/high-field_ESIneg EDTA_C3

Title:	/high-field_ESIneg EDTA_C3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495192
Program:	Orca 6.0.1 - RELEASE
Author:	Haack, Alexander: Ieritano, Christian
Formula:	C10H15N2O8
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

35
/high-field_ESIneg EDTA_C3
O	2.797176	1.594836	-0.951464
O	-0.640622	1.066212	1.945960
O	-2.972228	1.593700	0.706651
O	-0.663249	-1.661174	1.826038
O	4.305622	0.257702	-1.834407
O	0.772093	2.054391	0.527007
O	-4.390822	1.561387	-0.980668
O	-0.534847	-3.379071	0.407141
N	1.745485	-0.813796	0.542418
N	-1.308173	-0.144776	-0.721030
C	0.667575	-1.336220	-0.281389
C	-0.003393	-0.377893	-1.296039
C	3.022268	-0.731078	-0.109685
C	1.521874	0.099114	1.656512
C	-2.211618	0.705907	-1.428872
C	-1.769350	-1.448813	-0.316131
C	3.399702	0.432691	-1.051492
C	0.465213	1.178606	1.363270
C	-3.294324	1.315184	-0.540278
C	-0.567919	-1.977240	0.475108
H	1.111584	-2.162781	-0.836966
H	0.533458	0.556219	-1.435814
H	-0.080552	-0.881034	-2.277549
H	3.184667	-1.630458	-0.705691
H	3.811777	-0.728699	0.649568
H	2.463553	0.612962	1.854977
H	1.243012	-0.447506	2.556238
H	-2.723520	0.220157	-2.272350
H	-1.640999	1.548918	-1.829059
H	-1.976912	-2.110537	-1.175608
H	-2.654178	-1.401113	0.318370
H	2.025494	1.690522	-0.294140
H	-0.067725	-3.662502	1.194860
H	-2.037984	1.386084	0.971540
H	-0.781995	-0.693811	1.947593

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H32	1.018196
O1	C17	1.312869
O2	C18	1.255002
O3	C19	1.317630
O3	H34	0.993017
O4	C20	1.390682
O4	H35	0.982175
O5	C17	1.210069
O6	C18	1.249204
O7	C19	1.207008
O8	H33	0.958664
O8	C20	1.403867
N9	C14	1.457605
N9	C13	1.436056
N9	C11	1.453779
N10	C15	1.428606
N10	C16	1.441229
N10	C12	1.444794
C11	H21	1.090419
C11	C12	1.548581
C11	C20	1.584184
C12	H22	1.086421
C12	H23	1.105652
C13	H25	1.095352
C13	H24	1.091092
C13	C17	1.543961
C14	H26	1.090957
C14	C18	1.538774
C14	H27	1.089066
C15	C19	1.527439
C15	H29	1.093811
C15	H28	1.099751
C16	H31	1.089857
C16	H30	1.104383
C16	C20	1.532557

Total SCF energy

	Value	Units
Total Energy	-1101.66404383932263	Eh
Nuclear Repulsion	1839.54135157118571	Eh
Electronic Energy	-2941.20539777333443	Eh
One Electron Energy	-5186.26256532105162	Eh
Two Electron Energy	2245.05716754771720	Eh
Potential Energy	-2198.96209148364142	Eh
Kinetic Energy	1097.29804764431901	Eh
Virial Ratio	2.00397886080667

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.141106395	-1.419137719	0.721968677
y	-7.309437154	5.276843259	-2.032593896
z	-1.429453155	1.775608197	0.346155042
μ [Debye]			5.552825214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.66404384	Eh
Dispersion correction	-0.02309907	Eh
Final Single Point Energy	-1101.69220489	Eh
Nuclear Repulsion	1839.54135157	Eh
Zero point vibrational energy	0.27615247	Eh


Total enthalpy	-1101.39697481	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02670852	Eh
Rotational entropy	0.01597005	Eh
Translational entropy	0.02038518	Eh
Final entropy	0.06306375	Eh
Final Gibbs free energy	-1101.46003856	Eh

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