/high-field_ESIneg EDTA_C1

Title:	/high-field_ESIneg EDTA_C1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495191
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_C1
O	3.765505	1.540711	0.193807
O	-0.532699	2.443195	-0.030706
O	-2.778928	1.765963	1.064786
O	-0.023077	-2.234370	1.472097
O	4.586989	-0.461926	0.659490
O	1.568114	2.374149	-0.745215
O	-4.712604	0.814933	0.561036
O	-0.426213	-3.513799	-0.392018
N	1.363355	-0.539525	0.033104
N	-1.702360	-0.332553	-0.550120
C	0.390754	-1.295009	-0.749617
C	-0.657596	-0.503340	-1.531468
C	2.619200	-0.386988	-0.701221
C	0.864099	0.645779	0.749043
C	-2.870274	0.411612	-0.922422
C	-1.905999	-1.617865	0.079173
C	3.748087	0.227480	0.130358
C	0.599064	1.923905	-0.079862
C	-3.548813	1.016302	0.307065
C	-0.485033	-2.211842	0.164939
H	0.956614	-1.951898	-1.406557
H	-0.295268	0.459737	-1.892317
H	-0.986944	-1.095173	-2.404347
H	2.491198	0.211441	-1.612302
H	2.959425	-1.383462	-0.977566
H	1.606889	0.906671	1.506677
H	-0.047308	0.364233	1.267461
H	-3.619700	-0.185796	-1.460981
H	-2.554572	1.239641	-1.561929
H	-2.542063	-2.279382	-0.532060
H	-2.355568	-1.509472	1.067352
H	2.918663	1.925515	-0.234957
H	-0.818691	-4.106010	0.251086
H	-1.866172	1.921834	0.663933
H	0.866533	-1.843982	1.430555

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	1.024233
O1	C17	1.314878
O2	C18	1.246181
O3	C19	1.314860
O3	H34	1.009011
O4	H35	0.972386
O4	C20	1.386569
O5	C17	1.207898
O6	C18	1.258758
O7	C19	1.208081
O8	H33	0.958298
O8	C20	1.417305
N9	C13	1.462753
N9	C11	1.459233
N9	C14	1.471996
N10	C15	1.434020
N10	C16	1.445512
N10	C12	1.443518
C11	H21	1.087783
C11	C12	1.528747
C11	C20	1.563329
C12	H22	1.090418
C12	H23	1.104832
C13	H24	1.097529
C13	H25	1.088614
C13	C17	1.530843
C14	H26	1.092617
C14	H27	1.085674
C14	C18	1.546264
C15	C19	1.528955
C15	H29	1.092826
C15	H28	1.099355
C16	H31	1.091036
C16	C20	1.542501
C16	H30	1.102628

Total SCF energy

	Value	Units
Total Energy	-1101.66943245509106	Eh
Nuclear Repulsion	1804.81685520541441	Eh
Electronic Energy	-2906.48628935962461	Eh
One Electron Energy	-5116.38479529073993	Eh
Two Electron Energy	2209.89850593111532	Eh
Potential Energy	-2198.96673524356447	Eh
Kinetic Energy	1097.29730278847342	Eh
Virial Ratio	2.00398445312452

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.069990867	2.547676369	-0.522314498
y	-6.962445869	4.678932859	-2.283513011
z	-5.525723515	4.262809330	-1.262914185
μ [Debye]			6.764333558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.66943246	Eh
Dispersion correction	-0.02234605	Eh
Final Single Point Energy	-1101.69584033	Eh
Nuclear Repulsion	1804.81685521	Eh
Zero point vibrational energy	0.27659795	Eh


Total enthalpy	-1101.40008766	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02693218	Eh
Rotational entropy	0.01604118	Eh
Translational entropy	0.02038518	Eh
Final entropy	0.06335855	Eh
Final Gibbs free energy	-1101.46344621	Eh

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