TSoa_dplno

Title:	TSoa_dplno
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/97681
Program:	Orca 4.0.1.2 - RELEASE
Author:	Arranz, Isabel
Formula:	C18H23BrAuP
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

44
TSoa_dplno
Au	-0.573196	1.572670	1.057891
P	1.597672	0.822254	0.387304
C	2.073210	1.319055	-1.310837
H	1.929251	2.395841	-1.437149
H	3.120744	1.066977	-1.505225
H	1.447140	0.778106	-2.028506
C	2.923064	1.488291	1.469855
H	2.749371	1.166911	2.500927
H	3.906563	1.135545	1.143239
H	2.905146	2.581743	1.441890
C	1.838303	-0.993396	0.410274
H	2.883097	-1.242832	0.198931
H	1.559708	-1.394804	1.388623
H	1.209628	-1.445092	-0.364470
C	-1.585838	0.668846	-1.125861
H	-1.232860	1.576038	-1.606635
H	-0.906893	-0.176785	-1.120214
C	-2.960845	0.463125	-0.942732
C	-3.445755	-0.786917	-0.628754
H	-2.724274	-1.602657	-0.600939
H	-3.632240	1.309645	-1.040136
C	-2.382197	2.309009	1.740807
C	-2.585775	3.695408	1.886572
C	-3.441938	1.457901	2.106801
C	-3.791224	4.205983	2.382051
H	-1.797358	4.392648	1.612077
C	-4.644706	1.960720	2.610636
H	-3.340378	0.382730	1.978246
C	-4.823846	3.340504	2.746583
H	-3.921364	5.281021	2.481383
H	-5.443544	1.276638	2.886128
H	-5.760834	3.736079	3.129483
Br	-0.036707	-1.514606	-3.064040
C	-4.815675	-1.138797	-0.359304
C	-5.153708	-2.507043	-0.242641
C	-5.831140	-0.168681	-0.177367
C	-6.461248	-2.894172	0.026228
H	-4.378493	-3.256343	-0.377186
C	-7.132670	-0.562051	0.100798
H	-5.588739	0.886879	-0.226238
C	-7.452669	-1.922941	0.197970
H	-6.710375	-3.947842	0.104412
H	-7.903797	0.188331	0.245764
H	-8.474088	-2.223550	0.412443

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Au1	C22	2.069071
Au1	P2	2.392797
P2	C11	1.831670
P2	C7	1.836351
P2	C3	1.832111
C3	H4	1.093685
C3	H5	1.094832
C3	H6	1.095280
C7	H9	1.094705
C7	H8	1.093876
C7	H10	1.093956
C11	H14	1.095212
C11	H12	1.094751
C11	H13	1.093577
C15	H17	1.084477
C15	H16	1.085695
C15	C18	1.402320
C18	H21	1.084829
C18	C19	1.377071
C19	H20	1.089376
C19	C34	1.439828
C22	C23	1.408827
C22	C24	1.407618
C23	H26	1.087701
C23	C25	1.399748
C24	H28	1.087581
C24	C27	1.397615
C25	H30	1.087433
C25	C29	1.395796
C27	C29	1.397990
C27	H31	1.087201
C29	H32	1.086756
C34	C36	1.416120
C34	C35	1.414204
C35	C37	1.389899
C35	H38	1.086513
C36	C39	1.387839
C36	H40	1.084137
C37	C41	1.398464
C37	H42	1.085540
C39	C41	1.401379
C39	H43	1.085691
C41	H44	1.086122

Total SCF energy

	Value	Units
Total Energy	-3743.18214533	Eh
Nuclear Repulsion	2312.96677781	Eh
Electronic Energy	-6056.14892314	Eh
One Electron Energy	-9842.85614579	Eh
Two Electron Energy	3786.70722265	Eh
Potential Energy	-7396.19791073	Eh
Kinetic Energy	3653.01576540	Eh
Virial Ratio	2.02468272
DLPNO-CCSD(T) CCSD Energy	-3747.01154704	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3747.18006149
T1 diagnostic	0.011665070

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-161.34371	159.93646	-1.40724
y	-122.76736	124.08653	1.31918
z	-92.66709	95.70163	3.03454
μ [Debye]			9.13953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3743.18214533	Eh
Final Single Point Energy	-3747.18006149	Eh
Nuclear Repulsion	2312.96677781	Eh
DLPNO-CCSD(T) CCSD Energy	-3747.01154704	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3747.18006149

Report data

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