imazapyr_CONF6_gas

Title:	imazapyr_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430069
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_CONF6_gas
O	-2.901053	2.421484	0.109089
O	1.021270	-2.193471	-1.194681
O	1.680678	-2.675502	0.890391
N	-0.708204	-0.356362	0.336804
N	-0.667528	1.855482	-0.014516
N	2.052375	1.840261	-0.052259
C	-2.087525	0.103518	0.400369
C	-2.943280	-0.574607	-0.691771
C	-2.010727	1.615367	0.147717
C	-2.638745	-0.129138	1.806699
C	-2.389745	-0.316492	-2.090984
C	-3.089798	-2.073283	-0.453893
C	0.012256	0.661984	0.102574
C	1.475933	0.645892	-0.013114
C	2.198523	-0.546662	-0.025317
C	3.582259	-0.456551	-0.019592
C	3.371608	1.911560	-0.085822
C	4.183924	0.789429	-0.055282
C	1.578088	-1.907787	-0.021341
H	-3.932944	-0.110285	-0.625756
H	-3.684482	0.172737	1.860481
H	-2.555522	-1.178336	2.081846
H	-2.081641	0.447596	2.545332
H	-1.400299	-0.758147	-2.215935
H	-3.045778	-0.761176	-2.840173
H	-2.320706	0.746626	-2.325132
H	-3.655494	-2.528933	-1.267549
H	-3.618974	-2.302129	0.470329
H	-2.114387	-2.558944	-0.410844
H	-0.228791	2.749751	-0.163303
H	4.183475	-1.356123	0.000896
H	3.799729	2.905853	-0.129993
H	5.259944	0.889972	-0.061864
H	0.602082	-3.062224	-1.130990

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	1.201664
O2	C19	1.329808
O2	H34	0.966699
O3	C19	1.196314
N4	C13	1.269234
N4	C7	1.455354
N5	C13	1.378497
N5	H30	1.007147
N5	C9	1.374103
N6	C17	1.321585
N6	C14	1.326776
C7	C10	1.528312
C7	C9	1.534737
C7	C8	1.544325
C8	C11	1.526703
C8	C12	1.524494
C8	H20	1.095166
C10	H23	1.090214
C10	H21	1.089765
C10	H22	1.087864
C11	H26	1.090785
C11	H24	1.090722
C11	H25	1.090600
C12	H28	1.089304
C12	H29	1.090480
C12	H27	1.090718
C13	C14	1.468330
C14	C15	1.394443
C15	C16	1.386679
C15	C19	1.495867
C16	H31	1.082178
C16	C18	1.384103
C17	H32	1.083447
C17	C18	1.385629
C18	H33	1.080727

Total SCF energy

	Value	Units
Total Energy	-894.47428682	Eh
Nuclear Repulsion	1488.37596738	Eh
Electronic Energy	-2382.85025420	Eh
One Electron Energy	-4173.11386158	Eh
Two Electron Energy	1790.26360738	Eh
Potential Energy	-1785.28535661	Eh
Kinetic Energy	890.81106979	Eh
Virial Ratio	2.00411223
Dispersion correction	-0.017506293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.21957	15.70846	1.48889
y	-6.17381	5.93456	-0.23926
z	-3.11002	2.49113	-0.61889
μ [Debye]			4.14325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-894.47428682	Eh
Final Single Point Energy	-894.49179312
Nuclear Repulsion	1488.37596738	Eh
Dispersion correction	-0.017506293	Eh

Report data

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