C64

Title:	C64
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200487
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C12H12Cl4Ru2
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

30
C64
Ru	1.891885	0.124303	-0.000119
Cl	-0.026072	0.383734	1.640958
Cl	2.021282	2.549454	-0.001766
C	3.047592	-0.965635	1.417263
C	3.890149	-0.069914	0.716274
C	2.217496	-1.884258	0.704595
H	4.436862	0.701087	1.260622
H	1.470516	-2.475090	1.236685
C	3.892010	-0.069358	-0.711406
C	2.219357	-1.883612	-0.705441
H	4.440099	0.702093	-1.253819
H	1.473737	-2.473966	-1.239981
C	3.051357	-0.964523	-1.415352
H	2.952411	-0.870417	-2.498621
H	2.945502	-0.872167	2.500289
Ru	-1.896611	-0.066222	0.000142
Cl	-0.025987	0.383424	-1.641080
Cl	-1.153493	-2.386437	-0.001991
C	-3.660553	-0.187765	1.201634
C	-3.901123	-0.789207	-0.063105
C	-3.132846	1.133350	1.251969
H	-4.173805	-1.844674	-0.111792
H	-2.815206	1.543957	2.212641
C	-3.620660	-0.085604	-1.263309
C	-2.872258	1.865374	0.063684
H	-3.702960	-0.589122	-2.227561
H	-2.375365	2.835172	0.111935
C	-3.095257	1.237237	-1.187378
H	-2.749226	1.727158	-2.099773
H	-3.773631	-0.769045	2.117749

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Ru1	Cl2	2.537518
Ru1	Cl17	2.537347
Ru1	Cl3	2.428601
Ru1	C6	2.153361
Ru1	C10	2.153239
Ru1	C5	2.131666
Ru1	C9	2.131650
Ru1	C13	2.129038
Ru1	C4	2.128989
Cl2	Ru16	2.528568
C4	C6	1.428574
C4	C5	1.415487
C4	H15	1.091835
C5	C9	1.427681
C5	H7	1.090712
C6	C10	1.410037
C6	H8	1.090954
C9	C13	1.415471
C9	H11	1.090757
C10	C13	1.428608
C10	H12	1.090963
C13	H14	1.091842
Ru16	Cl17	2.528839
Ru16	Cl18	2.436314
Ru16	C25	2.164945
Ru16	C19	2.137720
Ru16	C24	2.137529
Ru16	C28	2.132126
Ru16	C20	2.131848
Ru16	C21	2.129394
C19	C21	1.423500
C19	C20	1.420975
C19	H30	1.090844
C20	C24	1.419227
C20	H22	1.091209
C21	C25	1.419784
C21	H23	1.091963
C24	C28	1.425385
C24	H26	1.090910
C25	C28	1.417547
C25	H27	1.090752
C28	H29	1.091890

Solvation input


CPCM Dielectric	-0.04121002Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
Cl	2.3800
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2495.19728938	Eh
Nuclear Repulsion	2419.26335301	Eh
Electronic Energy	-4914.46064239	Eh
One Electron Energy	-8324.23178033	Eh
Two Electron Energy	3409.77113794	Eh
Potential Energy	-4864.23363343	Eh
Kinetic Energy	2369.03634405	Eh
Virial Ratio	2.05325412

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80623	0.53293	-1.27330
y	-6.16480	5.12998	-1.03483
z	0.00820	-0.00219	0.00601
μ [Debye]			4.17056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2495.19728938	Eh
Final Single Point Energy	-2495.19728938
CPCM Dielectric	-0.04121002	Eh
Nuclear Repulsion	2419.26335301	Eh

Report data

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