imazamox_CONF18_octanol

Title:	imazamox_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/247723
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N3O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

41
imazamox_CONF18_octanol
O	3.771955	2.411807	-0.151880
O	-5.502175	-0.235383	-0.155804
O	-0.072298	-2.232869	1.294409
O	-0.740336	-2.689638	-0.792544
N	1.581087	-0.361914	-0.410314
N	1.551411	1.831478	0.032022
N	-1.190232	1.791529	0.117746
C	2.957269	0.104613	-0.502944
C	3.855513	-0.614356	0.529475
C	2.875687	1.598564	-0.188215
C	3.465494	-0.063788	-1.934305
C	3.384084	-0.388840	1.962819
C	3.970132	-2.106424	0.242528
C	0.864504	0.642187	-0.105619
C	-0.589925	0.609888	0.080104
C	-1.291655	-0.590228	0.167921
C	-2.672880	-0.530180	0.267285
C	-3.307933	0.703045	0.298012
C	-2.507168	1.836180	0.222197
C	-0.647155	-1.938746	0.142394
C	-4.802161	0.818549	0.444199
C	-5.499098	-0.183149	-1.564875
H	4.849294	-0.166274	0.423858
H	2.891921	0.549202	-2.631005
H	4.512930	0.230705	-2.006625
H	3.375372	-1.099615	-2.256689
H	2.399417	-0.824185	2.139881
H	4.076499	-0.862456	2.660465
H	3.340002	0.667486	2.234590
H	4.433786	-2.314049	-0.721769
H	2.994237	-2.593897	0.259231
H	4.589249	-2.584909	1.002965
H	1.129014	2.723384	0.249243
H	-3.250003	-1.445166	0.327592
H	-2.956207	2.823756	0.241673
H	-5.056715	0.797811	1.507798
H	-5.131309	1.792907	0.058575
H	0.330299	-3.116263	1.256139
H	-5.934987	0.751233	-1.936879
H	-6.104803	-1.013445	-1.926568
H	-4.495645	-0.283580	-1.992346

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	1.210777
O2	C22	1.410042
O2	C21	1.400284
O3	C20	1.320647
O3	H38	0.971563
O4	C20	1.202760
N5	C8	1.456058
N5	C14	1.270649
N6	C14	1.380290
N6	C10	1.362520
N6	H33	1.010495
N7	C15	1.325919
N7	C19	1.321826
C8	C9	1.545849
C8	C10	1.528921
C8	C11	1.528217
C9	C12	1.525640
C9	C13	1.523727
C9	H23	1.095232
C11	H24	1.090932
C11	H25	1.090449
C11	H26	1.088573
C12	H29	1.091617
C12	H28	1.091082
C12	H27	1.091075
C13	H32	1.091109
C13	H31	1.091000
C13	H30	1.089932
C14	C15	1.466595
C15	C16	1.392988
C16	C20	1.494835
C16	C17	1.386096
C17	C18	1.387473
C17	H34	1.083470
C18	C21	1.505799
C18	C19	1.389593
C19	H35	1.085045
C21	H37	1.098371
C21	H36	1.093833
C22	H39	1.096109
C22	H41	1.095325
C22	H40	1.089537

Solvation input


CPCM Dielectric	-0.04059586Eh
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	-1048.35322071	Eh
Nuclear Repulsion	1870.88052227	Eh
Electronic Energy	-2919.23374298	Eh
One Electron Energy	-5144.99716601	Eh
Two Electron Energy	2225.76342303	Eh
Potential Energy	-2092.27343843	Eh
Kinetic Energy	1043.92021773	Eh
Virial Ratio	2.00424650
Dispersion correction	-0.021208965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99249	-7.95042	-1.95792
y	-5.29834	5.36797	0.06963
z	-0.98535	1.73333	0.74799
μ [Debye]			5.33039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35322071	Eh
CPCM Dielectric	-0.04059586	Eh
Nuclear Repulsion	1870.88052227	Eh
Dispersion correction	-0.021208965	Eh

Report data

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