TSEF21

Title:	TSEF21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485080
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H18F2AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
TSEF21
Au	-0.463295	-2.343495	0.109104
C	0.629874	-0.256718	1.539172
C	-0.558428	-0.546696	1.201305
C	-0.222985	1.903379	2.299027
C	0.843625	1.357515	2.939189
H	0.687450	0.704373	3.789626
C	-1.810716	0.215477	1.426959
H	-2.635253	-0.429237	1.732286
H	-2.094719	0.682967	0.480264
C	-1.565556	1.309435	2.516874
P	-0.468325	-4.292446	-1.098136
C	-1.130679	-4.097945	-2.769835
C	1.177552	-5.010326	-1.316946
H	1.690680	-0.420301	1.467674
C	-1.462584	-5.599359	-0.339800
H	-2.495964	-5.261045	-0.244635
H	-1.428928	-6.499796	-0.957631
H	-1.071215	-5.824050	0.654033
H	-2.159333	-3.737192	-2.714176
H	-1.107934	-5.056736	-3.293133
H	-0.529509	-3.369535	-3.316924
H	1.818948	-4.297379	-1.838120
H	1.107330	-5.931911	-1.899636
H	1.612099	-5.228838	-0.339798
H	1.850191	1.725614	2.775196
H	-2.367688	2.042957	2.441260
H	-1.604400	0.837615	3.498318
C	-0.047182	2.943484	1.251765
C	-1.014205	3.935016	1.092917
C	1.084050	2.934165	0.434147
C	-0.828066	4.912741	0.138018
H	-1.902132	3.979427	1.709428
C	1.228267	3.905772	-0.530412
H	1.848765	2.173262	0.520034
C	0.283661	4.911534	-0.691419
F	-1.756319	5.861870	-0.015494
F	2.312984	3.898816	-1.311787
N	0.454686	5.942391	-1.716934
O	0.678461	5.567126	-2.849502
O	0.360428	7.099489	-1.363085

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	2.104861
Au1	P11	2.292567
C2	H14	1.075723
C2	C3	1.268977
C3	C7	1.483257
C4	C28	1.486433
C4	C5	1.358467
C4	C10	1.484158
C5	H25	1.084235
C5	H6	1.083618
C7	H8	1.090294
C7	C10	1.563574
C7	H9	1.093360
C10	H27	1.089658
C10	H26	1.089581
P11	C12	1.808624
P11	C15	1.808769
P11	C13	1.808906
C12	H20	1.092538
C12	H19	1.091499
C12	H21	1.091464
C13	H24	1.091511
C13	H23	1.092601
C13	H22	1.091469
C15	H17	1.092536
C15	H18	1.091494
C15	H16	1.091507
C28	C30	1.395805
C28	C29	1.394095
C29	C31	1.379285
C29	H32	1.081884
C30	C33	1.376660
C30	H34	1.082192
C31	F36	1.336438
C31	C35	1.387049
C33	C35	1.389158
C33	F37	1.336864
C35	N38	1.464103
N38	O39	1.213923
N38	O40	1.213660

Solvation input


CPCM Dielectric	-0.08935070874118Eh
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
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1464.81746098605640	Eh
Nuclear Repulsion	2051.80686544662603	Eh
Electronic Energy	-3516.53138421095309	Eh
One Electron Energy	-6115.88809491486609	Eh
Two Electron Energy	2599.35671070391300	Eh
Potential Energy	-2834.58339161354525	Eh
Kinetic Energy	1369.76593062748884	Eh
Virial Ratio	2.06939253505526

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	28.760011231	-29.162776881	-0.402765650
y	313.876230239	-319.206368372	-5.330138133
z	-13.847359320	16.318842369	2.471483049
μ [Debye]			14.968756358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1464.81746099	Eh
Dispersion correction	-0.11163888	Eh
Final Single Point Energy	-1464.9303364	Eh
CPCM Dielectric	-0.08935071	Eh
Nuclear Repulsion	2051.80686545	Eh
Zero point vibrational energy	0.3046413	Eh


Total enthalpy	-1464.60061355	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03965076	Eh
Rotational entropy	0.01729082	Eh
Translational entropy	0.02117938	Eh
Final entropy	0.07812097	Eh
Final Gibbs free energy	-1464.67356077	Eh

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