imazamox_CONF19_water

Title:	imazamox_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430103
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_CONF19_water
O	3.550829	2.496780	0.495601
O	-5.505423	1.163821	0.249632
O	0.020192	-2.519070	0.656385
O	-0.354932	-2.757795	-1.538488
N	1.669986	-0.314011	-0.560196
N	1.384145	1.758649	0.238302
N	-1.341918	1.512116	-0.104886
C	2.997779	0.242168	-0.343920
C	3.777655	-0.581397	0.709465
C	2.738879	1.648022	0.188221
C	3.749281	0.351417	-1.668694
C	3.086705	-0.590487	2.069930
C	4.037950	-2.008904	0.245008
C	0.830106	0.569125	-0.195008
C	-0.625307	0.401755	-0.230632
C	-1.209466	-0.847497	-0.418166
C	-2.591090	-0.909367	-0.519918
C	-3.345603	0.247122	-0.406319
C	-2.659908	1.436580	-0.183888
C	-0.442606	-2.124787	-0.516394
C	-4.844558	0.212289	-0.545058
C	-5.456530	0.864512	1.629500
H	4.742911	-0.076952	0.822379
H	4.756434	0.734586	-1.504449
H	3.827983	-0.620410	-2.152036
H	3.236820	1.024518	-2.356931
H	2.104955	-1.064076	2.022991
H	3.685157	-1.157289	2.784118
H	2.960164	0.408680	2.489589
H	3.107075	-2.555551	0.086784
H	4.607448	-2.545390	1.005149
H	4.615957	-2.051837	-0.677694
H	0.860068	2.567273	0.542286
H	-3.083395	-1.864167	-0.664605
H	-3.196368	2.370254	-0.066354
H	-5.109524	0.432193	-1.582507
H	-5.203038	-0.803054	-0.332307
H	0.519724	-3.347112	0.563836
H	-6.056111	1.609364	2.150738
H	-4.439579	0.901966	2.033410
H	-5.871389	-0.126901	1.841546

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	1.214140
O2	C22	1.412803
O2	C21	1.404880
O3	H38	0.971469
O3	C20	1.321004
O4	C20	1.205430
N5	C14	1.272277
N5	C8	1.455728
N6	C14	1.381913
N6	C10	1.360166
N6	H33	1.010414
N7	C15	1.327496
N7	C19	1.322515
C8	C10	1.525329
C8	C11	1.526996
C8	C9	1.547930
C9	H23	1.094958
C9	C12	1.525896
C9	C13	1.523565
C11	H24	1.090024
C11	H26	1.090574
C11	H25	1.088238
C12	H28	1.090630
C12	H27	1.091019
C12	H29	1.091082
C13	H32	1.089640
C13	H30	1.091048
C13	H31	1.090853
C14	C15	1.465438
C15	C16	1.391776
C16	C17	1.386747
C16	C20	1.493048
C17	C18	1.385518
C17	H34	1.083947
C18	C19	1.390850
C18	C21	1.505765
C19	H35	1.083213
C21	H37	1.097585
C21	H36	1.093099
C22	H40	1.094868
C22	H39	1.089032
C22	H41	1.095432

Solvation input


CPCM Dielectric	-0.05014421Eh
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	-1048.35174260	Eh
Nuclear Repulsion	1869.19651258	Eh
Electronic Energy	-2917.54825518	Eh
One Electron Energy	-5141.46939060	Eh
Two Electron Energy	2223.92113542	Eh
Potential Energy	-2092.25509645	Eh
Kinetic Energy	1043.90335385	Eh
Virial Ratio	2.00426130
Dispersion correction	-0.021303829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.01826	-8.12648	-2.10822
y	-5.57107	4.24449	-1.32658
z	6.76415	-5.65977	1.10438
μ [Debye]			6.92567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3517426	Eh
Final Single Point Energy	-1048.37304643
CPCM Dielectric	-0.05014421	Eh
Nuclear Repulsion	1869.19651258	Eh
Dispersion correction	-0.021303829	Eh

Report data

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