C81

Title:	C81
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200470
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C12H23ClN2Ru
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

39
C81
Ru	0.150361	0.120702	0.012907
Cl	1.124738	2.483028	0.097173
N	1.908846	-0.199534	-1.385461
C	3.180625	-0.189986	-0.655092
H	4.001130	-0.652765	-1.227024
H	3.451864	0.861680	-0.480993
C	2.999479	-0.880683	0.675205
N	1.905104	-0.224302	1.393226
C	-1.188283	-1.206780	0.901159
C	-1.039909	-1.522151	-0.500738
C	-1.695610	0.145844	1.025301
C	-1.457275	-0.350415	-1.258102
C	-1.857656	0.662649	-0.319672
C	-0.629278	-2.832968	-1.075157
H	0.061683	-3.375827	-0.413253
H	-1.492842	-3.498732	-1.248775
H	-0.125888	-2.718208	-2.046768
C	-1.508545	-0.249357	-2.742590
H	-0.694972	-0.812846	-3.223474
H	-2.452911	-0.648329	-3.151957
H	-1.425582	0.792201	-3.083848
C	-2.377177	2.013485	-0.661408
H	-1.998118	2.366311	-1.630509
H	-3.478996	2.017338	-0.721041
H	-2.088435	2.762043	0.088381
C	-2.093658	0.834484	2.283188
H	-3.156878	0.669636	2.533523
H	-1.506098	0.485313	3.144775
H	-1.946452	1.922116	2.216006
C	-0.895131	-2.127262	2.033742
H	-0.609453	-1.578506	2.942927
H	-1.772068	-2.742363	2.297650
H	-0.076515	-2.823670	1.798303
H	2.726102	-1.938371	0.523243
H	3.946738	-0.872309	1.241176
H	1.797519	-1.080359	-1.888667
H	1.686072	-0.724279	2.253724
H	2.186741	0.721682	1.663286
H	1.907755	0.531573	-2.095907

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	2.556774
Ru1	N3	2.269417
Ru1	N8	2.259078
Ru1	C13	2.106288
Ru1	C11	2.105512
Ru1	C12	2.102833
Ru1	C10	2.092735
Ru1	C9	2.084027
N3	C4	1.466612
N3	H36	1.020521
N3	H39	1.019437
C4	C7	1.509823
C4	H5	1.102043
C4	H6	1.099947
C7	N8	1.464256
C7	H35	1.103491
C7	H34	1.102965
N8	H38	1.023297
N8	H37	1.019023
C9	C30	1.488613
C9	C11	1.449960
C9	C10	1.444572
C10	C14	1.488898
C10	C12	1.456283
C11	C26	1.488270
C11	C13	1.449931
C12	C18	1.488807
C12	C13	1.437795
C13	C22	1.487092
C14	H16	1.104141
C14	H17	1.100272
C14	H15	1.100109
C18	H20	1.103896
C18	H19	1.100305
C18	H21	1.099174
C22	H24	1.103438
C22	H23	1.098785
C22	H25	1.098132
C26	H27	1.104663
C26	H28	1.099763
C26	H29	1.099603
C30	H32	1.103184
C30	H33	1.100249
C30	H31	1.099710

Solvation input


CPCM Dielectric	-0.02814492Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
Ru	2.0700
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1135.75675669	Eh
Nuclear Repulsion	1584.87638418	Eh
Electronic Energy	-2720.63314087	Eh
One Electron Energy	-4740.55498673	Eh
Two Electron Energy	2019.92184586	Eh
Potential Energy	-2207.92536223	Eh
Kinetic Energy	1072.16860554	Eh
Virial Ratio	2.05930798

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.66192	13.03561	1.37369
y	-18.81801	15.47585	-3.34217
z	-1.33942	1.13534	-0.20408
μ [Debye]			9.19932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1135.75675669	Eh
Final Single Point Energy	-1135.75675669
CPCM Dielectric	-0.02814492	Eh
Nuclear Repulsion	1584.87638418	Eh

Report data

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