imazamox_CONF17_gas

Title:	imazamox_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430140
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_CONF17_gas
O	3.539557	2.555161	0.077881
O	-5.494546	1.249891	-0.076247
O	0.184460	-2.543726	0.953488
O	-0.584664	-2.876737	-1.123306
N	1.614488	-0.379361	-0.425562
N	1.376653	1.756425	0.205667
N	-1.332609	1.446705	0.345681
C	2.938160	0.221899	-0.476993
C	3.905178	-0.494633	0.492528
C	2.728102	1.675416	-0.031919
C	3.446041	0.220469	-1.918158
C	3.394799	-0.467838	1.931064
C	4.185809	-1.929999	0.061792
C	0.810575	0.521898	-0.034683
C	-0.634568	0.336168	0.143100
C	-1.232395	-0.918513	0.051503
C	-2.615939	-0.974664	0.120193
C	-3.353335	0.177808	0.337165
C	-2.646330	1.370734	0.454542
C	-0.485898	-2.198994	-0.142131
C	-4.854766	0.142161	0.479180
C	-5.484887	1.260199	-1.480602
H	4.841276	0.072289	0.451771
H	3.452436	-0.790270	-2.320656
H	2.803516	0.823936	-2.559702
H	4.454340	0.631039	-1.967350
H	4.123375	-0.934163	2.595183
H	3.235675	0.545915	2.300733
H	2.458629	-1.018444	2.030900
H	3.261935	-2.505571	-0.005532
H	4.834812	-2.420709	0.788309
H	4.686238	-1.988263	-0.904016
H	0.861306	2.575059	0.486247
H	-3.119290	-1.928918	0.012979
H	-3.169961	2.303829	0.628894
H	-5.234571	-0.800420	0.056378
H	-5.114536	0.136702	1.541547
H	0.683769	-3.349996	0.766962
H	-4.473601	1.322768	-1.898041
H	-6.043607	2.136241	-1.805132
H	-5.967526	0.367858	-1.897730

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	1.201860
O2	C22	1.404426
O2	C21	1.394591
O3	H38	0.966526
O3	C20	1.329888
O4	C20	1.196576
N5	C14	1.269382
N5	C8	1.454739
N6	C14	1.379228
N6	C10	1.374563
N6	H33	1.007209
N7	C15	1.327250
N7	C19	1.320411
C8	C10	1.534577
C8	C11	1.528039
C8	C9	1.545481
C9	H23	1.095144
C9	C12	1.526627
C9	C13	1.524652
C11	H26	1.089796
C11	H25	1.090225
C11	H24	1.087952
C12	H27	1.090567
C12	H29	1.090664
C12	H28	1.090720
C13	H32	1.089316
C13	H30	1.090577
C13	H31	1.090792
C14	C15	1.467835
C15	C16	1.392843
C16	C17	1.386386
C16	C20	1.494785
C17	C18	1.385287
C17	H34	1.084185
C18	C19	1.391656
C18	C21	1.508554
C19	H35	1.084091
C21	H37	1.093679
C21	H36	1.100669
C22	H39	1.095842
C22	H40	1.088548
C22	H41	1.096909

Total SCF energy

	Value	Units
Total Energy	-1048.32323182	Eh
Nuclear Repulsion	1866.85183268	Eh
Electronic Energy	-2915.17506450	Eh
One Electron Energy	-5136.54561635	Eh
Two Electron Energy	2221.37055185	Eh
Potential Energy	-2092.31818274	Eh
Kinetic Energy	1043.99495092	Eh
Virial Ratio	2.00414588
Dispersion correction	-0.021137301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52991	-7.92375	-1.39384
y	-4.30519	3.59241	-0.71278
z	-1.43079	1.77271	0.34192
μ [Debye]			4.07304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32323182	Eh
Final Single Point Energy	-1048.34436912
Nuclear Repulsion	1866.85183268	Eh
Dispersion correction	-0.021137301	Eh

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