imazamox_CONF26_octanol

Title:	imazamox_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430118
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_CONF26_octanol
O	3.602031	2.505792	0.255031
O	-5.438449	1.094053	0.592305
O	-0.243737	-2.803833	0.050305
O	-0.174800	-2.287817	-2.127228
N	1.670180	-0.400754	-0.353086
N	1.422910	1.785701	0.049028
N	-1.307928	1.519127	-0.005516
C	3.007153	0.148251	-0.188898
C	3.726353	-0.505118	1.015005
C	2.778240	1.636731	0.074834
C	3.794115	-0.002032	-1.489638
C	3.006080	-0.238037	2.333734
C	3.916490	-2.004671	0.820218
C	0.848676	0.557504	-0.207922
C	-0.609700	0.425118	-0.282495
C	-1.213307	-0.784761	-0.610278
C	-2.599143	-0.831202	-0.633019
C	-3.335785	0.305925	-0.342377
C	-2.627769	1.464277	-0.034406
C	-0.455966	-2.018011	-0.989506
C	-4.841710	0.295445	-0.392391
C	-5.337500	0.553589	1.890749
H	4.714075	-0.034447	1.064064
H	3.842430	-1.045554	-1.795287
H	3.326198	0.557672	-2.300691
H	4.812233	0.367831	-1.365671
H	2.000908	-0.663824	2.338869
H	3.555042	-0.697093	3.157366
H	2.925452	0.825556	2.566658
H	2.958086	-2.522192	0.753290
H	4.457375	-2.424097	1.669796
H	4.492477	-2.245321	-0.073293
H	0.912151	2.648172	0.177253
H	-3.107555	-1.757721	-0.875796
H	-3.150395	2.384299	0.201538
H	-5.168659	0.692120	-1.357772
H	-5.197905	-0.742225	-0.338489
H	0.204599	-3.617698	-0.229202
H	-5.883358	1.212688	2.565380
H	-4.302857	0.486752	2.244315
H	-5.782093	-0.446622	1.950085

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	1.210937
O2	C22	1.410053
O2	C21	1.401249
O3	H38	0.970312
O3	C20	1.320517
O4	C20	1.202606
N5	C14	1.270512
N5	C8	1.454600
N6	C14	1.379941
N6	H33	1.010531
N6	C10	1.363737
N7	C15	1.327063
N7	C19	1.321296
C8	C11	1.527684
C8	C10	1.528898
C8	C9	1.547101
C9	H23	1.095232
C9	C12	1.526162
C9	C13	1.524058
C11	H26	1.090289
C11	H25	1.090881
C11	H24	1.088436
C12	H28	1.091083
C12	H27	1.091646
C12	H29	1.091780
C13	H32	1.089970
C13	H30	1.091259
C13	H31	1.090989
C14	C15	1.466270
C15	C16	1.391255
C16	C20	1.496090
C16	C17	1.386800
C17	C18	1.385703
C17	H34	1.084371
C18	C19	1.392089
C18	C21	1.506792
C19	H35	1.084089
C21	H37	1.098426
C21	H36	1.093713
C22	H40	1.095428
C22	H39	1.089724
C22	H41	1.096178

Solvation input


CPCM Dielectric	-0.04100104Eh
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	-1048.35275677	Eh
Nuclear Repulsion	1864.96210639	Eh
Electronic Energy	-2913.31486316	Eh
One Electron Energy	-5133.16555256	Eh
Two Electron Energy	2219.85068940	Eh
Potential Energy	-2092.26530120	Eh
Kinetic Energy	1043.91254444	Eh
Virial Ratio	2.00425343
Dispersion correction	-0.020821390	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51608	-7.73175	-2.21567
y	-6.46218	4.90888	-1.55330
z	9.80971	-8.97906	0.83065
μ [Debye]			7.19464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35275677	Eh
Final Single Point Energy	-1048.37357816
CPCM Dielectric	-0.04100104	Eh
Nuclear Repulsion	1864.96210639	Eh
Dispersion correction	-0.020821390	Eh

Report data

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