imazamox_CONF46_water

Title:	imazamox_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430094
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_CONF46_water
O	3.861161	2.408350	0.046291
O	-5.347067	-0.382143	0.172351
O	-0.052660	-2.210984	1.099483
O	-0.628741	-2.675888	-1.013662
N	1.677406	-0.323016	-0.526706
N	1.629196	1.838814	0.055317
N	-1.124810	1.809955	-0.064395
C	3.058984	0.132562	-0.476661
C	3.853692	-0.640236	0.602963
C	2.960767	1.605016	-0.091137
C	3.704265	0.031111	-1.856613
C	3.279146	-0.441127	2.002967
C	3.954019	-2.127046	0.285578
C	0.945385	0.664797	-0.198705
C	-0.516533	0.628796	-0.102558
C	-1.219753	-0.570515	-0.086251
C	-2.607959	-0.520660	-0.080250
C	-3.246478	0.707891	-0.047448
C	-2.443696	1.844831	-0.026539
C	-0.575987	-1.918194	-0.077730
C	-4.736943	0.860639	-0.043668
C	-6.754509	-0.305645	0.131291
H	4.863187	-0.216346	0.586728
H	3.662976	-0.989527	-2.231427
H	3.193391	0.670981	-2.577078
H	4.749222	0.337735	-1.810350
H	2.262374	-0.827575	2.083886
H	3.887787	-0.978492	2.731193
H	3.269133	0.604766	2.313595
H	2.970727	-2.599155	0.261779
H	4.539368	-2.629083	1.057109
H	4.446305	-2.321744	-0.666786
H	1.200181	2.720059	0.300686
H	-3.174483	-1.442204	-0.080807
H	-2.897641	2.828745	0.018971
H	-5.024775	1.585622	0.730224
H	-5.052517	1.293202	-1.003986
H	0.361139	-3.089840	1.078745
H	-7.150589	0.357698	0.907839
H	-7.146482	-1.307566	0.299773
H	-7.116222	0.050853	-0.839266

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	1.214472
O2	C22	1.410117
O2	C21	1.401222
O3	H38	0.971621
O3	C20	1.321146
O4	C20	1.205343
N5	C14	1.272483
N5	C8	1.455615
N6	C14	1.382187
N6	C10	1.359850
N6	H33	1.010372
N7	C15	1.329133
N7	C19	1.319890
C8	C10	1.525253
C8	C11	1.526744
C8	C9	1.547374
C9	H23	1.095001
C9	C12	1.526355
C9	C13	1.523615
C11	H26	1.089997
C11	H25	1.090640
C11	H24	1.088068
C12	H28	1.090650
C12	H27	1.090741
C12	H29	1.091092
C13	H32	1.089610
C13	H30	1.091016
C13	H31	1.090841
C14	C15	1.465519
C15	C16	1.390371
C16	C20	1.493568
C16	C17	1.389114
C17	H34	1.081755
C17	C18	1.384962
C18	C21	1.498276
C18	C19	1.391951
C19	H35	1.084539
C21	H36	1.098798
C21	H37	1.099504
C22	H41	1.095403
C22	H40	1.088979
C22	H39	1.095413

Solvation input


CPCM Dielectric	-0.04965483Eh
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	-1048.35213493	Eh
Nuclear Repulsion	1858.06045168	Eh
Electronic Energy	-2906.41258661	Eh
One Electron Energy	-5119.83346366	Eh
Two Electron Energy	2213.42087704	Eh
Potential Energy	-2092.24927330	Eh
Kinetic Energy	1043.89713836	Eh
Virial Ratio	2.00426766
Dispersion correction	-0.020593214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.08476	-5.02580	-2.94105
y	-5.27036	5.48017	0.20981
z	2.98018	-2.02873	0.95145
μ [Debye]			7.87508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35213493	Eh
Final Single Point Energy	-1048.37272815
CPCM Dielectric	-0.04965483	Eh
Nuclear Repulsion	1858.06045168	Eh
Dispersion correction	-0.020593214	Eh

Report data

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