PROQUINAZID_1

Title:	PROQUINAZID_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285823
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_1
I	-4.646658	-0.079069	0.055978
O	3.608207	-0.524563	-0.179067
O	0.249209	2.531780	-0.443731
N	1.944160	0.976080	-0.356357
N	1.474825	-1.317242	-0.014855
C	2.985872	2.009566	-0.540707
C	3.404831	2.658349	0.772626
C	2.311348	-0.363628	-0.173235
C	0.644109	1.290939	-0.320557
C	-0.331915	0.287121	-0.155690
C	0.140330	-1.029650	-0.010814
C	4.125457	-1.874345	-0.006314
C	4.475305	3.716614	0.543026
C	-1.713282	0.577529	-0.135306
C	5.631222	-1.792652	-0.056503
C	-0.794699	-2.062536	0.151245
C	-2.602291	-0.448702	0.022553
C	-2.132656	-1.774258	0.165421
C	6.254992	-3.172205	0.118560
H	2.617226	2.737617	-1.268167
H	3.830037	1.519815	-1.015281
H	2.537307	3.100538	1.271925
H	3.778817	1.878080	1.437870
H	3.715372	-2.495065	-0.803225
H	3.760064	-2.252902	0.948592
H	4.118336	4.515969	-0.108652
H	4.773108	4.169435	1.486686
H	5.366120	3.283988	0.086269
H	-2.047679	1.599090	-0.246412
H	5.935011	-1.360215	-1.012083
H	5.980024	-1.117983	0.728188
H	-0.435157	-3.075812	0.263466
H	-2.847690	-2.576920	0.289988
H	5.936619	-3.856609	-0.669059
H	7.340865	-3.107974	0.080569
H	5.983152	-3.614274	1.078152
H	0.968980	3.166067	-0.511101

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	2.077783
O2	C12	1.455782
O2	C8	1.306820
O3	C9	1.307977
O3	H37	0.961732
N4	C6	1.478933
N4	C8	1.401135
N4	C9	1.338115
N5	C11	1.365138
N5	C8	1.278372
C6	C7	1.523578
C6	H20	1.093232
C6	H21	1.085215
C7	C13	1.522680
C7	H22	1.094271
C7	H23	1.091437
C9	C10	1.409771
C10	C14	1.411711
C10	C11	1.406375
C11	C16	1.402639
C12	C15	1.508814
C12	H25	1.090258
C12	H24	1.090197
C13	H26	1.091366
C13	H28	1.090570
C13	H27	1.088222
C14	C17	1.366897
C14	H29	1.080626
C15	C19	1.524107
C15	H31	1.092054
C15	H30	1.091981
C16	C18	1.368734
C16	H32	1.081014
C17	C18	1.413530
C18	H33	1.082154
C19	H36	1.090935
C19	H34	1.090923
C19	H35	1.088434

Total SCF energy

	Value	Units
Total Energy	-1101.93417616	Eh
Nuclear Repulsion	1624.76766677	Eh
Electronic Energy	-2726.70184293	Eh
One Electron Energy	-4817.58809784	Eh
Two Electron Energy	2090.88625491	Eh
Potential Energy	-2015.43780796	Eh
Kinetic Energy	913.50363180	Eh
Virial Ratio	2.20627235
Dispersion correction	-0.015942192	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	372.47148	-368.31467	4.15681
y	7.53722	-6.30676	1.23046
z	-2.38582	2.14840	-0.23742
μ [Debye]			11.03546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.93417616	Eh
Final Single Point Energy	-1101.9528011
Nuclear Repulsion	1624.76766677	Eh
Zero point vibrational energy	0.30825943	Eh
Dispersion correction	-0.015942192	Eh


Total enthalpy	-1101.62451096	Eh
Final Gibbs free energy	-1101.69115429	Eh

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