SP_constrF24

Title:	SP_constrF24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485063
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

44
SP_constrF24
Au	-0.262441	-2.901643	0.059801
C	0.216336	-0.640021	1.947153
C	-0.658485	-1.147144	1.079839
C	-0.870304	1.400869	1.940253
C	-0.054752	0.617165	2.849796
H	-0.603541	0.312897	3.740489
C	-1.937667	-0.434339	0.776849
H	-2.804500	-1.093285	0.856564
H	-1.902369	-0.070329	-0.254400
C	-2.190288	0.821129	1.708129
P	0.185625	-4.852154	-1.087562
C	1.678823	-4.775346	-2.111009
C	0.435895	-6.297479	-0.023518
H	1.212306	-1.043601	2.096991
C	-1.128339	-5.349301	-2.231923
H	-1.285919	-4.560137	-2.969677
H	-0.855311	-6.275670	-2.742930
H	-2.055936	-5.500385	-1.676409
H	1.575579	-3.974696	-2.845935
H	1.832896	-5.725791	-2.627389
H	2.542208	-4.561357	-1.478062
H	1.275507	-6.112904	0.649353
H	0.643353	-7.182265	-0.630048
H	-0.461456	-6.468480	0.574295
H	0.899061	1.058413	3.120692
H	-2.903654	1.489717	1.234982
H	-2.591460	0.452231	2.651994
C	-0.347729	2.491467	1.150106
C	-1.057442	2.953286	0.032944
C	0.883323	3.090376	1.470886
C	-0.537034	3.968699	-0.750337
H	-2.008654	2.514056	-0.236737
C	1.379268	4.109358	0.685650
H	1.439177	2.771806	2.340867
C	0.680169	4.551509	-0.434130
C	-1.310511	4.418323	-1.966049
C	2.709541	4.745320	1.006816
H	1.081485	5.350664	-1.045853
F	-0.853963	5.580677	-2.458871
F	-2.617875	4.586620	-1.687528
F	-1.239786	3.509340	-2.961035
F	3.109566	4.482846	2.262303
F	2.667048	6.084060	0.870711
F	3.680213	4.300695	0.181361

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	2.306881
Au1	C3	2.067751
C2	C5	1.571232
C2	H14	1.085027
C2	C3	1.332186
C3	C7	1.495393
C4	C10	1.460253
C4	C28	1.444583
C4	C5	1.451408
C5	H25	1.085285
C5	H6	1.089533
C7	C10	1.583446
C7	H8	1.091771
C7	H9	1.094177
C10	H26	1.086172
C10	H27	1.089911
P11	C12	1.811901
P11	C13	1.812123
P11	C15	1.811965
C12	H21	1.091717
C12	H20	1.092581
C12	H19	1.091703
C13	H23	1.092595
C13	H22	1.091683
C13	H24	1.091724
C15	H16	1.091738
C15	H17	1.092626
C15	H18	1.091723
C28	C29	1.401792
C28	C30	1.406087
C29	H32	1.081876
C29	C31	1.383986
C30	H34	1.080429
C30	C33	1.378725
C31	C36	1.509432
C31	C35	1.386087
C33	C37	1.509047
C33	C35	1.392172
C35	H38	1.083470
C36	F41	1.349537
C36	F40	1.347256
C36	F39	1.342526
C37	F42	1.343563
C37	F43	1.346312
C37	F44	1.349545

Solvation input


CPCM Dielectric	-0.08401291634315Eh
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

Total SCF energy

	Value	Units
Total Energy	-1736.16113384052983	Eh
Nuclear Repulsion	2575.72801310338218	Eh
Electronic Energy	-4311.80087896087571	Eh
One Electron Energy	-7539.19464107664498	Eh
Two Electron Energy	3227.39376211576882	Eh
Potential Energy	-3376.38160102561415	Eh
Kinetic Energy	1640.22046718508454	Eh
Virial Ratio	2.05849254327383

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	33.548376423	-34.695224066	-1.146847644
y	366.196583892	-368.116913722	-1.920329830
z	-5.625332239	6.996941317	1.371609077
μ [Debye]			6.669126578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1736.16113384	Eh
Dispersion correction	-0.11741606	Eh
Final Single Point Energy	-1736.2785499	Eh
CPCM Dielectric	-0.08401292	Eh
Nuclear Repulsion	2575.7280131	Eh

Report data

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