dlpnoSP_TSH1-2

Title:	dlpnoSP_TSH1-2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/64668
Program:	Orca 4.0.1.2 - RELEASE
Author:	García-Padilla, Eduardo
Formula:	C17H25AuP
Calculation type:	Single point
Method:	DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

44
dlpnoSP_TSH1-2
Au	0.322675	-0.598160	0.026699
C	1.019834	1.380667	0.049891
C	0.046217	2.221189	-0.186343
C	0.066767	4.202486	0.034690
C	0.814081	4.335094	-1.133206
C	-1.423787	2.446683	-0.371091
H	-2.021683	1.771608	0.265999
H	-1.730694	2.286413	-1.420775
C	-1.443377	3.943243	0.052623
P	-0.299557	-2.834402	0.023070
C	-1.497213	-3.271011	1.350589
C	-1.095428	-3.386276	-1.542056
C	1.120221	-3.979611	0.267880
H	1.606616	-3.753949	1.230670
H	0.769630	-5.026022	0.266285
H	1.850535	-3.832333	-0.544051
H	-1.053194	-3.036516	2.331606
H	-1.740450	-4.346326	1.301943
H	-2.417197	-2.677659	1.223389
H	-2.000282	-2.783483	-1.722226
H	-1.368848	-4.453370	-1.473966
H	-0.393804	-3.236787	-2.378817
H	-2.017865	4.597550	-0.622781
H	-1.833906	4.066956	1.073544
H	0.570681	4.419861	0.984611
C	2.296601	4.569365	-1.071174
H	2.840546	3.771970	-1.609419
H	2.531077	5.519214	-1.589641
H	2.679017	4.615790	-0.041233
C	0.221763	4.281491	-2.513979
H	0.677321	3.458106	-3.093496
H	-0.871471	4.166892	-2.530074
H	0.479203	5.215957	-3.047369
C	2.444769	1.622439	0.344532
C	2.814202	2.371777	1.484367
C	3.452506	1.108945	-0.502926
C	4.167875	2.632891	1.748543
H	2.034878	2.746093	2.156483
C	4.802099	1.386493	-0.241912
H	3.163163	0.510353	-1.373847
C	5.164045	2.151234	0.881972
H	4.443203	3.217532	2.633014
H	5.574648	1.000073	-0.915468
H	6.219178	2.360414	1.087438

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	P10	2.321199
Au1	C2	2.098172
C2	C34	1.475028
C2	C3	1.307751
C3	C6	1.498630
C4	C9	1.532339
C4	C5	1.392855
C4	H25	1.097056
C5	C30	1.503412
C5	C26	1.502197
C6	C9	1.555509
C6	H8	1.105312
C6	H7	1.104124
C9	H23	1.101964
C9	H24	1.100044
P10	C12	1.840542
P10	C11	1.840466
P10	C13	1.840436
C11	H18	1.103555
C11	H19	1.102097
C11	H17	1.102059
C12	H21	1.103669
C12	H22	1.102176
C12	H20	1.102080
C13	H15	1.103582
C13	H14	1.102029
C13	H16	1.101944
C26	H28	1.107249
C26	H27	1.105180
C26	H29	1.099625
C30	H33	1.106348
C30	H31	1.105141
C30	H32	1.099342
C34	C36	1.413292
C34	C35	1.413228
C35	C37	1.403709
C35	H38	1.095079
C36	C39	1.402342
C36	H40	1.095689
C37	C41	1.405451
C37	H42	1.095399
C39	C41	1.406751
C39	H43	1.095368
C41	H44	1.095116

Solvation input


CPCM Dielectric	-0.06615333Eh
Parameters:
Epsilon	8.9300
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Au	2.1700
C	1.8500
H	1.2000
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1133.92850271	Eh
Nuclear Repulsion	1713.43806475	Eh
Electronic Energy	-2847.36656746	Eh
One Electron Energy	-4990.92199781	Eh
Two Electron Energy	2143.55543035	Eh
Potential Energy	-2177.17693280	Eh
Kinetic Energy	1043.24843009	Eh
Virial Ratio	2.08692088
DLPNO-CCSD(T) CCSD Energy	-1137.59664287	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.76358158
T1 diagnostic	0.012389429

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	65.82079	-67.31826	-1.49748
y	153.84934	-153.25015	0.59919
z	-16.39207	15.55031	-0.84177
μ [Debye]			4.62442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1133.92850271	Eh
Final Single Point Energy	-1137.76358159
CPCM Dielectric	-0.06615333	Eh
Nuclear Repulsion	1713.43806475	Eh
DLPNO-CCSD(T) CCSD Energy	-1137.59664287	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1137.76358158

Report data

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