E2_dplno

Title:	E2_dplno
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/97677
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
E2_dplno
Au	-0.891105	-0.931961	1.481363
P	1.335762	-0.418553	1.771543
C	1.537449	0.871010	3.052612
H	1.060870	0.506847	3.966967
H	2.598827	1.069383	3.235138
H	1.041858	1.792671	2.736445
C	2.289742	-1.846680	2.400365
H	2.296239	-2.644453	1.652655
H	3.318082	-1.553168	2.634839
H	1.785031	-2.206984	3.301424
C	2.270615	0.195900	0.317781
H	3.307584	0.418217	0.590347
H	2.257967	-0.561226	-0.471151
H	1.795382	1.103641	-0.064293
Sn	-3.909030	0.242190	2.652493
C	-2.419407	1.703627	3.232713
H	-1.660348	1.202801	3.836949
H	-1.951540	2.150804	2.350157
H	-2.882250	2.501841	3.822201
C	-5.424596	1.212315	1.430171
H	-4.962840	1.777487	0.614171
H	-6.105549	0.474705	0.995007
H	-6.014855	1.911396	2.031285
C	-4.746288	-0.864788	4.303915
H	-5.465644	-1.609071	3.949939
H	-3.931675	-1.365701	4.833199
H	-5.256367	-0.189539	4.997743
C	-3.127147	-1.307751	1.233872
C	-3.200954	-1.067793	-0.169923
C	-3.050198	-2.669741	1.650789
C	-3.214508	-2.116661	-1.091843
H	-3.280824	-0.046441	-0.533223
C	-3.065021	-3.715566	0.725539
H	-2.969999	-2.890178	2.711750
C	-3.155500	-3.437825	-0.641768
H	-3.277310	-1.903982	-2.155285
H	-3.009022	-4.743501	1.071710
H	-3.174922	-4.253569	-1.359421
Br	-0.898714	-1.693066	4.665209

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	2.303634
Au1	C28	2.280867
P2	C7	1.828946
P2	C11	1.834374
P2	C3	1.828876
C3	H6	1.093175
C3	H4	1.093521
C3	H5	1.095076
C7	H9	1.094811
C7	H10	1.093828
C7	H8	1.093414
C11	H12	1.094999
C11	H13	1.093533
C11	H14	1.093536
Sn15	C28	2.241906
Sn15	C20	2.175351
Sn15	C24	2.157219
Sn15	C16	2.165971
C16	H19	1.094927
C16	H17	1.091833
C16	H18	1.094428
C20	H23	1.094741
C20	H21	1.094758
C20	H22	1.094136
C24	H27	1.094321
C24	H26	1.093000
C24	H25	1.093951
C28	C29	1.426067
C28	C30	1.426449
C29	H32	1.086980
C29	C31	1.396511
C30	H34	1.086583
C30	C33	1.396444
C31	H36	1.086317
C31	C35	1.396969
C33	H37	1.086103
C33	C35	1.398161
C35	H38	1.086665

Total SCF energy

	Value	Units
Total Energy	-3729.35446658	Eh
Nuclear Repulsion	2209.46587776	Eh
Electronic Energy	-5938.82034434	Eh
One Electron Energy	-9711.12526623	Eh
Two Electron Energy	3772.30492189	Eh
Potential Energy	-7238.36559767	Eh
Kinetic Energy	3509.01113109	Eh
Virial Ratio	2.06279357
DLPNO-CCSD(T) CCSD Energy	-3732.62392436	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3732.74942531
T1 diagnostic	0.010539627

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment MDCI

	NUC	ELEC	TOTAL
x	28.81361	-28.07873	0.73488
y	-34.73949	35.63765	0.89815
z	37.50560	-40.90132	-3.39572
μ [Debye]			9.12134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3729.35446658	Eh
Final Single Point Energy	-3732.74942531	Eh
Nuclear Repulsion	2209.46587776	Eh
DLPNO-CCSD(T) CCSD Energy	-3732.62392436	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-3732.74942531

Report data

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