imazamox_CONF48_water

Title:	imazamox_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430092
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_CONF48_water
O	3.622215	2.559415	0.156886
O	-5.339008	1.245823	0.491566
O	-0.017092	-2.827014	0.258409
O	-0.199446	-2.402766	-1.934521
N	1.735821	-0.384374	-0.411491
N	1.455855	1.778870	0.088845
N	-1.267110	1.431875	0.194601
C	3.064237	0.199778	-0.316584
C	3.873129	-0.461353	0.825101
C	2.809891	1.668738	0.010260
C	3.779813	0.110274	-1.662272
C	3.220415	-0.261686	2.190207
C	4.110577	-1.945277	0.572365
C	0.898970	0.539664	-0.160108
C	-0.554195	0.359303	-0.115753
C	-1.141569	-0.877369	-0.376591
C	-2.519335	-0.967472	-0.304454
C	-3.273343	0.150647	0.027403
C	-2.587015	1.333953	0.266992
C	-0.375163	-2.095643	-0.782689
C	-4.764243	0.027657	0.104802
C	-6.744578	1.163378	0.573441
H	4.843431	0.046061	0.832842
H	3.848566	-0.922989	-1.996499
H	3.246627	0.673050	-2.429317
H	4.789921	0.511960	-1.584782
H	2.232645	-0.723423	2.238965
H	3.832810	-0.725647	2.964457
H	3.116229	0.790148	2.462409
H	4.699070	-2.368537	1.387570
H	4.660181	-2.133825	-0.349482
H	3.171409	-2.498842	0.525298
H	0.931530	2.617563	0.295244
H	-3.013014	-1.912275	-0.502802
H	-3.111975	2.242707	0.528131
H	-5.145364	-0.296206	-0.874021
H	-5.019392	-0.772675	0.813420
H	0.460198	-3.620609	-0.033126
H	-7.120129	2.137560	0.882147
H	-7.067349	0.417788	1.308263
H	-7.194950	0.906953	-0.391648

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	1.214362
O2	C22	1.410364
O2	C21	1.401381
O3	H38	0.970871
O3	C20	1.321743
O4	C20	1.204956
N5	C14	1.271754
N5	C8	1.454280
N6	C14	1.381206
N6	C10	1.360779
N6	H33	1.010407
N7	C15	1.324756
N7	C19	1.325511
C8	C10	1.526225
C8	C11	1.526740
C8	C9	1.547529
C9	H23	1.094995
C9	C12	1.526243
C9	C13	1.523905
C11	H26	1.089805
C11	H25	1.090579
C11	H24	1.088148
C12	H28	1.090757
C12	H27	1.091452
C12	H29	1.091468
C13	H31	1.089687
C13	H32	1.091186
C13	H30	1.090886
C14	C15	1.464987
C15	C16	1.393701
C16	C17	1.382592
C16	C20	1.495488
C17	C18	1.388829
C17	H34	1.084303
C18	C19	1.388763
C18	C21	1.497965
C19	H35	1.081485
C21	H37	1.098987
C21	H36	1.099197
C22	H39	1.088746
C22	H40	1.095467
C22	H41	1.095438

Solvation input


CPCM Dielectric	-0.04973004Eh
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	-1048.35128291	Eh
Nuclear Repulsion	1850.93167131	Eh
Electronic Energy	-2899.28295422	Eh
One Electron Energy	-5105.56868156	Eh
Two Electron Energy	2206.28572734	Eh
Potential Energy	-2092.24860808	Eh
Kinetic Energy	1043.89732518	Eh
Virial Ratio	2.00426666
Dispersion correction	-0.020181018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.25673	-5.28937	-3.03265
y	-5.19743	3.48590	-1.71153
z	5.79536	-4.98015	0.81521
μ [Debye]			9.09056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35128291	Eh
Final Single Point Energy	-1048.37146393
CPCM Dielectric	-0.04973004	Eh
Nuclear Repulsion	1850.93167131	Eh
Dispersion correction	-0.020181018	Eh

Report data

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