imazethapyr_CONF16_gas

Title:	imazethapyr_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430035
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
imazethapyr_CONF16_gas
O	3.257873	2.593469	-0.043139
O	-0.495560	-2.456246	-1.531408
O	-0.436887	-2.809991	0.679808
N	1.348567	-0.376359	-0.352303
N	1.079550	1.825944	-0.050310
N	-1.642362	1.506795	0.040188
C	2.679600	0.208220	-0.344016
C	3.521473	-0.382256	0.808894
C	2.447928	1.709178	-0.122483
C	3.338306	0.016160	-1.709537
C	2.886834	-0.117687	2.171837
C	3.758117	-1.878138	0.630500
C	0.522364	0.572208	-0.180887
C	-0.931361	0.400348	-0.103165
C	-1.514978	-0.865230	-0.159686
C	-3.655568	0.216585	0.079505
C	-2.890809	-0.938074	-0.059125
C	-2.960513	1.419123	0.123924
C	-5.153747	0.118079	0.178534
C	-0.724920	-2.132973	-0.264007
C	-5.905210	1.438689	0.225673
H	4.484796	0.137519	0.772890
H	3.390934	-1.039677	-1.966630
H	2.768076	0.516489	-2.492797
H	4.345891	0.431162	-1.706156
H	1.919923	-0.614995	2.261162
H	3.527620	-0.507892	2.963308
H	2.749852	0.945577	2.372932
H	4.310362	-2.110883	-0.279656
H	2.812319	-2.420353	0.606957
H	4.342729	-2.266006	1.465561
H	0.552004	2.672520	0.089148
H	-3.382340	-1.904137	-0.089673
H	-3.485673	2.360283	0.233991
H	-5.514475	-0.469966	-0.670099
H	-5.401638	-0.470378	1.066850
H	-6.977961	1.256312	0.269787
H	-5.713702	2.046176	-0.659335
H	-5.641488	2.028709	1.103797
H	0.050992	-3.253465	-1.549355

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C9	1.201781
O2	C20	1.327937
O2	H40	0.966747
O3	C20	1.196705
N4	C7	1.453771
N4	C13	1.269557
N5	H32	1.007196
N5	C9	1.375246
N5	C13	1.378173
N6	C18	1.323715
N6	C14	1.322988
C7	C9	1.534804
C7	C10	1.528211
C7	C8	1.544867
C8	C11	1.526557
C8	C12	1.524955
C8	H22	1.095196
C10	H25	1.089709
C10	H24	1.090407
C10	H23	1.087961
C11	H28	1.090749
C11	H27	1.090547
C11	H26	1.090968
C12	H31	1.090660
C12	H29	1.089738
C12	H30	1.090452
C13	C14	1.465910
C14	C15	1.394809
C15	C20	1.497413
C15	C17	1.381423
C16	C18	1.389666
C16	C17	1.391874
C16	C19	1.504676
C17	H33	1.084349
C18	H34	1.083370
C19	H36	1.094000
C19	H35	1.093663
C19	C21	1.520174
C21	H39	1.090309
C21	H37	1.089037
C21	H38	1.090392

Total SCF energy

	Value	Units
Total Energy	-973.11260959	Eh
Nuclear Repulsion	1730.90453279	Eh
Electronic Energy	-2704.01714237	Eh
One Electron Energy	-4762.03125282	Eh
Two Electron Energy	2058.01411045	Eh
Potential Energy	-1942.14186497	Eh
Kinetic Energy	969.02925538	Eh
Virial Ratio	2.00421386
Dispersion correction	-0.019997100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29388	-1.71343	-2.00731
y	-2.11191	1.62902	-0.48289
z	3.55799	-4.04539	-0.48740
μ [Debye]			5.39200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-973.11260959	Eh
Final Single Point Energy	-973.13260669
Nuclear Repulsion	1730.90453279	Eh
Dispersion correction	-0.019997100	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License