imazamox_CONF22_water

Title:	imazamox_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430102
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_CONF22_water
O	3.565034	2.560806	0.085270
O	-5.501258	1.210857	0.172600
O	0.070679	-2.700382	0.716484
O	-0.402773	-2.630885	-1.472560
N	1.645228	-0.371762	-0.425182
N	1.399425	1.777485	0.150315
N	-1.322080	1.448043	0.334810
C	2.976932	0.212984	-0.403669
C	3.852300	-0.471216	0.674609
C	2.744162	1.672869	-0.026039
C	3.611704	0.155946	-1.790535
C	3.269529	-0.320724	2.077298
C	4.094785	-1.944078	0.369501
C	0.828214	0.541563	-0.084120
C	-0.616338	0.354833	0.070270
C	-1.202196	-0.900772	-0.056327
C	-2.578911	-0.991804	0.079977
C	-3.321310	0.142161	0.367626
C	-2.631603	1.344190	0.486071
C	-0.441943	-2.148785	-0.368823
C	-4.809091	0.059822	0.584074
C	-5.559590	1.347451	-1.232389
H	4.815140	0.049591	0.646549
H	4.623555	0.560115	-1.762646
H	3.663255	-0.869060	-2.152139
H	3.033068	0.734137	-2.511691
H	2.296983	-0.808231	2.164880
H	3.933251	-0.790119	2.804404
H	3.156503	0.720645	2.382882
H	4.576276	-2.101853	-0.595026
H	3.164132	-2.512961	0.381108
H	4.750098	-2.372919	1.128856
H	0.890940	2.610232	0.412235
H	-3.073969	-1.950187	-0.027541
H	-3.158134	2.264665	0.706892
H	-5.197268	-0.838483	0.087018
H	-5.004524	-0.058925	1.653132
H	0.549204	-3.515240	0.490890
H	-6.164968	2.225037	-1.454489
H	-6.025619	0.474853	-1.702732
H	-4.572234	1.490538	-1.683386

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	1.214353
O2	C22	1.412818
O2	C21	1.404738
O3	H38	0.971531
O3	C20	1.320959
O4	C20	1.205068
N5	C14	1.272005
N5	C8	1.454588
N6	C14	1.381573
N6	C10	1.360280
N6	H33	1.010261
N7	C15	1.327841
N7	C19	1.322315
C8	C10	1.525795
C8	C11	1.526298
C8	C9	1.548251
C9	H23	1.095029
C9	C12	1.526370
C9	C13	1.523553
C11	H24	1.089942
C11	H26	1.090500
C11	H25	1.088142
C12	H28	1.090661
C12	H27	1.091412
C12	H29	1.091149
C13	H30	1.089513
C13	H31	1.090815
C13	H32	1.090853
C14	C15	1.464730
C15	C16	1.391330
C16	C20	1.494381
C16	C17	1.386438
C17	C18	1.385559
C17	H34	1.084039
C18	C19	1.390899
C18	C21	1.505696
C19	H35	1.083176
C21	H36	1.097587
C21	H37	1.093243
C22	H41	1.094872
C22	H39	1.089022
C22	H40	1.095369

Solvation input


CPCM Dielectric	-0.05006891Eh
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	-1048.35136241	Eh
Nuclear Repulsion	1867.46187982	Eh
Electronic Energy	-2915.81324223	Eh
One Electron Energy	-5138.13113111	Eh
Two Electron Energy	2222.31788887	Eh
Potential Energy	-2092.25829153	Eh
Kinetic Energy	1043.90692912	Eh
Virial Ratio	2.00425750
Dispersion correction	-0.021119254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03570	-8.12410	-2.08839
y	-4.34340	2.92852	-1.41489
z	0.73666	-0.03840	0.69826
μ [Debye]			6.65293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35136241	Eh
Final Single Point Energy	-1048.37248166
CPCM Dielectric	-0.05006891	Eh
Nuclear Repulsion	1867.46187982	Eh
Dispersion correction	-0.021119254	Eh

Report data

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