Cu_2TFA_4ACN_OptFreq

Title:	Cu_2TFA_4ACN_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451446
Program:	Orca 6.0.0 - RELEASE
Author:	Ieritano, Christian
Formula:	C12H12CuF6N4O4
Calculation type:	Geometry optimization
Method:	DFT ( TPSS )

JOB |

Atomic coordinates [Å]

39
Cu_2TFA_4ACN_OptFreq
O	0.056851	2.073529	9.527175
O	2.882452	7.229239	8.120393
C	2.084483	6.953434	7.228635
O	2.237997	2.613738	9.131079
O	1.497534	5.848898	6.946242
C	1.272023	1.915784	9.605297
C	1.824101	0.677240	10.390151
C	1.652772	8.076465	6.225241
F	2.533693	-0.147254	9.572429
F	0.835939	-0.060653	10.941398
F	2.655256	1.053714	11.398276
F	0.314287	8.309854	6.292958
F	2.276210	9.249347	6.470234
F	1.934780	7.731645	4.940237
Cu	1.849110	4.243453	8.062178
C	0.483122	5.607608	10.539799
N	0.991555	5.113952	9.628923
C	4.851788	4.159357	6.962166
N	3.803014	4.209914	7.442354
C	4.084933	1.878346	3.270885
N	3.747880	1.987710	4.375610
C	0.512195	2.433395	5.766648
N	0.904996	3.117584	6.610099
C	0.019367	1.571299	4.710845
H	-0.729931	2.106083	4.121649
H	0.853334	1.281006	4.066281
H	-0.431431	0.678527	5.151897
C	-0.157116	6.225760	11.682750
H	-0.778867	5.485545	12.193482
H	0.607405	6.598616	12.369503
H	-0.780703	7.057181	11.343547
C	6.165328	4.095994	6.352898
H	6.852494	3.568389	7.019749
H	6.092954	3.559037	5.402929
H	6.534033	5.109692	6.175428
C	4.504698	1.742754	1.884233
H	4.981152	2.668655	1.551154
H	5.216695	0.918103	1.793800
H	3.634579	1.538365	1.254971

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

MOLECULAR INFO


Multiplicity	2
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.227856
O2	C3	1.228029
C3	O5	1.282285
C3	C8	1.566644
O4	Cu15	1.987399
O4	C6	1.282626
O5	Cu15	1.986548
C6	C7	1.566773
C7	F10	1.350860
C7	F11	1.359731
C7	F9	1.360875
C8	F12	1.360367
C8	F13	1.350685
C8	F14	1.360024
Cu15	N19	2.050134
Cu15	N23	2.065785
Cu15	N17	1.986922
C16	C28	1.448569
C16	N17	1.154078
C18	N19	1.154584
C18	C32	1.449348
C20	N21	1.160165
C20	C36	1.455126
C22	N23	1.154910
C22	C24	1.449417
C24	H26	1.093267
C24	H25	1.092975
C24	H27	1.093063
C28	H30	1.093226
C28	H31	1.093243
C28	H29	1.093316
C32	H34	1.093619
C32	H35	1.093171
C32	H33	1.093277
C36	H37	1.093272
C36	H39	1.093093
C36	H38	1.093237

Solvation input


CPCM Dielectric	-0.06159898699064Eh
Parameters:
Epsilon	36.7630
Refrac	1.3442
Epsilon function type	CPCM
Radii (Å):
O	1.8240
C	2.0400
F	1.7640
Cu	1.6800
N	1.8600
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-3224.96450839754243	Eh
Nuclear Repulsion	3279.57142003072522	Eh
Electronic Energy	-6504.47432944127740	Eh
One Electron Energy	-11007.48926523036789	Eh
Two Electron Energy	4503.01493578909049	Eh
Potential Energy	-6441.35751896841248	Eh
Kinetic Energy	3216.39301057087050	Eh
Virial Ratio	2.00266494106861

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results


Total Energy	-3224.9645084	Eh
Dispersion correction	-0.04906465	Eh
Final Single Point Energy	-3225.03320885	Eh
CPCM Dielectric	-0.06159899	Eh
Nuclear Repulsion	3279.57142003	Eh
<S^2>	0.752	(expected value: 0.75)

Report data

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