E3

Title:	E3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484875
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
E3
C	-3.184915	-0.787875	-1.664177
H	-2.772394	-1.699670	-1.230579
H	-4.104155	-1.063291	-2.188153
C	-2.243271	-0.298167	-2.676144
C	-1.555519	0.117650	-3.593083
H	-1.139224	0.469251	-4.516829
C	-1.713634	1.912996	-0.296165
H	-0.810305	2.321828	0.140841
H	-2.146025	2.463914	-1.124526
C	-2.294892	0.793223	0.144805
C	-3.509683	0.263564	-0.581665
H	-4.213961	-0.192845	0.116368
H	-4.018920	1.099521	-1.062788
Au	-0.070221	-0.038127	-1.910020
P	1.891545	-0.149125	-0.741945
C	3.326186	-0.405918	-1.810483
C	2.266796	1.336103	0.214113
C	1.902606	-1.522169	0.430988
H	1.807469	-2.460751	-0.118116
H	2.838287	-1.521604	0.994604
H	1.059637	-1.425600	1.115255
H	3.198328	-1.330382	-2.375883
H	4.231037	-0.470453	-1.201557
H	3.414549	0.428659	-2.508229
H	2.319420	2.194622	-0.457795
H	3.225281	1.211259	0.723103
H	1.483127	1.508379	0.951122
C	-1.738368	0.017753	1.290380
C	-2.098544	-1.311881	1.516269
C	-0.829559	0.607249	2.174628
C	-1.548371	-2.040430	2.565754
H	-2.820407	-1.801023	0.875840
C	-0.280434	-0.123231	3.214344
H	-0.560195	1.648490	2.062626
C	-0.627127	-1.455572	3.418520
H	-1.843336	-3.072818	2.714938
H	-0.190167	-2.020499	4.233516
C	0.764815	0.504768	4.094617
F	0.707288	1.850516	4.097612
F	2.016787	0.175819	3.686944
F	0.667384	0.103328	5.377848

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	1.466487
C1	H2	1.090665
C1	H3	1.093347
C1	C11	1.543642
C4	C5	1.219296
C4	Au14	2.318774
C5	H6	1.072488
C5	Au14	2.250128
C7	C10	1.336491
C7	H8	1.083569
C7	H9	1.084737
C10	C28	1.491112
C10	C11	1.511296
C11	H13	1.090700
C11	H12	1.091589
Au14	P15	2.285880
P15	C18	1.805864
P15	C16	1.807183
P15	C17	1.805758
C16	H22	1.091173
C16	H23	1.092571
C16	H24	1.091410
C17	H27	1.089495
C17	H26	1.092406
C17	H25	1.091460
C18	H21	1.090020
C18	H20	1.092320
C18	H19	1.091560
C28	C30	1.398333
C28	C29	1.395951
C29	H32	1.081894
C29	C31	1.391004
C30	H34	1.081334
C30	C33	1.384250
C31	C35	1.384904
C31	H36	1.084013
C33	C38	1.503931
C33	C35	1.391767
C35	H37	1.083649
C38	F40	1.357144
C38	F39	1.346980
C38	F41	1.348083

Solvation input


CPCM Dielectric	-0.07958766729784Eh
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	-1398.90906144984524	Eh
Nuclear Repulsion	2142.89187996544979	Eh
Electronic Energy	-3541.71793956173815	Eh
One Electron Energy	-6209.92304614106615	Eh
Two Electron Energy	2668.20510657932800	Eh
Potential Energy	-2702.86301862747678	Eh
Kinetic Energy	1303.95395717763131	Eh
Virial Ratio	2.07282090272401

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-9.487425425	9.224147303	-0.263278123
y	-0.727120336	-0.113492029	-0.840612365
z	258.617880876	-261.441547107	-2.823666231
μ [Debye]			7.518325480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.90906145	Eh
Dispersion correction	-0.1224488	Eh
Final Single Point Energy	-1399.02927488	Eh
CPCM Dielectric	-0.07958767	Eh
Nuclear Repulsion	2142.89187997	Eh
Zero point vibrational energy	0.32429145	Eh


Total enthalpy	-1398.67997602	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03812581	Eh
Rotational entropy	0.01670541	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07597411	Eh
Final Gibbs free energy	-1398.75595013	Eh

Report data

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