LLT_TSEF19

Title:	LLT_TSEF19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484926
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18AuN3O2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
LLT_TSEF19
Au	-0.076901	-2.609316	0.147656
C	1.217499	-0.486040	1.351595
C	0.003170	-0.859666	1.305741
C	0.466166	1.568566	2.383551
C	1.687645	1.074871	2.715957
H	1.786362	0.395396	3.555629
C	-1.195791	-0.191599	1.872306
H	-1.881056	-0.905332	2.350169
H	-1.744579	0.277719	1.040316
C	-0.748182	0.891227	2.906576
P	-0.267926	-4.523613	-1.110619
C	0.021260	-4.251631	-2.883046
C	0.897292	-5.830002	-0.626151
H	2.231726	-0.580096	1.002309
C	-1.914545	-5.282241	-1.001337
H	-2.672831	-4.566723	-1.353021
H	-1.953445	-6.191613	-1.621042
H	-2.130010	-5.542976	0.045717
H	-0.703299	-3.516928	-3.264960
H	-0.091774	-5.198419	-3.433974
H	1.038249	-3.859492	-3.033497
H	1.928498	-5.464022	-0.741518
H	0.751101	-6.719257	-1.259016
H	0.730873	-6.098825	0.427702
H	2.599440	1.510151	2.319830
H	-1.584957	1.585097	3.059508
H	-0.514619	0.398082	3.858736
C	0.317299	2.642533	1.364673
C	-0.683221	3.608659	1.505552
C	1.169746	2.704310	0.256733
C	-0.821091	4.641377	0.569572
H	-1.362527	3.588244	2.358955
C	1.025049	3.709312	-0.705725
H	1.952038	1.957627	0.112972
C	0.030529	4.679767	-0.538647
N	-0.126137	5.746113	-1.543533
O	0.059494	5.445325	-2.700890
O	-0.430094	6.845234	-1.139408
C	-1.873769	5.608816	0.783202
N	-2.747176	6.327819	1.019869
C	1.935362	3.702053	-1.828515
N	2.711713	3.630509	-2.681775

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	2.099726
Au1	P11	2.298756
C2	C3	1.271335
C2	H14	1.076803
C3	C7	1.484863
C4	C28	1.487844
C4	C5	1.358764
C4	C10	1.485592
C5	H25	1.085244
C5	H6	1.084657
C7	H9	1.101651
C7	H8	1.098798
C7	C10	1.562876
C10	H27	1.097430
C10	H26	1.097741
P11	C15	1.816264
P11	C13	1.816341
P11	C12	1.816343
C12	H21	1.100307
C12	H19	1.100287
C12	H20	1.101229
C13	H24	1.100258
C13	H22	1.100289
C13	H23	1.101210
C15	H18	1.100332
C15	H16	1.100293
C15	H17	1.101138
C28	C30	1.399290
C28	C29	1.397958
C29	H32	1.090949
C29	C31	1.400562
C30	H34	1.090955
C30	C33	1.399032
C31	C39	1.445582
C31	C35	1.398170
C33	C35	1.399560
C33	C41	1.445469
C35	N36	1.473579
N36	O38	1.209865
N36	O37	1.210127
C39	N40	1.155775
C41	N42	1.155808

Solvation input


CPCM Dielectric	-0.10833365694108Eh
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
N	1.8900
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1449.83705380516562	Eh
Nuclear Repulsion	2198.03736955977729	Eh
Electronic Energy	-3647.76473258896158	Eh
One Electron Energy	-6373.79247938839217	Eh
Two Electron Energy	2726.02774679943059	Eh
Potential Energy	-2799.36940021737428	Eh
Kinetic Energy	1349.53234641220888	Eh
Virial Ratio	2.07432553036585

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	6.456705132	-5.801951453	0.654753679
y	343.588911694	-349.909569065	-6.320657370
z	-14.331199274	17.361251655	3.030052381
μ [Debye]			17.894082702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1449.83705381	Eh
Dispersion correction	-0.12253271	Eh
Final Single Point Energy	-1449.9616632	Eh
CPCM Dielectric	-0.10833366	Eh
Nuclear Repulsion	2198.03736956	Eh
Zero point vibrational energy	0.31919032	Eh


Total enthalpy	-1449.61794634	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04275487	Eh
Rotational entropy	0.01745835	Eh
Translational entropy	0.02121783	Eh
Final entropy	0.08143105	Eh
Final Gibbs free energy	-1449.69259443	Eh

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