imazapyr_CONF3_gas

Title:	imazapyr_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430071
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
imazapyr_CONF3_gas
O	-2.860592	2.298532	-0.136417
O	1.120705	-2.355466	-0.876080
O	1.799651	-2.641514	1.239163
N	-0.638812	-0.405072	0.452542
N	-0.627949	1.734771	-0.202868
N	2.096361	1.768323	-0.171731
C	-2.028921	0.033614	0.434492
C	-2.817378	-0.845946	-0.566747
C	-1.967870	1.503321	-0.004928
C	-2.593789	-0.053221	1.851181
C	-4.317338	-0.567865	-0.567669
C	-2.257324	-0.747780	-1.983739
C	0.070009	0.582174	0.087113
C	1.536236	0.577092	-0.005158
C	2.277692	-0.595827	0.133296
C	3.659288	-0.481720	0.161107
C	3.415062	1.857969	-0.186112
C	4.243287	0.761884	-0.005209
C	1.679886	-1.959673	0.263485
H	-2.660185	-1.871751	-0.215036
H	-3.578295	0.406824	1.909496
H	-2.669812	-1.095640	2.160345
H	-1.942065	0.458014	2.559471
H	-4.540865	0.456544	-0.862080
H	-4.811369	-1.232215	-1.278078
H	-4.773763	-0.745094	0.405419
H	-1.194360	-0.982660	-2.023743
H	-2.408383	0.245626	-2.411338
H	-2.771254	-1.454253	-2.636820
H	-0.202074	2.611219	-0.457762
H	4.272287	-1.362906	0.298302
H	3.829192	2.847371	-0.339586
H	5.317568	0.879882	0.000414
H	0.706083	-3.216718	-0.731622

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	1.202748
O2	H34	0.966713
O2	C19	1.329641
O3	C19	1.196327
N4	C13	1.269102
N4	C7	1.457798
N5	C13	1.378301
N5	H30	1.007225
N5	C9	1.374095
N6	C17	1.321823
N6	C14	1.326845
C7	C10	1.527620
C7	C9	1.535205
C7	C8	1.548473
C8	C11	1.525520
C8	H20	1.095758
C8	C12	1.526815
C10	H23	1.089853
C10	H21	1.088253
C10	H22	1.089954
C11	H24	1.089062
C11	H25	1.090921
C11	H26	1.089327
C12	H27	1.089340
C12	H29	1.090753
C12	H28	1.092023
C13	C14	1.469136
C14	C15	1.394513
C15	C16	1.386579
C15	C19	1.494790
C16	H31	1.082164
C16	C18	1.383932
C17	C18	1.385671
C17	H32	1.083501
C18	H33	1.080757

Total SCF energy

	Value	Units
Total Energy	-894.47361594	Eh
Nuclear Repulsion	1481.73527875	Eh
Electronic Energy	-2376.20889469	Eh
One Electron Energy	-4159.89970862	Eh
Two Electron Energy	1783.69081393	Eh
Potential Energy	-1785.27758092	Eh
Kinetic Energy	890.80396498	Eh
Virial Ratio	2.00411948
Dispersion correction	-0.017250666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.65847	18.12956	1.47110
y	-3.66030	3.38316	-0.27714
z	-3.19990	2.61979	-0.58011
μ [Debye]			4.08072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.47361594	Eh
Final Single Point Energy	-894.4908666
Nuclear Repulsion	1481.73527875	Eh
Dispersion correction	-0.017250666	Eh

Report data

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