SP_TSCD23

Title:	SP_TSCD23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374802
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25FAuNP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

46
SP_TSCD23
Au	0.371368	-2.679684	0.120306
C	1.128843	-0.863677	-0.607401
C	0.361231	-0.323049	-1.468930
C	0.072396	2.064399	-1.961423
C	1.208137	1.489880	-2.457833
H	2.198928	1.853083	-2.172587
C	-0.872271	-0.164370	-2.273085
H	-1.656556	-0.813901	-1.855611
H	-0.676997	-0.499083	-3.302903
C	-1.226712	1.325663	-2.205048
P	-0.390692	-4.691853	0.993194
C	-2.180952	-4.934298	0.789573
C	0.382240	-6.149743	0.231554
H	2.091482	-0.500226	-0.238210
C	-0.083679	-4.859243	2.776908
H	-0.588749	-4.044380	3.315487
H	-0.463447	-5.826042	3.140260
H	0.996437	-4.795114	2.972982
H	-2.721981	-4.121053	1.294681
H	-2.486865	-5.898681	1.222545
H	-2.437402	-4.918169	-0.279575
H	0.176890	-6.153983	-0.848691
H	-0.017597	-7.071011	0.681469
H	1.470621	-6.112195	0.383644
H	1.182597	0.791896	-3.298855
H	-1.720384	1.682073	-3.122453
H	-1.925870	1.505521	-1.379326
C	0.102647	3.274204	-1.131055
C	1.136363	4.217532	-1.264572
C	-0.886582	3.548421	-0.166933
C	1.179477	5.369794	-0.495664
H	1.910204	4.068677	-2.021388
C	-0.823570	4.683203	0.609249
H	-1.705579	2.857072	0.039782
C	0.192503	5.663265	0.475890
H	1.983459	6.085193	-0.670594
F	-1.757512	4.832619	1.569269
N	0.238421	6.794340	1.240578
C	1.449904	7.585858	1.287837
C	-0.955288	7.423064	1.785276
H	1.440991	8.195977	2.201696
H	2.339641	6.941841	1.331313
H	1.551647	8.266682	0.422008
H	-0.851031	8.514390	1.696204
H	-1.849470	7.135733	1.219914
H	-1.115797	7.179609	2.848807

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	C2	2.097905
Au1	P11	2.321959
C2	H14	1.093194
C2	C3	1.274260
C3	C7	1.481004
C4	C28	1.467670
C4	C5	1.366163
C4	C10	1.514188
C5	H25	1.093230
C5	H6	1.093137
C7	C10	1.533120
C7	H8	1.100581
C7	H9	1.100314
C10	H26	1.101078
C10	H27	1.096808
P11	C15	1.817667
P11	C12	1.818041
P11	C13	1.817405
C12	H21	1.099593
C12	H19	1.099643
C12	H20	1.100492
C13	H24	1.099597
C13	H22	1.099598
C13	H23	1.100467
C15	H16	1.099620
C15	H17	1.100431
C15	H18	1.099640
C28	C29	1.405796
C28	C30	1.408297
C29	C31	1.385924
C29	H32	1.092592
C30	C33	1.376285
C30	H34	1.091536
C31	C35	1.415684
C31	H36	1.090313
C33	F37	1.347669
C33	C35	1.417995
C35	N38	1.366084
N38	C39	1.447904
N38	C40	1.454968
C39	H42	1.099218
C39	H41	1.098846
C39	H43	1.106134
C40	H46	1.102784
C40	H44	1.099907
C40	H45	1.096246

Solvation input


CPCM Dielectric	-0.06914354770024Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1294.50351242038960	Eh
Nuclear Repulsion	1867.18535849128125	Eh
Electronic Energy	-3161.61302630693899	Eh
One Electron Energy	-5512.80969637514681	Eh
Two Electron Energy	2351.19667006820782	Eh
Potential Energy	-2493.74886954426074	Eh
Kinetic Energy	1199.24535712387137	Eh
Virial Ratio	2.07943174824956
Dispersion correction	-0.020088505	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1294.50351242	Eh
Final Single Point Energy	-1294.52360092
CPCM Dielectric	-0.06914355	Eh
Nuclear Repulsion	1867.18535849	Eh
Dispersion correction	-0.020088505	Eh

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