imazamox_CONF24_water

Title:	imazamox_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430101
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_CONF24_water
O	3.799663	2.398968	0.103227
O	-5.464667	-0.265510	0.185933
O	-0.364832	-2.498607	0.479192
O	-0.477738	-2.375039	-1.755271
N	1.646130	-0.367376	-0.409788
N	1.569723	1.837761	-0.030955
N	-1.165717	1.797110	-0.092946
C	3.022602	0.085280	-0.274817
C	3.706086	-0.584373	0.942374
C	2.906735	1.588124	-0.038226
C	3.789747	-0.149145	-1.573324
C	3.006826	-0.251050	2.257014
C	3.818771	-2.094917	0.780854
C	0.899165	0.649054	-0.244961
C	-0.565678	0.626148	-0.265559
C	-1.276139	-0.557532	-0.447245
C	-2.660571	-0.492750	-0.463463
C	-3.293567	0.727918	-0.281863
C	-2.487345	1.842595	-0.091483
C	-0.633577	-1.890537	-0.663091
C	-4.792634	0.860383	-0.318281
C	-5.369520	-0.386078	1.590519
H	4.717645	-0.166720	0.978567
H	4.831150	0.151885	-1.459676
H	3.766388	-1.200253	-1.853992
H	3.356960	0.423924	-2.394133
H	3.540759	-0.714793	3.087300
H	2.976204	0.820018	2.463732
H	1.983504	-0.629872	2.277491
H	2.836356	-2.566206	0.724146
H	4.335691	-2.519571	1.642524
H	4.383945	-2.382909	-0.105119
H	1.126688	2.736871	0.096289
H	-3.241794	-1.395428	-0.607638
H	-2.934543	2.817209	0.069833
H	-5.089416	1.774511	0.212020
H	-5.112524	0.977903	-1.356911
H	0.026855	-3.372276	0.314867
H	-5.779540	0.493050	2.099033
H	-4.339520	-0.528193	1.933052
H	-5.949242	-1.259232	1.886810

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	1.214412
O2	C21	1.404811
O2	C22	1.412958
O3	H38	0.971452
O3	C20	1.321659
O4	C20	1.204942
N5	C14	1.272106
N5	C8	1.455263
N6	C14	1.381474
N6	C10	1.360137
N6	H33	1.010381
N7	C19	1.322411
N7	C15	1.327025
C8	C10	1.525759
C8	C11	1.526298
C8	C9	1.548270
C9	H23	1.094987
C9	C12	1.525892
C9	C13	1.523329
C11	H24	1.089979
C11	H26	1.090615
C11	H25	1.088186
C12	H27	1.090650
C12	H29	1.091381
C12	H28	1.091264
C13	H32	1.089637
C13	H30	1.091086
C13	H31	1.090877
C14	C15	1.465167
C15	C16	1.392431
C16	C20	1.495452
C16	C17	1.386042
C17	H34	1.083252
C17	C18	1.386973
C18	C21	1.505349
C18	C19	1.388792
C19	H35	1.084381
C21	H37	1.093112
C21	H36	1.097692
C22	H40	1.094726
C22	H41	1.089157
C22	H39	1.095248

Solvation input


CPCM Dielectric	-0.04996720Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1048.35151121	Eh
Nuclear Repulsion	1870.24039547	Eh
Electronic Energy	-2918.59190668	Eh
One Electron Energy	-5143.75491348	Eh
Two Electron Energy	2225.16300680	Eh
Potential Energy	-2092.25109010	Eh
Kinetic Energy	1043.89957889	Eh
Virial Ratio	2.00426471
Dispersion correction	-0.021004140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37107	-7.65802	-2.28695
y	-5.86586	5.65556	-0.21031
z	9.50474	-8.15903	1.34570
μ [Debye]			6.76582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35151121	Eh
Final Single Point Energy	-1048.37251535
CPCM Dielectric	-0.0499672	Eh
Nuclear Repulsion	1870.24039547	Eh
Dispersion correction	-0.021004140	Eh

Report data

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