TSEF2

Title:	TSEF2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485078
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20ClAuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

38
TSEF2
Au	-0.138541	-1.905238	0.157106
C	0.930012	0.244520	1.430163
C	-0.267963	-0.055956	1.164200
C	0.042964	2.471827	2.111506
C	1.146892	2.009236	2.749083
H	1.045314	1.388506	3.631731
C	-1.527818	0.691342	1.395532
H	-2.326226	0.043158	1.757819
H	-1.852474	1.106964	0.437768
C	-1.266390	1.837426	2.422609
P	-0.131730	-3.908334	-0.955159
C	0.523321	-3.796055	-2.637282
C	0.856464	-5.185262	-0.139986
H	1.993883	0.109397	1.359199
C	-1.784101	-4.621883	-1.131757
H	-2.422159	-3.929431	-1.683734
H	-1.724732	-5.571108	-1.669442
H	-2.215582	-4.789296	-0.143232
H	-0.078231	-3.091841	-3.214765
H	0.494291	-4.778474	-3.114535
H	1.553479	-3.436976	-2.603692
H	1.893411	-4.852140	-0.068558
H	0.810221	-6.114266	-0.713168
H	0.469994	-5.357509	0.866136
H	2.134677	2.397555	2.527945
H	-2.098939	2.537804	2.359498
H	-1.240853	1.409029	3.424583
C	0.133105	3.431469	0.983479
C	-0.907634	4.324474	0.722858
C	1.260489	3.458867	0.157308
C	-0.823746	5.234267	-0.322119
H	-1.790847	4.335173	1.349424
C	1.352803	4.353525	-0.896220
H	2.070759	2.758297	0.320497
C	0.306643	5.236276	-1.122067
H	-1.630157	5.932232	-0.510845
H	2.224694	4.361487	-1.538848
Cl	0.415491	6.366807	-2.445097

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	P11	2.291195
Au1	C3	2.109700
C2	H14	1.074763
C2	C3	1.263395
C3	C7	1.482971
C4	C28	1.483740
C4	C10	1.487837
C4	C5	1.356153
C5	H6	1.083832
C5	H25	1.084165
C7	C10	1.561006
C7	H9	1.093369
C7	H8	1.090344
C10	H27	1.090013
C10	H26	1.089794
P11	C15	1.808499
P11	C13	1.808751
P11	C12	1.808656
C12	H20	1.092593
C12	H21	1.091463
C12	H19	1.091453
C13	H22	1.091481
C13	H24	1.091471
C13	H23	1.092577
C15	H17	1.092547
C15	H16	1.091461
C15	H18	1.091506
C28	C30	1.397964
C28	C29	1.395894
C29	H32	1.082943
C29	C31	1.388070
C30	H34	1.083497
C30	C33	1.385228
C31	H36	1.083084
C31	C35	1.384811
C33	H37	1.083157
C33	C35	1.387338
C35	Cl38	1.743662

Solvation input


CPCM Dielectric	-0.07548588544532Eh
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
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1521.28149276553177	Eh
Nuclear Repulsion	1599.67477598564278	Eh
Electronic Energy	-3120.87361572657210	Eh
One Electron Energy	-5295.16744006982663	Eh
Two Electron Energy	2174.29382434325453	Eh
Potential Energy	-2947.85159666014124	Eh
Kinetic Energy	1426.57010389460947	Eh
Virial Ratio	2.06639098114587

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	12.165556723	-12.119524049	0.046032674
y	251.688383098	-254.656514764	-2.968131666
z	-16.777731052	17.783232965	1.005501913
μ [Debye]			7.966401532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1521.28149277	Eh
Dispersion correction	-0.10932931	Eh
Final Single Point Energy	-1521.391574	Eh
CPCM Dielectric	-0.07548589	Eh
Nuclear Repulsion	1599.67477599	Eh
Zero point vibrational energy	0.30934468	Eh


Total enthalpy	-1521.06025988	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03322565	Eh
Rotational entropy	0.01694009	Eh
Translational entropy	0.02104395	Eh
Final entropy	0.0712097	Eh
Final Gibbs free energy	-1521.12828159	Eh

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