imazamox_CONF21_octanol

Title:	imazamox_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430121
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_CONF21_octanol
O	3.752159	2.428343	-0.230614
O	-5.514776	-0.190574	-0.109494
O	-0.233726	-2.496801	0.964683
O	-0.617611	-2.475606	-1.242239
N	1.606887	-0.390679	-0.277440
N	1.537407	1.831571	-0.027345
N	-1.180480	1.757043	0.261059
C	2.975903	0.088228	-0.399861
C	3.881669	-0.526486	0.691109
C	2.868032	1.601462	-0.210405
C	3.491701	-0.187959	-1.811894
C	3.386018	-0.206988	2.097824
C	4.040948	-2.032383	0.522882
C	0.869968	0.624611	-0.075511
C	-0.585379	0.583886	0.097070
C	-1.290634	-0.616900	0.072258
C	-2.666816	-0.566872	0.227336
C	-3.295421	0.657855	0.403035
C	-2.493838	1.792741	0.404988
C	-0.649884	-1.948363	-0.161978
C	-4.782861	0.761048	0.612301
C	-5.537884	0.052030	-1.498263
H	4.864065	-0.060153	0.559998
H	4.533226	0.120555	-1.907888
H	3.423254	-1.248602	-2.047341
H	2.907070	0.353012	-2.557441
H	4.081642	-0.606313	2.837495
H	3.307570	0.865106	2.288582
H	2.411392	-0.657844	2.293831
H	4.505893	-2.303294	-0.424912
H	3.080125	-2.545958	0.586604
H	4.678421	-2.429067	1.314845
H	1.098299	2.730536	0.114683
H	-3.246504	-1.482226	0.208643
H	-2.939218	2.774616	0.526549
H	-5.005284	0.589882	1.669377
H	-5.112284	1.782996	0.380854
H	0.158003	-3.368473	0.792115
H	-4.547996	-0.026965	-1.960656
H	-5.943368	1.043694	-1.730438
H	-6.183750	-0.698341	-1.953315

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	1.210711
O2	C22	1.409989
O2	C21	1.400811
O3	H38	0.971104
O3	C20	1.320355
O4	C20	1.202493
N5	C14	1.270684
N5	C8	1.455522
N6	C14	1.380053
N6	C10	1.362727
N6	H33	1.010508
N7	C15	1.325645
N7	C19	1.321703
C8	C11	1.528452
C8	C10	1.528858
C8	C9	1.545478
C9	C12	1.525318
C9	C13	1.523613
C9	H23	1.095335
C11	H26	1.091001
C11	H24	1.090491
C11	H25	1.088616
C12	H27	1.091085
C12	H29	1.091598
C12	H28	1.091755
C13	H30	1.089899
C13	H31	1.091330
C13	H32	1.091300
C14	C15	1.466110
C15	C16	1.392798
C16	C17	1.385795
C16	C20	1.496068
C17	H34	1.083633
C17	C18	1.387793
C18	C21	1.505629
C18	C19	1.389426
C19	H35	1.084997
C21	H36	1.093700
C21	H37	1.098392
C22	H40	1.096230
C22	H39	1.095411
C22	H41	1.089620

Solvation input


CPCM Dielectric	-0.04057915Eh
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	-1048.35331965	Eh
Nuclear Repulsion	1868.17836982	Eh
Electronic Energy	-2916.53168947	Eh
One Electron Energy	-5139.66798736	Eh
Two Electron Energy	2223.13629789	Eh
Potential Energy	-2092.27450256	Eh
Kinetic Energy	1043.92118290	Eh
Virial Ratio	2.00424566
Dispersion correction	-0.020941857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99888	-8.05445	-2.05557
y	-4.67944	4.56597	-0.11347
z	0.79390	0.01289	0.80678
μ [Debye]			5.62027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35331965	Eh
Final Single Point Energy	-1048.37426151
CPCM Dielectric	-0.04057915	Eh
Nuclear Repulsion	1868.17836982	Eh
Dispersion correction	-0.020941857	Eh

Report data

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