PROQUINAZID_5

Title:	PROQUINAZID_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285819
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H18IN2O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
PROQUINAZID_5
I	4.655353	-0.087306	0.053920
O	-3.599400	-0.508697	-0.197001
O	-0.379466	2.578349	-0.499775
N	-1.938475	0.989377	-0.371852
N	-1.468298	-1.299401	-0.013375
C	-2.977391	2.036270	-0.544191
C	-3.455189	2.583044	0.793209
C	-2.306162	-0.343116	-0.183024
C	-0.643557	1.304245	-0.347458
C	0.338112	0.303717	-0.169125
C	-0.138541	-1.010399	-0.006989
C	-4.118935	-1.855665	-0.013012
C	-4.533887	3.638713	0.591292
C	1.724595	0.575192	-0.150117
C	-5.624445	-1.770121	-0.064893
C	0.794281	-2.047174	0.171382
C	2.610535	-0.449982	0.023674
C	2.132437	-1.771451	0.184965
C	-6.252471	-3.146054	0.122318
H	-3.791264	1.575587	-1.095679
H	-2.543986	2.818274	-1.161303
H	-3.842240	1.760489	1.397811
H	-2.606925	3.010260	1.332919
H	-3.755534	-2.226842	0.945588
H	-3.709998	-2.484167	-0.804469
H	-5.402093	3.224612	0.076792
H	-4.871827	4.028277	1.549840
H	-4.163497	4.479787	0.003534
H	2.106224	1.582197	-0.272550
H	-5.971057	-1.086904	0.713232
H	-5.925966	-1.344771	-1.024226
H	0.425467	-3.055773	0.295784
H	2.842006	-2.576751	0.322049
H	-5.982642	-3.580308	1.086089
H	-7.338113	-3.078697	0.083189
H	-5.936033	-3.838689	-0.658927
H	0.566353	2.751444	-0.488416

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
I1	C17	2.076952
O2	C12	1.455366
O2	C8	1.303870
O3	C9	1.310071
O3	H37	0.961595
N4	C6	1.484935
N4	C8	1.395130
N4	C9	1.332873
N5	C11	1.360815
N5	C8	1.282684
C6	C7	1.521805
C6	H21	1.086369
C6	H20	1.085706
C7	C13	1.522760
C7	H23	1.092407
C7	H22	1.091764
C9	C10	1.412987
C10	C14	1.412938
C10	C11	1.407262
C11	C16	1.406014
C12	C15	1.508831
C12	H24	1.090297
C12	H25	1.090252
C13	H28	1.090896
C13	H26	1.090858
C13	H27	1.088475
C14	C17	1.366043
C14	H29	1.083831
C15	C19	1.524026
C15	H30	1.091972
C15	H31	1.091860
C16	C18	1.366334
C16	H32	1.081097
C17	C18	1.414522
C18	H33	1.082030
C19	H34	1.090981
C19	H36	1.090972
C19	H35	1.088433

Total SCF energy

	Value	Units
Total Energy	-1101.93762667	Eh
Nuclear Repulsion	1625.58539806	Eh
Electronic Energy	-2727.52302473	Eh
One Electron Energy	-4819.20562481	Eh
Two Electron Energy	2091.68260007	Eh
Potential Energy	-2015.44580887	Eh
Kinetic Energy	913.50818220	Eh
Virial Ratio	2.20627012
Dispersion correction	-0.015916717	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-371.76277	368.78210	-2.98067
y	7.63502	-6.76659	0.86843
z	-2.13505	1.91644	-0.21860
μ [Debye]			7.91081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.93762667	Eh
Final Single Point Energy	-1101.95618974
Nuclear Repulsion	1625.58539806	Eh
Zero point vibrational energy	0.30841231	Eh
Dispersion correction	-0.015916717	Eh


Total enthalpy	-1101.62774262	Eh
Final Gibbs free energy	-1101.69440252	Eh

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