.02110237	Eh
Final entropy	0.07330046	Eh
Final Gibbs free energy	-1359.39628249	Eh

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