G4

Title:	G4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484918
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
G4
C	-2.027704	-1.398894	-0.422021
H	-1.730515	-2.357372	-0.850863
H	-2.971524	-1.136858	-0.922804
C	-1.052610	-0.333516	-0.782047
C	-0.899985	0.557042	0.292565
H	-0.086705	1.264243	0.368753
C	-2.264552	1.055286	0.899600
H	-2.151505	2.047503	1.317478
H	-3.147590	0.890115	0.295632
C	-1.618177	-0.062022	1.559155
C	-2.125221	-1.424932	1.111424
H	-1.482209	-2.209849	1.512392
H	-3.141359	-1.597810	1.470928
Au	-0.069372	-0.218999	-2.557762
P	1.045245	-0.080364	-4.586831
C	0.169014	0.922842	-5.812263
C	2.691813	0.659094	-4.456042
C	1.306727	-1.683582	-5.384287
H	0.341899	-2.159463	-5.569261
H	1.834683	-1.549163	-6.331207
H	1.896200	-2.324937	-4.726485
H	-0.815441	0.490337	-6.000119
H	0.737447	0.954316	-6.744695
H	0.041895	1.936781	-5.428534
H	2.605443	1.669857	-4.052973
H	3.164403	0.698021	-5.440242
H	3.306177	0.061075	-3.780459
C	-0.954733	0.087304	2.886809
C	0.196966	-0.650096	3.170877
C	-1.479934	0.932639	3.857091
C	0.814664	-0.537994	4.403164
H	0.614764	-1.307947	2.416479
C	-0.866195	1.049178	5.099604
H	-2.379228	1.501179	3.649961
C	0.277687	0.313982	5.366695
H	1.712564	-1.107160	4.617734
H	-1.284784	1.707945	5.850229
C	0.979038	0.428172	6.692381
F	2.202130	0.994203	6.566558
F	1.180387	-0.780819	7.262694
F	0.297950	1.171206	7.583489

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	1.536763
C1	H2	1.091287
C1	H3	1.100110
C1	C4	1.488441
C4	Au14	2.032987
C4	C5	1.403987
C5	H6	1.080445
C5	C7	1.574415
C5	C10	1.582179
C7	H8	1.082542
C7	H9	1.082504
C7	C10	1.449548
C10	C11	1.521539
C10	C28	1.491684
C11	H12	1.091025
C11	H13	1.091635
Au14	P15	2.319205
P15	C18	1.809590
P15	C17	1.809721
P15	C16	1.809941
C16	H24	1.091549
C16	H23	1.092491
C16	H22	1.091559
C17	H27	1.091550
C17	H25	1.091589
C17	H26	1.092477
C18	H20	1.092458
C18	H21	1.091567
C18	H19	1.091591
C28	C30	1.389919
C28	C29	1.396733
C29	H32	1.084638
C29	C31	1.382986
C30	H34	1.083914
C30	C33	1.390718
C31	H36	1.084534
C31	C35	1.393772
C33	H37	1.082880
C33	C35	1.385755
C35	C38	1.504120
C38	F39	1.353579
C38	F41	1.345382
C38	F40	1.351835

Solvation input


CPCM Dielectric	-0.07788706969926Eh
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	-1398.92617536219973	Eh
Nuclear Repulsion	1904.73388475414504	Eh
Electronic Energy	-3303.57595958708907	Eh
One Electron Energy	-5735.52642532562004	Eh
Two Electron Energy	2431.95046573853097	Eh
Potential Energy	-2702.82869043604796	Eh
Kinetic Energy	1303.90251507384824	Eh
Virial Ratio	2.07287635324714

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.221869425	-5.433686329	-1.211816904
y	23.059524482	-23.196251710	-0.136727228
z	329.020615715	-334.051363995	-5.030748281
μ [Debye]			13.157487361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.92617536	Eh
Dispersion correction	-0.10804824	Eh
Final Single Point Energy	-1399.03525615	Eh
CPCM Dielectric	-0.07788707	Eh
Nuclear Repulsion	1904.73388475	Eh
Zero point vibrational energy	0.32605085	Eh


Total enthalpy	-1398.68517224	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03734346	Eh
Rotational entropy	0.01725743	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07574378	Eh
Final Gibbs free energy	-1398.76091602	Eh

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