G24

Title:	G24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484916
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

44
G24
C	-2.402736	-0.237475	-0.880094
H	-2.625898	-1.202041	-1.339673
H	-3.097245	0.474032	-1.350614
C	-1.031587	0.211304	-1.243816
C	-0.433294	0.852797	-0.144691
H	0.627046	1.047930	-0.074496
C	-1.350054	1.956501	0.503422
H	-0.746123	2.739881	0.943703
H	-2.202126	2.282186	-0.079377
C	-1.351083	0.641490	1.117644
C	-2.483004	-0.263486	0.654442
H	-2.317787	-1.278435	1.019870
H	-3.443347	0.086650	1.037231
Au	-0.163723	-0.092889	-3.055883
P	0.814125	-0.429594	-5.132231
C	0.481211	0.915599	-6.296358
C	2.616995	-0.571179	-5.071127
C	0.245751	-1.932427	-5.964703
H	-0.835507	-1.882740	-6.105759
H	0.736127	-2.031468	-6.935878
H	0.481553	-2.801288	-5.347434
H	-0.596219	1.011769	-6.442519
H	0.962189	0.707779	-7.255023
H	0.867667	1.852056	-5.889965
H	3.038879	0.341813	-4.646887
H	3.015095	-0.723904	-6.076965
H	2.894560	-1.415632	-4.437531
C	-0.699075	0.395474	2.436262
C	-0.027980	-0.801720	2.663884
C	-0.779459	1.333201	3.459146
C	0.559823	-1.047602	3.896408
H	0.040154	-1.540453	1.871781
C	-0.193570	1.071364	4.691225
H	-1.308264	2.265226	3.296428
C	0.484161	-0.116188	4.922325
H	0.941722	-0.313147	5.882621
C	-0.273665	2.118700	5.770865
F	0.628658	3.107487	5.576197
F	-0.039138	1.615272	6.995841
F	-1.485234	2.709847	5.811012
C	1.278109	-2.356253	4.096779
F	1.847701	-2.456787	5.309424
F	2.258113	-2.533146	3.183515
F	0.441703	-3.409784	3.965508

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	1.536854
C1	C4	1.487866
C1	H3	1.099988
C1	H2	1.091513
C4	C5	1.406252
C4	Au14	2.032070
C5	C7	1.574377
C5	C10	1.574953
C5	H6	1.080428
C7	H9	1.082475
C7	H8	1.082712
C7	C10	1.451387
C10	C28	1.491439
C10	C11	1.521441
C11	H12	1.091309
C11	H13	1.091504
Au14	P15	2.319650
P15	C16	1.809853
P15	C17	1.809453
P15	C18	1.809576
C16	H24	1.091538
C16	H23	1.092505
C16	H22	1.091543
C17	H26	1.092483
C17	H25	1.091568
C17	H27	1.091598
C18	H21	1.091578
C18	H20	1.092455
C18	H19	1.091551
C28	C29	1.391206
C28	C30	1.389995
C29	H32	1.085263
C29	C31	1.387475
C30	C33	1.389188
C30	H34	1.083874
C31	C41	1.506204
C31	C35	1.387718
C33	C37	1.506304
C33	C35	1.386725
C35	H36	1.081815
C37	F40	1.348690
C37	F39	1.344994
C37	F38	1.352694
C41	F43	1.351203
C41	F42	1.343522
C41	F44	1.351567

Solvation input


CPCM Dielectric	-0.08207649047213Eh
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	-1736.13836144431775	Eh
Nuclear Repulsion	2558.45292482154764	Eh
Electronic Energy	-4294.50473167888867	Eh
One Electron Energy	-7505.52086625842276	Eh
Two Electron Energy	3211.01613457953408	Eh
Potential Energy	-3376.28240863423707	Eh
Kinetic Energy	1640.14404718991932	Eh
Virial Ratio	2.05852797772175

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	15.726384887	-16.813191130	-1.086806243
y	8.900776390	-8.353271067	0.547505323
z	384.917636870	-390.933779101	-6.016142231
μ [Debye]			15.601521593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.13836144	Eh
Dispersion correction	-0.11533667	Eh
Final Single Point Energy	-1736.25497654	Eh
CPCM Dielectric	-0.08207649	Eh
Nuclear Repulsion	2558.45292482	Eh
Zero point vibrational energy	0.33054602	Eh


Total enthalpy	-1735.89669832	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0444734	Eh
Rotational entropy	0.01774636	Eh
Translational entropy	0.02132441	Eh
Final entropy	0.08354418	Eh
Final Gibbs free energy	-1735.9802425	Eh

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