/1-H'+2-H' 1-H'

Title:	/1-H'+2-H' 1-H'
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/502941
Program:	Orca 6.1.0 - RELEASE
Author:	Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula:	C15H15FeN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

32
/1-H'+2-H' 1-H'
Fe	-1.118851	0.199811	0.344400
N	0.788387	0.074688	0.038945
C	-1.431643	0.506793	-1.790240
H	-0.557665	1.053879	-2.119407
C	-1.523120	-0.571019	2.191016
C	-0.802697	0.650343	2.317773
C	-2.770379	0.938061	-1.966296
H	-3.074202	1.957716	-2.165941
C	-1.478897	-0.899925	-1.498117
C	1.444509	-1.087965	0.226608
C	2.907903	1.151054	-0.288294
H	3.444046	2.066866	-0.503125
C	-2.845704	-1.278494	-1.506240
C	-2.760374	1.105775	1.195786
H	-3.527809	1.613852	0.635001
C	-1.538118	1.686152	1.677884
H	-1.243987	2.721932	1.598201
C	-3.630229	-0.155787	-1.799120
C	-2.749275	-0.269329	1.507084
C	3.580107	-0.046926	-0.073202
C	1.524491	1.171270	-0.231460
H	4.661390	-0.093456	-0.114107
C	2.825303	-1.185263	0.186269
H	3.295101	-2.146496	0.352499
H	-1.219615	-1.534876	2.571347
H	-3.217702	-2.271647	-1.289220
H	-3.509142	-0.980194	1.225147
H	-4.711053	-0.120718	-1.806211
H	0.960309	2.080547	-0.392860
H	0.817544	-1.947931	0.422354
H	-0.646790	-1.587879	-1.574829
H	0.188555	0.752780	2.735707

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Fe1	N2	1.935592
Fe1	C6	2.048691
Fe1	C3	2.179166
Fe1	C16	2.040386
Fe1	C14	2.059181
Fe1	C9	2.175758
Fe1	C5	2.041471
Fe1	C19	2.056747
N2	C21	1.348132
N2	C10	1.348138
C3	C7	1.417463
C3	C9	1.437506
C3	H4	1.082355
C5	H25	1.079716
C5	C19	1.436049
C5	C6	1.423658
C6	H32	1.080621
C6	C16	1.422393
C7	H8	1.082526
C7	C18	1.401354
C9	C13	1.418288
C9	H31	1.082390
C10	C23	1.384805
C10	H30	1.082101
C11	C21	1.384727
C11	H12	1.082734
C11	C20	1.390424
C13	C18	1.400617
C13	H26	1.082512
C14	H15	1.077766
C14	C16	1.436372
C14	C19	1.409943
C16	H17	1.079677
C18	H28	1.081416
C19	H27	1.078061
C20	C23	1.390275
C20	H22	1.083056
C21	H29	1.082190
C23	H24	1.082733

Total SCF energy

	Value	Units
Total Energy	-1899.32820333580048	Eh
Nuclear Repulsion	1511.61240677254523	Eh
Electronic Energy	-3410.94061450932304	Eh
One Electron Energy	-5613.03226732006260	Eh
Two Electron Energy	2202.09165281073956	Eh
Potential Energy	-3793.41559713835431	Eh
Kinetic Energy	1894.08739380255406	Eh
Virial Ratio	2.00276693121468

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.956885569	-1.002148345	1.954737224
y	-0.609098746	0.645655214	0.036556468
z	-2.471644787	2.967913486	0.496268699
μ [Debye]			5.127012988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1899.32820334	Eh
Dispersion correction	-0.057007	Eh
Final Single Point Energy	-1899.43646172	Eh
Nuclear Repulsion	1511.61240677	Eh
Zero point vibrational energy	0.25649664	Eh


Total enthalpy	-1899.16384817	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02155729	Eh
Rotational entropy	0.0154203	Eh
Translational entropy	0.02025224	Eh
Final entropy	0.05722983	Eh
Final Gibbs free energy	-1899.221078	Eh

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