IRC_TSEF20

Title:	IRC_TSEF20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484852
Program:	Orca 6.1.x - CURRENT
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
IRC_TSEF20
Au	-0.142212	-3.270540	-0.007089
C	-1.694615	-1.153457	0.817369
C	-1.314908	-1.556236	-0.325106
C	-2.529048	0.856739	-0.275666
C	-3.171734	0.401285	0.830670
H	-3.989611	-0.304006	0.730086
C	-1.548108	-0.946979	-1.658886
H	-1.802583	-1.699225	-2.418326
H	-0.609657	-0.466847	-1.978970
C	-2.691245	0.112363	-1.552373
P	1.156399	-5.151131	0.236993
C	2.228544	-5.104335	1.702316
C	0.185293	-6.677645	0.398086
H	-1.642841	-1.200914	1.891509
C	2.272110	-5.436280	-1.167569
H	2.949308	-4.576225	-1.279542
H	2.863821	-6.349679	-1.000008
H	1.681578	-5.546413	-2.089399
H	2.901432	-4.236166	1.637728
H	2.825754	-6.027602	1.762366
H	1.610115	-5.008732	2.607331
H	-0.468268	-6.606366	1.280333
H	0.857374	-7.542910	0.508582
H	-0.439756	-6.811117	-0.497597
H	-3.047690	0.882012	1.795496
H	-2.634368	0.766475	-2.431967
H	-3.658247	-0.406795	-1.557566
C	-1.524717	1.950447	-0.194008
C	-0.732895	2.111210	0.948858
C	-1.354942	2.835665	-1.262556
C	0.205203	3.136108	1.035531
H	-0.827493	1.416566	1.783748
C	-0.420414	3.868610	-1.198432
H	-1.972238	2.744248	-2.156460
C	0.354779	4.007580	-0.046470
C	1.036241	3.258729	2.302598
C	-0.281741	4.801185	-2.391287
N	1.358728	5.091517	0.028456
F	1.036814	2.108650	2.988026
F	0.562293	4.205501	3.118783
F	2.313842	3.558395	2.025358
F	-1.384148	4.774530	-3.149602
F	0.746896	4.458162	-3.173904
F	-0.094806	6.071248	-2.002886
O	1.213434	5.914339	0.902072
O	2.249016	5.070586	-0.789232

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	2.298388
Au1	C3	2.101235
C2	H14	1.076434
C2	C3	1.269511
C3	C7	1.484771
C4	C5	1.358110
C4	C28	1.487127
C4	C10	1.486736
C5	H25	1.085069
C5	H6	1.084654
C7	H8	1.098809
C7	H9	1.101667
C7	C10	1.562150
C10	H27	1.097563
C10	H26	1.097626
P11	C13	1.816382
P11	C15	1.816292
P11	C12	1.816275
C12	H19	1.100303
C12	H20	1.101221
C12	H21	1.100294
C13	H23	1.101175
C13	H24	1.100340
C13	H22	1.100265
C15	H16	1.100377
C15	H17	1.101134
C15	H18	1.100285
C28	C29	1.399632
C28	C30	1.397938
C29	H32	1.090193
C29	C31	1.392105
C30	C33	1.394428
C30	H34	1.090172
C31	C36	1.520236
C31	C35	1.397341
C33	C37	1.520470
C33	C35	1.395440
C35	N38	1.479340
C36	F39	1.338840
C36	F41	1.341240
C36	F40	1.336848
C37	F42	1.338302
C37	F43	1.337254
C37	F44	1.341216
N38	O45	1.208864
N38	O46	1.208993

Solvation input


CPCM Dielectric	-0.09187903138323Eh
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
F	1.7300
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1939.08478632734705	Eh
Nuclear Repulsion	3144.57744369538614	Eh
Electronic Energy	-5083.56888178980807	Eh
One Electron Energy	-8949.90822416240553	Eh
Two Electron Energy	3866.33934237259746	Eh
Potential Energy	-3774.97665603586074	Eh
Kinetic Energy	1835.89186970851370	Eh
Virial Ratio	2.05620860265328

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	13.559852143	-16.207111274	-2.647259131
y	412.411688523	-419.581657885	-7.169969362
z	-5.192808732	5.325597394	0.132788662
μ [Debye]			19.430058947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1939.08478633	Eh
Dispersion correction	-0.12677561	Eh
Final Single Point Energy	-1939.21156194	Eh
CPCM Dielectric	-0.09187903	Eh
Nuclear Repulsion	3144.5774437	Eh

Report data

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