imazamox_CONF16_octanol

Title:	imazamox_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430125
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_CONF16_octanol
O	3.750531	2.282024	0.378354
O	-5.528220	-0.271269	0.045959
O	-0.363213	-2.477775	0.472591
O	-0.595938	-2.437596	-1.754981
N	1.584531	-0.385261	-0.493922
N	1.523204	1.741184	0.192500
N	-1.215370	1.756687	-0.012855
C	2.968602	0.034498	-0.308111
C	3.615075	-0.866759	0.775800
C	2.863296	1.493044	0.138734
C	3.701988	-0.041312	-1.644729
C	5.113432	-0.643210	0.943997
C	2.908284	-0.749750	2.123106
C	0.845170	0.601639	-0.188225
C	-0.620561	0.590249	-0.220264
C	-1.334196	-0.579978	-0.469526
C	-2.715402	-0.497263	-0.541104
C	-3.343914	0.721522	-0.328915
C	-2.535531	1.817039	-0.051813
C	-0.694765	-1.915614	-0.676134
C	-4.840981	0.859941	-0.413832
C	-5.478420	-0.427066	1.446669
H	3.468650	-1.887835	0.407596
H	3.793889	-1.079127	-1.966403
H	3.160333	0.505441	-2.417082
H	4.700847	0.386278	-1.574448
H	5.347594	0.367849	1.278418
H	5.500066	-1.330630	1.698267
H	5.670494	-0.833311	0.026583
H	1.840300	-0.957526	2.053344
H	3.035952	0.239175	2.570412
H	3.327287	-1.471452	2.825887
H	1.090102	2.619097	0.443080
H	-3.300232	-1.386625	-0.744030
H	-2.979619	2.787209	0.145531
H	-5.154626	1.767286	0.120048
H	-5.126678	0.994643	-1.460879
H	0.039381	-3.347140	0.319849
H	-6.067306	-1.307668	1.701782
H	-5.905859	0.437782	1.967055
H	-4.460459	-0.579121	1.821810

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	1.211236
O2	C21	1.401193
O2	C22	1.410227
O3	H38	0.970159
O3	C20	1.321182
O4	C20	1.202557
N5	C14	1.270463
N5	C8	1.458210
N6	C14	1.379581
N6	H33	1.010494
N6	C10	1.363932
N7	C19	1.322114
N7	C15	1.325667
C8	C11	1.526483
C8	C10	1.529090
C8	C9	1.550824
C9	C12	1.524250
C9	H23	1.095267
C9	C13	1.525935
C11	H25	1.090348
C11	H26	1.088803
C11	H24	1.090404
C12	H28	1.091309
C12	H29	1.090002
C12	H27	1.090371
C13	H32	1.091017
C13	H30	1.090242
C13	H31	1.092865
C14	C15	1.466125
C15	C16	1.393140
C16	C20	1.495153
C16	C17	1.385531
C17	H34	1.083591
C17	C18	1.387620
C18	C19	1.389398
C18	C21	1.505849
C19	H35	1.085075
C21	H37	1.093652
C21	H36	1.098488
C22	H41	1.095489
C22	H39	1.089646
C22	H40	1.096115

Solvation input


CPCM Dielectric	-0.04031179Eh
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	-1048.35206953	Eh
Nuclear Repulsion	1864.30292066	Eh
Electronic Energy	-2912.65499019	Eh
One Electron Energy	-5131.87416583	Eh
Two Electron Energy	2219.21917564	Eh
Potential Energy	-2092.26812510	Eh
Kinetic Energy	1043.91605557	Eh
Virial Ratio	2.00424940
Dispersion correction	-0.020915082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67987	-9.79190	-2.11203
y	-3.71979	3.52367	-0.19612
z	8.73844	-7.53117	1.20727
μ [Debye]			6.20357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35206953	Eh
Final Single Point Energy	-1048.37298461
CPCM Dielectric	-0.04031179	Eh
Nuclear Repulsion	1864.30292066	Eh
Dispersion correction	-0.020915082	Eh

Report data

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