F2

Title:	F2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484891
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
F2
C	-1.110969	-1.361444	0.486618
H	-0.113330	-1.672639	0.811736
H	-1.487911	-2.144407	-0.174802
C	-1.022062	-0.040579	-0.222498
C	-1.507872	1.059678	0.351132
H	-1.420811	2.042540	-0.102007
C	-2.226015	1.101840	1.729510
H	-2.002603	2.045110	2.218635
H	-3.304922	1.024673	1.569062
C	-1.739544	-0.083271	2.443300
C	-2.059705	-1.327509	1.740722
H	-1.931723	-2.229506	2.331509
H	-3.083481	-1.269590	1.368406
Au	-0.108087	0.008590	-2.075121
P	0.905759	0.056810	-4.147421
C	-0.204211	0.523629	-5.502248
C	2.288632	1.221742	-4.274840
C	1.604265	-1.534246	-4.663508
H	0.812365	-2.285053	-4.697024
H	2.062742	-1.444837	-5.651248
H	2.358036	-1.852305	-3.940612
H	-1.030808	-0.187537	-5.556414
H	0.336369	0.526170	-6.451792
H	-0.610615	1.519077	-5.312866
H	1.932784	2.232265	-4.064730
H	2.720068	1.189543	-5.278170
H	3.054066	0.960568	-3.541532
C	-0.878066	-0.026989	3.576781
C	-0.219849	-1.190782	4.035680
C	-0.650770	1.188865	4.258952
C	0.639241	-1.140445	5.110106
H	-0.365975	-2.138884	3.536886
C	0.192651	1.243407	5.346346
H	-1.152410	2.094946	3.949816
C	0.832244	0.077583	5.756240
H	1.153781	-2.028522	5.453759
H	0.357842	2.172725	5.875968
Cl	1.895908	0.141920	7.115690

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	1.501810
C1	C11	1.572904
C1	H3	1.092059
C1	H2	1.094453
C4	C5	1.332527
C4	Au14	2.066393
C5	C7	1.554810
C5	H6	1.085786
C7	H8	1.085778
C7	H9	1.093498
C7	C10	1.466505
C10	C11	1.464325
C10	C28	1.424813
C11	H12	1.085821
C11	H13	1.090913
Au14	P15	2.307517
P15	C16	1.812597
P15	C18	1.812654
P15	C17	1.812633
C16	H23	1.092642
C16	H24	1.091763
C16	H22	1.091766
C17	H27	1.091715
C17	H26	1.092632
C17	H25	1.091756
C18	H21	1.091747
C18	H20	1.092623
C18	H19	1.091760
C28	C30	1.412559
C28	C29	1.413595
C29	H32	1.081224
C29	C31	1.376576
C30	H34	1.080829
C30	C33	1.377229
C31	C35	1.392240
C31	H36	1.082372
C33	C35	1.391488
C33	H37	1.082321
C35	Cl38	1.727317

Solvation input


CPCM Dielectric	-0.07384261749166Eh
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
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1521.31121609519687	Eh
Nuclear Repulsion	1596.56447403205311	Eh
Electronic Energy	-3117.79333794722288	Eh
One Electron Energy	-5288.98222952082415	Eh
Two Electron Energy	2171.18889157360127	Eh
Potential Energy	-2948.29725981320780	Eh
Kinetic Energy	1426.98604371801093	Eh
Virial Ratio	2.06610097750600

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	11.090702544	-11.883298863	-0.792596319
y	-1.861290718	1.536755607	-0.324535111
z	271.527298383	-270.272925322	1.254373062
μ [Debye]			3.860675509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.3112161	Eh
Dispersion correction	-0.10747993	Eh
Final Single Point Energy	-1521.41872945	Eh
CPCM Dielectric	-0.07384262	Eh
Nuclear Repulsion	1596.56447403	Eh
Zero point vibrational energy	0.3130908	Eh


Total enthalpy	-1521.08401737	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03272194	Eh
Rotational entropy	0.01695842	Eh
Translational entropy	0.02104395	Eh
Final entropy	0.07072431	Eh
Final Gibbs free energy	-1521.15474168	Eh

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