SP_E20

Title:	SP_E20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484962
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_E20
C	-1.063172	-0.156920	3.653568
H	-0.536127	-1.009072	3.222063
H	-1.143987	-0.338235	4.728655
C	-2.427957	-0.144518	3.116897
C	-3.602521	-0.118431	2.790645
H	-4.672834	-0.091303	2.724946
C	-1.164670	2.409655	1.474742
H	-1.199797	2.703280	0.432430
H	-1.934994	2.816362	2.120863
C	-0.233532	1.591480	1.971319
C	-0.308557	1.169641	3.420122
H	0.689894	1.059883	3.848171
H	-0.819596	1.953566	3.979872
Au	-2.559705	-0.232941	0.803511
P	-2.134830	-0.494448	-1.427983
C	-3.481704	-1.325864	-2.298670
C	-1.880487	1.062210	-2.307286
C	-0.662644	-1.494812	-1.731541
H	-0.821191	-2.496455	-1.327863
H	-0.470172	-1.558201	-2.804840
H	0.193491	-1.044546	-1.230874
H	-3.649512	-2.308504	-1.854852
H	-3.221674	-1.439473	-3.353729
H	-4.394229	-0.734071	-2.209112
H	-2.771929	1.683690	-2.205503
H	-1.695501	0.859890	-3.364678
H	-1.028260	1.591962	-1.883029
C	0.835888	1.025596	1.102791
C	1.557624	-0.101477	1.487169
C	1.139975	1.604931	-0.129457
C	2.519460	-0.665685	0.660092
H	1.377314	-0.567125	2.444169
C	2.084244	1.052156	-0.977082
H	0.641138	2.512311	-0.438551
C	2.767595	-0.089842	-0.576526
N	3.756894	-0.707139	-1.487362
O	4.921341	-0.656335	-1.158167
O	3.323419	-1.220671	-2.496462
C	3.254893	-1.902330	1.138003
F	2.577326	-2.531328	2.111847
F	4.468878	-1.604867	1.632422
F	3.433040	-2.795611	0.145505
C	2.307315	1.697912	-2.329257
F	1.935707	2.987449	-2.325567
F	1.589033	1.085114	-3.290378
F	3.597623	1.660373	-2.708123

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C11	1.543925
C1	C4	1.466563
C1	H3	1.093260
C1	H2	1.090934
C4	C5	1.219312
C4	Au14	2.318821
C5	H6	1.072671
C5	Au14	2.247060
C7	H9	1.084565
C7	H8	1.083450
C7	C10	1.335297
C10	C11	1.510830
C10	C28	1.489371
C11	H12	1.091869
C11	H13	1.090422
Au14	P15	2.286585
P15	C18	1.805604
P15	C16	1.806493
P15	C17	1.805837
C16	H23	1.092553
C16	H24	1.091303
C16	H22	1.091199
C17	H26	1.092351
C17	H25	1.091451
C17	H27	1.089460
C18	H19	1.091504
C18	H20	1.092261
C18	H21	1.089208
C28	C30	1.395182
C28	C29	1.392459
C29	C31	1.388350
C29	H32	1.079439
C30	H34	1.080609
C30	C33	1.384078
C31	C35	1.386503
C31	C39	1.516097
C33	C35	1.389810
C33	C43	1.514972
C35	N36	1.479659
N36	O37	1.211151
N36	O38	1.212394
C39	F40	1.342798
C39	F41	1.344133
C39	F42	1.347123
C43	F46	1.345304
C43	F44	1.342018
C43	F45	1.347295

Solvation input


CPCM Dielectric	-0.10008563114878Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
N	1.8900
O	2.1140
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1940.75109224567746	Eh
Nuclear Repulsion	3448.10417065707452	Eh
Electronic Energy	-5388.75404716751564	Eh
One Electron Energy	-9556.13093979972837	Eh
Two Electron Energy	4167.37689263221273	Eh
Potential Energy	-3785.02760542108990	Eh
Kinetic Energy	1844.27651317541245	Eh
Virial Ratio	2.05231025737250

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	332.785132550	-338.710002073	-5.924869524
y	27.752763760	-26.678754294	1.074009465
z	-94.500528760	96.670635758	2.170106999
μ [Debye]			16.268885191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1940.75109225	Eh
Dispersion correction	-0.13819174	Eh
Final Single Point Energy	-1940.88928398	Eh
CPCM Dielectric	-0.10008563	Eh
Nuclear Repulsion	3448.10417066	Eh

Report data

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