imazamox_CONF13_octanol

Title:	imazamox_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430126
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_CONF13_octanol
O	3.518210	2.362978	0.665025
O	-5.516775	1.098597	0.415739
O	-0.133203	-2.698343	0.202999
O	-0.374042	-2.526267	-2.016891
N	1.626350	-0.375272	-0.555607
N	1.355498	1.646645	0.358342
N	-1.361871	1.458954	0.040496
C	2.961874	0.144617	-0.285632
C	3.670758	-0.804698	0.714996
C	2.713116	1.528787	0.314331
C	3.723608	0.281025	-1.601421
C	5.143307	-0.473974	0.932635
C	2.942974	-0.882838	2.054163
C	0.793377	0.500989	-0.165449
C	-0.664529	0.366320	-0.243123
C	-1.268420	-0.831929	-0.612057
C	-2.651392	-0.854999	-0.713171
C	-3.386426	0.284015	-0.425847
C	-2.679945	1.420311	-0.041552
C	-0.516047	-2.089856	-0.905149
C	-4.887988	0.297479	-0.546502
C	-5.481282	0.549485	1.713862
H	3.616874	-1.792300	0.244487
H	3.919504	-0.703377	-2.027682
H	3.147084	0.855008	-2.327265
H	4.675866	0.789083	-1.458189
H	5.724543	-0.525497	0.012209
H	5.288018	0.515080	1.368163
H	5.579146	-1.197591	1.623881
H	2.989171	0.061474	2.602137
H	3.409671	-1.639586	2.686691
H	1.894951	-1.163047	1.944493
H	0.836730	2.448433	0.688942
H	-3.159445	-1.770087	-0.996325
H	-3.201747	2.336306	0.210967
H	-5.162722	0.706648	-1.522766
H	-5.262698	-0.734499	-0.518076
H	0.346913	-3.514003	-0.008429
H	-5.956728	-0.437551	1.750512
H	-6.032773	1.221419	2.371063
H	-4.463376	0.450396	2.106465

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	1.211213
O2	C21	1.401096
O2	C22	1.409932
O3	H38	0.969801
O3	C20	1.320916
O4	C20	1.202743
N5	C14	1.270394
N5	C8	1.458354
N6	C14	1.379444
N6	C10	1.363435
N6	H33	1.010584
N7	C15	1.326866
N7	C19	1.321190
C8	C10	1.528974
C8	C11	1.526482
C8	C9	1.550797
C9	C12	1.524843
C9	H23	1.095281
C9	C13	1.526153
C11	H26	1.088776
C11	H25	1.090269
C11	H24	1.090468
C12	H29	1.091512
C12	H27	1.089805
C12	H28	1.090346
C13	H30	1.092765
C13	H31	1.091130
C13	H32	1.090365
C14	C15	1.466172
C15	C16	1.391617
C16	C20	1.494774
C16	C17	1.386855
C17	H34	1.084288
C17	C18	1.385707
C18	C21	1.506462
C18	C19	1.392109
C19	H35	1.084016
C21	H36	1.093613
C21	H37	1.098269
C22	H41	1.095485
C22	H40	1.089748
C22	H39	1.096190

Solvation input


CPCM Dielectric	-0.04039499Eh
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	-1048.35184020	Eh
Nuclear Repulsion	1860.16510462	Eh
Electronic Energy	-2908.51694483	Eh
One Electron Energy	-5123.52626779	Eh
Two Electron Energy	2215.00932296	Eh
Potential Energy	-2092.26875979	Eh
Kinetic Energy	1043.91691958	Eh
Virial Ratio	2.00424835
Dispersion correction	-0.020862427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89991	-9.98726	-2.08736
y	-3.80011	2.36881	-1.43130
z	8.36391	-7.53738	0.82653
μ [Debye]			6.76750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3518402	Eh
Final Single Point Energy	-1048.37270263
CPCM Dielectric	-0.04039499	Eh
Nuclear Repulsion	1860.16510462	Eh
Dispersion correction	-0.020862427	Eh

Report data

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