/high-field_ESIneg EDTA_C12

Title:	/high-field_ESIneg EDTA_C12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495193
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_C12
O	2.912205	1.009715	-1.151174
O	-0.588269	2.951735	1.158157
O	-2.276087	2.122616	-0.656252
O	-0.041528	-2.558254	1.574539
O	4.310476	-0.634033	-0.662459
O	1.232669	2.501634	-0.046435
O	-3.461748	0.873005	0.783352
O	-0.091677	-3.340438	-0.582452
N	1.096880	-0.278549	0.785212
N	-1.732379	-0.934971	-1.114434
C	0.535236	-1.074351	-0.291657
C	-0.389043	-0.361932	-1.296018
C	2.541119	-0.254436	0.891077
C	0.321641	0.787746	1.388686
C	-2.865555	-0.062063	-1.352282
C	-1.774875	-1.729834	0.096690
C	3.336850	0.032281	-0.393096
C	0.329055	2.202806	0.766464
C	-2.942195	1.035017	-0.295865
C	-0.345245	-2.238913	0.254143
H	1.367987	-1.541729	-0.814939
H	-0.363771	0.716841	-1.144967
H	-0.051201	-0.545504	-2.318138
H	2.927937	-1.211686	1.251545
H	2.819427	0.508185	1.621811
H	0.654591	0.921398	2.422695
H	-0.721469	0.480150	1.469248
H	-3.780187	-0.655207	-1.306416
H	-2.773359	0.379480	-2.345380
H	-2.496855	-2.548665	-0.001301
H	-2.048719	-1.161237	0.993472
H	2.184155	1.565329	-0.687270
H	-0.715825	-4.029747	-0.354761
H	-1.896296	2.597620	0.132919
H	0.541448	-1.837999	1.862952

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	C17	1.307816
O1	H32	1.026631
O2	C18	1.247318
O3	H34	0.996324
O3	C19	1.325311
O4	H35	0.970469
O4	C20	1.392002
O5	C17	1.210156
O6	C18	1.251647
O7	C19	1.208674
O8	H33	0.957367
O8	C20	1.406252
N9	C13	1.448315
N9	C11	1.452030
N9	C14	1.449883
N10	C15	1.450044
N10	C12	1.471699
N10	C16	1.449288
C11	H21	1.088917
C11	C12	1.539667
C11	C20	1.558637
C12	H22	1.089590
C12	H23	1.092046
C13	H25	1.092254
C13	C17	1.537691
C13	H24	1.093569
C14	C18	1.545836
C14	H26	1.094483
C14	H27	1.090497
C15	C19	1.524951
C15	H29	1.090736
C15	H28	1.091089
C16	H30	1.096057
C16	C20	1.525711
C16	H31	1.096591

Total SCF energy

	Value	Units
Total Energy	-1101.65710157964963	Eh
Nuclear Repulsion	1836.33211629031462	Eh
Electronic Energy	-2937.98921709782326	Eh
One Electron Energy	-5180.26822632972653	Eh
Two Electron Energy	2242.27900923190327	Eh
Potential Energy	-2198.95343520424558	Eh
Kinetic Energy	1097.29633362459572	Eh
Virial Ratio	2.00397410236545

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.232425325	2.702730549	-1.529694776
y	-6.099531589	4.120437778	-1.979093812
z	0.734225382	-0.619209166	0.115016216
μ [Debye]			6.364657702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.65710158	Eh
Dispersion correction	-0.02361305	Eh
Final Single Point Energy	-1101.68569355	Eh
Nuclear Repulsion	1836.33211629	Eh
Zero point vibrational energy	0.27545773	Eh


Total enthalpy	-1101.3906868	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02769438	Eh
Rotational entropy	0.01593773	Eh
Translational entropy	0.02038518	Eh
Final entropy	0.06401729	Eh
Final Gibbs free energy	-1101.45470409	Eh

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