TSEF4

Title:	TSEF4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485085
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
TSEF4
Au	0.280075	-2.694546	0.493067
C	1.333961	-0.382670	1.501437
C	0.144546	-0.804298	1.416792
C	0.356900	1.782549	2.213184
C	1.576162	1.441939	2.700464
H	1.654827	0.862106	3.612821
C	-1.133664	-0.152174	1.791782
H	-1.815380	-0.843614	2.287693
H	-1.620979	0.185341	0.873062
C	-0.838219	1.062781	2.726926
P	0.291880	-4.757406	-0.504947
C	1.940582	-5.490471	-0.631888
C	-0.708820	-5.979038	0.376560
H	2.384612	-0.436167	1.280553
C	-0.354266	-4.737655	-2.193998
H	0.253436	-4.070326	-2.807710
H	-0.328502	-5.745576	-2.614813
H	-1.382628	-4.371981	-2.185708
H	2.585818	-4.834362	-1.218761
H	1.877347	-6.468263	-1.115317
H	2.365940	-5.604307	0.366843
H	-0.325288	-6.099723	1.391284
H	-0.670585	-6.938299	-0.144949
H	-1.742774	-5.633110	0.427999
H	2.484112	1.900117	2.324462
H	-1.728596	1.690638	2.749261
H	-0.642076	0.689317	3.731980
C	0.206041	2.700904	1.056028
C	-0.910709	3.535209	0.959251
C	1.172762	2.747863	0.050316
C	-1.048302	4.406909	-0.108295
H	-1.669985	3.524662	1.731131
C	1.034949	3.611011	-1.026242
H	2.033433	2.091399	0.092827
C	-0.074671	4.441604	-1.100137
H	-1.912960	5.058474	-0.168165
H	1.789056	3.629762	-1.803070
C	-0.262292	5.382940	-2.258706
F	-1.340657	5.051133	-3.005690
F	-0.464722	6.654189	-1.847090
F	0.794725	5.405372	-3.090713

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C3	2.108239
Au1	P11	2.291629
C2	H14	1.074951
C2	C3	1.264770
C3	C7	1.483140
C4	C5	1.356487
C4	C28	1.484973
C4	C10	1.486710
C5	H6	1.083877
C5	H25	1.084287
C7	H9	1.093361
C7	H8	1.090300
C7	C10	1.561377
C10	H27	1.089991
C10	H26	1.089713
P11	C12	1.808789
P11	C15	1.808532
P11	C13	1.808546
C12	H21	1.091491
C12	H20	1.092602
C12	H19	1.091434
C13	H24	1.091500
C13	H23	1.092527
C13	H22	1.091479
C15	H17	1.092545
C15	H18	1.091474
C15	H16	1.091454
C28	C30	1.395783
C28	C29	1.397341
C29	C31	1.385080
C29	H32	1.082779
C30	H34	1.083285
C30	C33	1.386721
C31	C35	1.390292
C31	H36	1.084322
C33	C35	1.388021
C33	H37	1.082816
C35	C38	1.504526
C38	F40	1.351473
C38	F39	1.353127
C38	F41	1.345371

Solvation input


CPCM Dielectric	-0.07842922787604Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1398.88510417606562	Eh
Nuclear Repulsion	1905.84506690246462	Eh
Electronic Energy	-3304.64699109357935	Eh
One Electron Energy	-5738.11302013294699	Eh
Two Electron Energy	2433.46602903936764	Eh
Potential Energy	-2702.80116104665967	Eh
Kinetic Energy	1303.91605687059405	Eh
Virial Ratio	2.07283371257303

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-16.846541110	17.475033113	0.628492003
y	303.022028238	-307.114746413	-4.092718175
z	-49.970437663	51.880296295	1.909858632
μ [Debye]			11.590404970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.88510418	Eh
Dispersion correction	-0.11145193	Eh
Final Single Point Energy	-1398.99753136	Eh
CPCM Dielectric	-0.07842923	Eh
Nuclear Repulsion	1905.8450669	Eh
Zero point vibrational energy	0.32311718	Eh


Total enthalpy	-1398.65024881	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03810239	Eh
Rotational entropy	0.01727533	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.0765206	Eh
Final Gibbs free energy	-1398.72150626	Eh

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