imazamox_CONF30_octanol

Title:	imazamox_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430116
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_CONF30_octanol
O	3.610653	2.551400	0.214857
O	-5.354535	1.254639	0.357283
O	-0.180858	-2.375503	-1.834105
O	-0.029548	-2.899095	0.336913
N	1.722262	-0.374772	-0.433368
N	1.442759	1.776552	0.112657
N	-1.286213	1.437663	0.138327
C	3.051329	0.207301	-0.333468
C	3.867367	-0.495517	0.777283
C	2.799869	1.669973	0.036156
C	3.748437	0.157851	-1.691655
C	3.228733	-0.336153	2.154246
C	4.084404	-1.973064	0.473635
C	0.887066	0.543979	-0.164560
C	-0.565640	0.356550	-0.114703
C	-1.140554	-0.898595	-0.306800
C	-2.517372	-0.995029	-0.222499
C	-3.280836	0.135022	0.041341
C	-2.605120	1.336985	0.213215
C	-0.355862	-2.149951	-0.545871
C	-4.770535	0.005711	0.135397
C	-6.756978	1.186824	0.441635
H	4.842718	0.002349	0.793387
H	3.802596	-0.864243	-2.062384
H	3.208764	0.748692	-2.433263
H	4.762625	0.551150	-1.616868
H	3.133632	0.706493	2.461736
H	2.239692	-0.795336	2.197421
H	3.845031	-0.829165	2.907657
H	4.694551	-2.426218	1.256826
H	4.604240	-2.138566	-0.469966
H	3.138950	-2.516149	0.438633
H	0.918527	2.610114	0.339242
H	-3.002760	-1.955078	-0.360582
H	-3.138328	2.255407	0.421270
H	-5.147241	-0.451625	-0.791590
H	-5.015793	-0.698148	0.944869
H	0.303966	-3.206723	-1.969072
H	-7.130152	2.197050	0.607437
H	-7.089280	0.554658	1.273485
H	-7.206242	0.799452	-0.480329

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	1.210875
O2	C22	1.406613
O2	C21	1.396464
O3	C20	1.319487
O3	H38	0.971698
O4	C20	1.202915
N5	C14	1.270399
N5	C8	1.454375
N6	C14	1.380174
N6	C10	1.363436
N6	H33	1.010438
N7	C15	1.323652
N7	C19	1.324862
C8	C10	1.529465
C8	C11	1.527441
C8	C9	1.547139
C9	H23	1.095189
C9	C12	1.526197
C9	C13	1.523959
C11	H26	1.090346
C11	H25	1.091019
C11	H24	1.088600
C12	H29	1.091106
C12	H28	1.091291
C12	H27	1.091194
C13	H31	1.089956
C13	H32	1.090894
C13	H30	1.091337
C14	C15	1.465595
C15	C16	1.393849
C16	C17	1.382763
C16	C20	1.496258
C17	C18	1.389066
C17	H34	1.084602
C18	C19	1.389550
C18	C21	1.498256
C19	H35	1.082172
C21	H37	1.100370
C21	H36	1.100167
C22	H39	1.089636
C22	H40	1.096373
C22	H41	1.096318

Solvation input


CPCM Dielectric	-0.04014851Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1048.35331447	Eh
Nuclear Repulsion	1852.01151165	Eh
Electronic Energy	-2900.36482612	Eh
One Electron Energy	-5107.81846829	Eh
Two Electron Energy	2207.45364217	Eh
Potential Energy	-2092.27089031	Eh
Kinetic Energy	1043.91757584	Eh
Virial Ratio	2.00424913
Dispersion correction	-0.020204738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.05302	-5.07626	-3.02324
y	-4.87761	3.64788	-1.22972
z	3.41347	-4.28999	-0.87652
μ [Debye]			8.58981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35331447	Eh
Final Single Point Energy	-1048.37351921
CPCM Dielectric	-0.04014851	Eh
Nuclear Repulsion	1852.01151165	Eh
Dispersion correction	-0.020204738	Eh

Report data

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