imazamox_CONF30_water

Title:	imazamox_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430100
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_CONF30_water
O	3.623115	2.548121	0.229683
O	-5.359826	1.257739	0.346689
O	-0.222707	-2.424318	-1.804560
O	0.011693	-2.857886	0.380187
N	1.726654	-0.360836	-0.471497
N	1.454168	1.779095	0.126439
N	-1.280002	1.448789	0.132813
C	3.057135	0.214540	-0.349395
C	3.856016	-0.504697	0.764892
C	2.807498	1.668266	0.042218
C	3.778785	0.185156	-1.694261
C	3.219160	-0.334176	2.141420
C	4.049848	-1.985749	0.462958
C	0.893347	0.552121	-0.171470
C	-0.558316	0.366149	-0.115913
C	-1.134171	-0.889448	-0.301623
C	-2.511171	-0.986755	-0.223540
C	-3.275385	0.143572	0.035921
C	-2.599792	1.344670	0.207111
C	-0.352724	-2.145166	-0.520764
C	-4.764148	0.008731	0.127467
C	-6.763814	1.166579	0.442305
H	4.839569	-0.024008	0.782343
H	3.853237	-0.832112	-2.073561
H	3.246764	0.778911	-2.438502
H	4.786893	0.587590	-1.594065
H	3.167125	0.708005	2.459055
H	2.211427	-0.751396	2.176684
H	3.812290	-0.860961	2.889979
H	4.673276	-2.438966	1.234945
H	4.543878	-2.161936	-0.492090
H	3.098771	-2.519095	0.455529
H	0.934329	2.609387	0.373450
H	-2.996315	-1.946949	-0.359081
H	-3.131109	2.263630	0.414390
H	-5.137584	-0.450996	-0.798565
H	-5.007277	-0.692801	0.938357
H	0.252038	-3.264208	-1.922374
H	-7.152791	2.170603	0.606326
H	-7.075641	0.531437	1.278685
H	-7.209907	0.766238	-0.474695

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	1.214298
O2	C22	1.410190
O2	C21	1.401039
O3	C20	1.320213
O3	H38	0.971946
O4	C20	1.205190
N5	C14	1.271970
N5	C8	1.454698
N6	C14	1.381570
N6	C10	1.360470
N6	H33	1.010263
N7	C15	1.324690
N7	C19	1.325974
C8	C10	1.526106
C8	C11	1.526534
C8	C9	1.548273
C9	H23	1.094871
C9	C12	1.526267
C9	C13	1.523893
C11	H26	1.090080
C11	H25	1.090636
C11	H24	1.088231
C12	H29	1.090709
C12	H28	1.091257
C12	H27	1.090752
C13	H31	1.089598
C13	H32	1.090441
C13	H30	1.090886
C14	C15	1.464581
C15	C16	1.393779
C16	C17	1.382640
C16	C20	1.495162
C17	C18	1.388878
C17	H34	1.084301
C18	C19	1.388657
C18	C21	1.497658
C19	H35	1.081550
C21	H37	1.099455
C21	H36	1.099245
C22	H39	1.089160
C22	H40	1.095524
C22	H41	1.095519

Solvation input


CPCM Dielectric	-0.04926510Eh
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	-1048.35121194	Eh
Nuclear Repulsion	1852.22708345	Eh
Electronic Energy	-2900.57829539	Eh
One Electron Energy	-5108.34577614	Eh
Two Electron Energy	2207.76748074	Eh
Potential Energy	-2092.25046786	Eh
Kinetic Energy	1043.89925591	Eh
Virial Ratio	2.00426474
Dispersion correction	-0.020245716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95963	-5.16154	-3.20191
y	-4.99256	3.59895	-1.39361
z	3.39814	-4.30393	-0.90579
μ [Debye]			9.16981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35121194	Eh
Final Single Point Energy	-1048.37145766
CPCM Dielectric	-0.0492651	Eh
Nuclear Repulsion	1852.22708345	Eh
Dispersion correction	-0.020245716	Eh

Report data

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