imazamox_CONF5_gas

Title:	imazamox_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430131
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
imazamox_CONF5_gas
O	3.727026	2.258532	0.527088
O	-5.520200	-0.280503	0.066296
O	-0.502605	-2.318068	-1.820648
O	-0.429664	-2.598477	0.400191
N	1.585073	-0.368129	-0.524871
N	1.503479	1.732599	0.242186
N	-1.221130	1.755004	-0.039064
C	2.963958	0.047949	-0.301441
C	3.604898	-0.909816	0.732863
C	2.855834	1.488401	0.220080
C	3.707615	0.046180	-1.635708
C	5.093420	-0.659144	0.951471
C	2.859764	-0.899281	2.064572
C	0.841883	0.605840	-0.193693
C	-0.623430	0.589978	-0.241333
C	-1.329187	-0.588072	-0.479510
C	-2.709493	-0.511315	-0.541903
C	-3.344177	0.708728	-0.349147
C	-2.540587	1.808902	-0.083917
C	-0.671870	-1.930723	-0.562773
C	-4.844053	0.831593	-0.435848
C	-5.464951	-0.389100	1.466020
H	3.486114	-1.906727	0.294526
H	3.810374	-0.974341	-2.004772
H	3.161508	0.620341	-2.384291
H	4.698226	0.485321	-1.533570
H	5.674131	-0.772137	0.036482
H	5.285388	0.336177	1.349799
H	5.482742	-1.383892	1.667838
H	3.285056	-1.647785	2.733953
H	1.803775	-1.139419	1.945755
H	2.946881	0.065042	2.569954
H	1.053199	2.591993	0.512341
H	-3.299005	-1.402092	-0.722272
H	-2.986172	2.780853	0.104211
H	-5.161567	1.759962	0.062970
H	-5.137094	0.923247	-1.485442
H	-0.064875	-3.180519	-1.819675
H	-4.444111	-0.519975	1.841998
H	-6.047942	-1.263668	1.749114
H	-5.897578	0.489746	1.959610

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	C10	1.202635
O2	C21	1.395020
O2	C22	1.405017
O3	C20	1.327003
O3	H38	0.967176
O4	C20	1.196603
N5	C14	1.269104
N5	C8	1.457520
N6	C14	1.377420
N6	H33	1.007122
N6	C10	1.374404
N7	C19	1.321319
N7	C15	1.324932
C8	C11	1.527513
C8	C10	1.535766
C8	C9	1.548516
C9	C12	1.525229
C9	H23	1.095482
C9	C13	1.526036
C11	H25	1.090078
C11	H26	1.088387
C11	H24	1.090060
C12	H29	1.090877
C12	H27	1.089586
C12	H28	1.089119
C13	H30	1.090506
C13	H31	1.089448
C13	H32	1.092208
C14	C15	1.466173
C15	C16	1.393780
C16	C20	1.497234
C16	C17	1.383846
C17	H34	1.083301
C17	C18	1.388699
C18	C19	1.387979
C18	C21	1.507395
C19	H35	1.085646
C21	H37	1.093582
C21	H36	1.100683
C22	H39	1.095720
C22	H40	1.088526
C22	H41	1.096890

Total SCF energy

	Value	Units
Total Energy	-1048.32279091	Eh
Nuclear Repulsion	1864.97616429	Eh
Electronic Energy	-2913.29895519	Eh
One Electron Energy	-5133.05288986	Eh
Two Electron Energy	2219.75393467	Eh
Potential Energy	-2092.32216490	Eh
Kinetic Energy	1043.99937399	Eh
Virial Ratio	2.00414121
Dispersion correction	-0.020884671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.43559	-9.06285	-1.62725
y	-3.63831	3.51807	-0.12024
z	6.64341	-7.04228	-0.39887
μ [Debye]			4.26955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32279091	Eh
Final Single Point Energy	-1048.34367558
Nuclear Repulsion	1864.97616429	Eh
Dispersion correction	-0.020884671	Eh

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