Diatrizoic_acid_1

Title:	Diatrizoic_acid_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/286027
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C11H10I3N2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
Diatrizoic_acid_1
C	1.218877	0.512675	-0.301669
C	0.002285	1.201542	-0.418061
C	-1.227958	0.529693	-0.340931
C	-1.238180	-0.865119	-0.282571
C	-0.020353	-1.584887	-0.296415
C	1.199490	-0.879585	-0.229446
I	3.075028	-1.799469	-0.051186
I	-3.096004	-1.766165	0.042386
I	0.030830	3.251869	-0.719202
N	2.445022	1.198403	-0.290890
H	2.837827	1.491530	-1.173606
N	-2.429628	1.251075	-0.345854
H	-2.989065	1.255182	-1.185461
C	-0.045966	-3.036757	-0.451225
O	0.715068	-3.877022	0.138814
O	-0.890964	-3.541641	-1.268989
H	-0.867846	-4.511257	-1.272328
C	3.017988	1.832067	0.813592
O	3.988920	2.520983	0.659548
C	-3.047221	1.854460	0.748035
O	-4.112506	2.389289	0.600808
C	2.366252	1.574404	2.146323
H	2.273696	0.505982	2.346983
H	2.973604	2.035869	2.918076
H	1.366333	2.011318	2.173758
C	-2.317860	1.776659	2.063419
H	-2.041656	0.749612	2.307213
H	-1.408217	2.378481	2.033369
H	-2.970637	2.168766	2.836544
H	1.446939	-3.454495	0.637829

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N10	1.404909
C1	C2	1.402919
C1	C6	1.394267
C2	I9	2.072521
C2	C3	1.403862
C3	N12	1.401580
C3	C4	1.396070
C4	I8	2.090213
C4	C5	1.414694
C5	C14	1.460325
C5	C6	1.410657
C6	I7	2.096570
N10	C18	1.396317
N10	H11	1.009657
N12	C20	1.393588
N12	H13	1.008923
C14	O16	1.279714
C14	O15	1.278031
O15	H30	0.981417
O16	H17	0.969897
C18	C22	1.505763
C18	O19	1.200435
C20	C26	1.506073
C20	O21	1.201062
C22	H25	1.091551
C22	H23	1.091035
C22	H24	1.085094
C26	H27	1.091123
C26	H28	1.091120
C26	H29	1.085167

Total SCF energy

	Value	Units
Total Energy	-1728.76594360	Eh
Nuclear Repulsion	2470.53183873	Eh
Electronic Energy	-4199.29778232	Eh
One Electron Energy	-7587.16093252	Eh
Two Electron Energy	3387.86315019	Eh
Potential Energy	-2900.86255367	Eh
Kinetic Energy	1172.09661007	Eh
Virial Ratio	2.47493468
Dispersion correction	-0.021136544	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.42740	1.89769	0.47029
y	25.06794	-29.33042	-4.26248
z	48.12590	-48.38545	-0.25954
μ [Debye]			10.92006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.7659436	Eh
Final Single Point Energy	-1728.79077818
Nuclear Repulsion	2470.53183873	Eh
Zero point vibrational energy	0.20445441	Eh
Dispersion correction	-0.021136544	Eh


Total enthalpy	-1728.56315195	Eh
Final Gibbs free energy	-1728.63802216	Eh

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