PROQUINAZID_4

Title:	PROQUINAZID_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285820
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_4
I	4.553028	-0.033754	0.187680
O	-3.687274	0.590623	-0.805053
O	-0.580729	-2.208284	1.157642
N	-2.130094	-0.845397	0.196343
N	-1.483134	1.109722	-0.974314
C	-3.181591	-1.843438	0.460987
C	-3.334150	-2.833645	-0.684527
C	-2.299943	0.276885	-0.516606
C	-0.783304	-1.203967	0.535402
C	0.234291	-0.271973	0.034102
C	-0.134472	0.839661	-0.727031
C	-4.471754	1.308990	0.302649
C	-4.386018	-3.886827	-0.365780
C	1.578814	-0.528191	0.298019
C	-4.257651	2.794744	0.226543
C	0.842344	1.695347	-1.226172
C	2.542395	0.326394	-0.197674
C	2.169943	1.437457	-0.962711
C	-5.051992	3.477026	1.340251
H	-4.120751	-1.331506	0.665208
H	-2.877307	-2.353236	1.372179
H	-3.601805	-2.296931	-1.599603
H	-2.368284	-3.309164	-0.864061
H	-4.090507	0.856540	1.214756
H	-5.494462	0.990860	0.116334
H	-5.365105	-3.436912	-0.190319
H	-4.489069	-4.589741	-1.190456
H	-4.113607	-4.456859	0.523099
H	1.836701	-1.398026	0.886755
H	-3.194772	3.020861	0.322260
H	-4.592493	3.166224	-0.746301
H	0.546591	2.553158	-1.814606
H	2.929894	2.102044	-1.351117
H	-4.717564	3.150053	2.325013
H	-4.911657	4.554116	1.283268
H	-6.120001	3.275507	1.254762
H	-3.643095	1.168512	-1.588140

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	2.078665
O2	C12	1.535729
O2	C8	1.451317
O2	H37	0.974234
O3	C9	1.198696
N4	C6	1.473692
N4	C9	1.434356
N4	C8	1.340396
N5	C11	1.397487
N5	C8	1.253113
C6	C7	1.521837
C6	H20	1.088945
C6	H21	1.087545
C7	C13	1.522241
C7	H22	1.094105
C7	H23	1.091443
C9	C10	1.468133
C10	C11	1.396796
C10	C14	1.393930
C11	C16	1.391226
C12	C15	1.503029
C12	H24	1.087198
C12	H25	1.087130
C13	H26	1.091706
C13	H28	1.090527
C13	H27	1.088484
C14	C17	1.380042
C14	H29	1.081540
C15	C19	1.528670
C15	H31	1.093866
C15	H30	1.090872
C16	C18	1.377838
C16	H32	1.081464
C17	C18	1.399451
C18	H33	1.081693
C19	H36	1.090212
C19	H34	1.090188
C19	H35	1.087687

Total SCF energy

	Value	Units
Total Energy	-1101.87299527	Eh
Nuclear Repulsion	1634.89252254	Eh
Electronic Energy	-2736.76551780	Eh
One Electron Energy	-4838.15821944	Eh
Two Electron Energy	2101.39270163	Eh
Potential Energy	-2015.32174145	Eh
Kinetic Energy	913.44874618	Eh
Virial Ratio	2.20627786
Dispersion correction	-0.016964141	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-362.31995	355.55228	-6.76767
y	3.13881	-1.25056	1.88825
z	-12.82920	12.09047	-0.73873
μ [Debye]			17.95752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.87299527	Eh
Final Single Point Energy	-1101.89289912
Nuclear Repulsion	1634.89252254	Eh
Zero point vibrational energy	0.30736952	Eh
Dispersion correction	-0.016964141	Eh


Total enthalpy	-1101.56530473	Eh
Final Gibbs free energy	-1101.63252818	Eh

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