imazamox_CONF9_octanol

Title:	imazamox_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430110
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_CONF9_octanol
O	3.498251	2.429267	0.425795
O	-5.536506	1.216001	0.105683
O	0.029350	-2.795078	0.510097
O	-0.527614	-2.644363	-1.652853
N	1.573026	-0.404213	-0.488803
N	1.348348	1.614670	0.444390
N	-1.377523	1.319274	0.493152
C	2.909127	0.175363	-0.417542
C	3.796289	-0.735404	0.469888
C	2.689234	1.555175	0.204082
C	3.464086	0.333586	-1.830928
C	5.266708	-0.333343	0.480186
C	3.266548	-0.846511	1.896608
C	0.767083	0.440886	0.011613
C	-0.681212	0.247823	0.135782
C	-1.281966	-0.976828	-0.140292
C	-2.665667	-1.046638	-0.077875
C	-3.400217	0.068109	0.294540
C	-2.693070	1.231801	0.582004
C	-0.528841	-2.207275	-0.532377
C	-4.900670	0.007389	0.416960
C	-5.516580	1.523918	-1.270359
H	3.725162	-1.725341	0.006361
H	3.640640	-0.645054	-2.278501
H	2.762286	0.874558	-2.466525
H	4.403447	0.884322	-1.830166
H	5.716645	-0.367580	-0.511947
H	5.423069	0.666324	0.886768
H	5.828236	-1.028385	1.107094
H	3.346485	0.098917	2.439014
H	3.850236	-1.581548	2.453064
H	2.227169	-1.174048	1.931930
H	0.847655	2.399876	0.836824
H	-3.172820	-1.976298	-0.311258
H	-3.211901	2.133131	0.887446
H	-5.280590	-0.817834	-0.200567
H	-5.163578	-0.227474	1.452392
H	0.505107	-3.594722	0.233538
H	-6.078558	2.446951	-1.410148
H	-5.989323	0.736972	-1.869417
H	-4.503786	1.681977	-1.656881

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	1.211488
O2	C22	1.410213
O2	C21	1.400687
O3	H38	0.970701
O3	C20	1.320546
O4	C20	1.202711
N5	C14	1.270493
N5	C8	1.458133
N6	C14	1.379469
N6	C10	1.363548
N6	H33	1.010567
N7	C15	1.326865
N7	C19	1.321442
C8	C10	1.529265
C8	C11	1.526655
C8	C9	1.550511
C9	C12	1.524431
C9	H23	1.095396
C9	C13	1.525942
C11	H26	1.088903
C11	H25	1.090485
C11	H24	1.090518
C12	H29	1.091518
C12	H27	1.089928
C12	H28	1.090455
C13	H30	1.092899
C13	H31	1.091153
C13	H32	1.090338
C14	C15	1.466373
C15	C16	1.391723
C16	C17	1.386866
C16	C20	1.494967
C17	C18	1.385972
C17	H34	1.084407
C18	C19	1.391715
C18	C21	1.506663
C19	H35	1.083917
C21	H37	1.093801
C21	H36	1.098486
C22	H41	1.095506
C22	H39	1.089656
C22	H40	1.096194

Solvation input


CPCM Dielectric	-0.04023417Eh
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	-1048.35194456	Eh
Nuclear Repulsion	1858.81346783	Eh
Electronic Energy	-2907.16541239	Eh
One Electron Energy	-5120.86753925	Eh
Two Electron Energy	2213.70212685	Eh
Potential Energy	-2092.26280779	Eh
Kinetic Energy	1043.91086323	Eh
Virial Ratio	2.00425427
Dispersion correction	-0.020825581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.53909	-10.49453	-1.95544
y	-1.07970	-0.22619	-1.30589
z	-0.22282	0.67440	0.45158
μ [Debye]			6.08600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35194456	Eh
Final Single Point Energy	-1048.37277014
CPCM Dielectric	-0.04023417	Eh
Nuclear Repulsion	1858.81346783	Eh
Dispersion correction	-0.020825581	Eh

Report data

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