imazamox_CONF18_water

Title:	imazamox_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430104
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_CONF18_water
O	3.782122	2.406399	-0.138381
O	-5.500870	-0.248550	-0.146789
O	-0.028818	-2.203051	1.303505
O	-0.740940	-2.700202	-0.760510
N	1.576376	-0.347879	-0.464462
N	1.560731	1.831838	0.046394
N	-1.192364	1.796689	0.105909
C	2.956503	0.110228	-0.527048
C	3.827688	-0.626781	0.518158
C	2.879775	1.595115	-0.185406
C	3.503147	-0.040007	-1.944804
C	3.354575	-0.381701	1.947981
C	3.908178	-2.123007	0.240688
C	0.865674	0.649828	-0.120655
C	-0.586519	0.616527	0.072907
C	-1.282935	-0.585524	0.172696
C	-2.664344	-0.533370	0.274199
C	-3.304835	0.696463	0.300277
C	-2.510069	1.832460	0.215632
C	-0.632947	-1.930463	0.160633
C	-4.798018	0.810202	0.451968
C	-5.485790	-0.198468	-1.558698
H	4.832655	-0.204245	0.415656
H	2.944339	0.577029	-2.649305
H	4.549610	0.262481	-1.982869
H	3.433024	-1.072913	-2.279713
H	2.347746	-0.767230	2.114644
H	4.016189	-0.892131	2.648727
H	3.361821	0.674371	2.222592
H	4.354797	-2.347101	-0.727558
H	2.923419	-2.591625	0.275664
H	4.526703	-2.605742	0.998532
H	1.147151	2.720659	0.291087
H	-3.235654	-1.450885	0.344849
H	-2.964279	2.816936	0.232213
H	-5.049088	0.790809	1.515679
H	-5.129431	1.781605	0.063169
H	0.384195	-3.081493	1.268501
H	-5.911296	0.738761	-1.932996
H	-6.093108	-1.025227	-1.924312
H	-4.478668	-0.305869	-1.973960

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	1.214341
O2	C22	1.412877
O2	C21	1.404801
O3	H38	0.971321
O3	C20	1.321148
O4	C20	1.205266
N5	C14	1.272289
N5	C8	1.455517
N6	C14	1.381361
N6	C10	1.360017
N6	H33	1.010409
N7	C19	1.322749
N7	C15	1.326996
C8	C10	1.525613
C8	C11	1.526900
C8	C9	1.547450
C9	H23	1.094989
C9	C12	1.525875
C9	C13	1.523864
C11	H25	1.089969
C11	H24	1.090560
C11	H26	1.088107
C12	H28	1.090558
C12	H27	1.090923
C12	H29	1.091216
C13	H30	1.089581
C13	H31	1.091135
C13	H32	1.090841
C14	C15	1.465415
C15	C16	1.392796
C16	C17	1.386115
C16	C20	1.493818
C17	H34	1.083153
C17	C18	1.386866
C18	C19	1.388995
C18	C21	1.505172
C19	H35	1.084331
C21	H36	1.093112
C21	H37	1.097553
C22	H39	1.095241
C22	H41	1.094656
C22	H40	1.089054

Solvation input


CPCM Dielectric	-0.04978539Eh
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	-1048.35191224	Eh
Nuclear Repulsion	1872.71351837	Eh
Electronic Energy	-2921.06543062	Eh
One Electron Energy	-5148.65902673	Eh
Two Electron Energy	2227.59359611	Eh
Potential Energy	-2092.25713687	Eh
Kinetic Energy	1043.90522462	Eh
Virial Ratio	2.00425967
Dispersion correction	-0.021347159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92931	-7.93958	-2.01028
y	-5.32354	5.42060	0.09707
z	-0.94532	1.79465	0.84933
μ [Debye]			5.55253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35191224	Eh
Final Single Point Energy	-1048.3732594
CPCM Dielectric	-0.04978539	Eh
Nuclear Repulsion	1872.71351837	Eh
Dispersion correction	-0.021347159	Eh

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