imazamox_CONF17_water

Title:	imazamox_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430105
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_water
O	3.560001	2.543576	0.111569
O	-5.511098	1.220877	-0.039402
O	0.172473	-2.515382	1.016017
O	-0.498002	-2.862513	-1.092935
N	1.611264	-0.349370	-0.512846
N	1.396873	1.758161	0.212990
N	-1.341782	1.463398	0.268631
C	2.944691	0.234219	-0.509932
C	3.873845	-0.518041	0.473996
C	2.732533	1.665433	-0.026340
C	3.511255	0.274564	-1.926641
C	3.365812	-0.464506	1.911762
C	4.104144	-1.964661	0.055121
C	0.812196	0.540402	-0.078409
C	-0.631068	0.355025	0.097708
C	-1.215518	-0.907409	0.050219
C	-2.597210	-0.986448	0.138695
C	-3.345821	0.165253	0.318491
C	-2.655890	1.370939	0.385678
C	-0.452144	-2.181703	-0.099307
C	-4.841467	0.100232	0.479138
C	-5.505291	1.264650	-1.451436
H	4.833444	0.007787	0.432691
H	3.536892	-0.722003	-2.363066
H	2.903065	0.906027	-2.575288
H	4.526344	0.671602	-1.918968
H	4.071296	-0.971779	2.570898
H	3.260938	0.553916	2.289022
H	2.403535	-0.966375	2.020770
H	3.172795	-2.532361	0.048024
H	4.777806	-2.450004	0.762520
H	4.560312	-2.048823	-0.930855
H	0.903100	2.575424	0.543236
H	-3.091475	-1.949615	0.084363
H	-3.185370	2.304248	0.533799
H	-5.212506	-0.829871	0.029810
H	-5.081770	0.056728	1.544666
H	0.657392	-3.349249	0.898865
H	-4.498287	1.379955	-1.865408
H	-6.098898	2.124811	-1.757787
H	-5.950342	0.362205	-1.884154

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	1.214437
O2	C22	1.412724
O2	C21	1.404683
O3	H38	0.971702
O3	C20	1.321149
O4	C20	1.205364
N5	C14	1.272375
N5	C8	1.455545
N6	C14	1.381918
N6	C10	1.360097
N6	H33	1.010343
N7	C15	1.327712
N7	C19	1.322546
C8	C10	1.525531
C8	C11	1.526331
C8	C9	1.548333
C9	H23	1.095003
C9	C12	1.525823
C9	C13	1.523550
C11	H26	1.090002
C11	H25	1.090589
C11	H24	1.088242
C12	H27	1.090639
C12	H29	1.090748
C12	H28	1.091104
C13	H32	1.089643
C13	H30	1.090754
C13	H31	1.090776
C14	C15	1.465740
C15	C16	1.391969
C16	C17	1.386776
C16	C20	1.492958
C17	C18	1.385338
C17	H34	1.083947
C18	C19	1.390754
C18	C21	1.505653
C19	H35	1.083215
C21	H37	1.093155
C21	H36	1.097569
C22	H39	1.094863
C22	H40	1.089081
C22	H41	1.095318

Solvation input


CPCM Dielectric	-0.04992507Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1048.35178774	Eh
Nuclear Repulsion	1868.05163449	Eh
Electronic Energy	-2916.40342224	Eh
One Electron Energy	-5139.22758147	Eh
Two Electron Energy	2222.82415924	Eh
Potential Energy	-2092.25432073	Eh
Kinetic Energy	1043.90253298	Eh
Virial Ratio	2.00426214
Dispersion correction	-0.021265835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.37578	-8.36270	-1.98692
y	-4.40007	3.15315	-1.24692
z	-1.19353	1.94229	0.74876
μ [Debye]			6.25887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35178774	Eh
Final Single Point Energy	-1048.37305358
CPCM Dielectric	-0.04992507	Eh
Nuclear Repulsion	1868.05163449	Eh
Dispersion correction	-0.021265835	Eh

Report data

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