TStm_dplno

Title:	TStm_dplno
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/97683
Program:	Orca 4.0.1.2 - RELEASE
Author:	Arranz, Isabel
Formula:	C12H23BrAuPSn
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

39
TStm_dplno
Au	-1.644350	-0.313525	2.983988
P	0.642929	-0.176346	2.336734
C	1.836735	-1.175056	3.301710
H	1.485854	-2.209616	3.324325
H	2.828125	-1.131739	2.839217
H	1.903085	-0.792514	4.323297
C	0.832733	-0.795143	0.622348
H	0.224822	-0.191243	-0.057471
H	1.879952	-0.759594	0.305694
H	0.467412	-1.825496	0.594840
C	1.369368	1.510091	2.313543
H	2.398085	1.491410	1.939539
H	0.764881	2.158712	1.672858
H	1.362505	1.925413	3.325431
Sn	-2.032930	-2.086613	5.201640
C	-0.123696	-2.881063	5.846677
H	0.171449	-3.725977	5.225349
H	0.648380	-2.109658	5.814297
H	-0.237905	-3.206113	6.887915
C	-2.380988	-0.381259	6.522003
H	-1.758523	0.471914	6.238770
H	-3.430268	-0.081690	6.485560
H	-2.123519	-0.673334	7.547084
C	-3.735470	-3.407327	5.241959
H	-4.657192	-2.825762	5.177235
H	-3.681631	-4.109397	4.410019
H	-3.723701	-3.962212	6.186839
C	-3.697782	-0.390691	3.242704
C	-4.438510	-1.369863	2.550463
C	-4.405439	0.627597	3.912955
C	-5.834771	-1.319830	2.513242
H	-3.914984	-2.184279	2.056089
C	-5.800938	0.676700	3.875817
H	-3.862961	1.387465	4.468016
C	-6.518426	-0.298604	3.177147
H	-6.387286	-2.085733	1.974974
H	-6.328248	1.473728	4.394193
H	-7.604465	-0.265047	3.155789
Br	-1.216945	-3.636603	2.474097

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	P2	2.381050
Au1	C28	2.071104
Au1	Sn15	2.865801
P2	C7	1.832500
P2	C11	1.836388
P2	C3	1.831331
C3	H4	1.092677
C3	H5	1.094820
C3	H6	1.092877
C7	H9	1.094624
C7	H8	1.093803
C7	H10	1.093546
C11	H14	1.093827
C11	H13	1.093888
C11	H12	1.094754
Sn15	C24	2.155123
Sn15	C20	2.184659
Sn15	C16	2.166194
C16	H17	1.089513
C16	H19	1.096758
C16	H18	1.091886
C20	H21	1.093429
C20	H23	1.096535
C20	H22	1.091814
C24	H26	1.089920
C24	H27	1.095826
C24	H25	1.091778
C28	C30	1.409583
C28	C29	1.409487
C29	H32	1.087087
C29	C31	1.397653
C30	H34	1.086174
C30	C33	1.396856
C31	H36	1.087020
C31	C35	1.396802
C33	C35	1.397908
C33	H37	1.087209
C35	H38	1.086767

Total SCF energy

	Value	Units
Total Energy	-3729.32903252	Eh
Nuclear Repulsion	2234.45831023	Eh
Electronic Energy	-5963.78734275	Eh
One Electron Energy	-9760.04757212	Eh
Two Electron Energy	3796.26022937	Eh
Potential Energy	-7238.17870685	Eh
Kinetic Energy	3508.84967434	Eh
Virial Ratio	2.06283522
DLPNO-CCSD(T) CCSD Energy	-3732.61618395	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3732.74411306
T1 diagnostic	0.010549360

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	-8.08832	9.49907	1.41075
y	-54.14692	56.45672	2.30980
z	-23.33993	24.06435	0.72442
μ [Debye]			7.12165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3729.32903252	Eh
Final Single Point Energy	-3732.74411306	Eh
Nuclear Repulsion	2234.45831023	Eh
DLPNO-CCSD(T) CCSD Energy	-3732.61618395	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3732.74411306

Report data

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