imazamox_CONF50_water

Title:	imazamox_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430091
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_CONF50_water
O	3.703555	2.375457	0.223789
O	-5.339991	0.519624	-0.760844
O	-0.579601	-2.477344	-1.533579
O	-0.090625	-2.755684	0.636296
N	1.617484	-0.395418	-0.515023
N	1.510586	1.690819	0.285765
N	-1.225345	1.541221	0.398917
C	2.985006	0.107401	-0.464727
C	3.800607	-0.786560	0.505757
C	2.842507	1.534724	0.056718
C	3.573746	0.133065	-1.871868
C	5.288732	-0.456729	0.540754
C	3.227901	-0.778199	1.920626
C	0.862362	0.523764	-0.064110
C	-0.590713	0.414676	0.099472
C	-1.251128	-0.801055	-0.052444
C	-2.629999	-0.814072	0.090197
C	-3.300366	0.359379	0.400292
C	-2.539437	1.511336	0.547554
C	-0.545763	-2.101216	-0.268221
C	-4.791104	0.395262	0.533132
C	-6.750584	0.538725	-0.735589
H	3.695400	-1.799401	0.103660
H	3.693122	-0.882496	-2.249415
H	2.922267	0.677408	-2.555201
H	4.547962	0.618028	-1.885510
H	5.758350	-0.528958	-0.439617
H	5.484216	0.540363	0.936981
H	5.799043	-1.167722	1.192538
H	3.758947	-1.502752	2.539381
H	2.171886	-1.047201	1.948323
H	3.344314	0.195787	2.402799
H	1.056141	2.524712	0.631035
H	-3.181556	-1.740730	-0.018972
H	-3.016970	2.450878	0.801964
H	-5.144640	-0.521351	1.021503
H	-5.090123	1.237235	1.170158
H	-0.163884	-3.348487	-1.641874
H	-7.166015	-0.385116	-0.317804
H	-7.101557	0.641185	-1.761901
H	-7.139012	1.380311	-0.151145

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	1.214968
O2	C21	1.411069
O2	C22	1.410948
O3	C20	1.320511
O3	H38	0.971308
O4	C20	1.205666
N5	C14	1.272174
N5	C8	1.457900
N6	C14	1.380081
N6	H33	1.010499
N6	C10	1.360456
N7	C15	1.327226
N7	C19	1.322809
C8	C11	1.525555
C8	C10	1.526257
C8	C9	1.551196
C9	C12	1.524641
C9	H23	1.094805
C9	C13	1.526406
C11	H26	1.088335
C11	H25	1.089806
C11	H24	1.090026
C12	H29	1.091215
C12	H27	1.089443
C12	H28	1.090597
C13	H30	1.090800
C13	H31	1.090090
C13	H32	1.093019
C14	C15	1.466317
C15	C16	1.391843
C16	C20	1.494830
C16	C17	1.386290
C17	H34	1.083895
C17	C18	1.386556
C18	C21	1.497075
C18	C19	1.388418
C19	H35	1.084205
C21	H37	1.097330
C21	H36	1.097120
C22	H41	1.095773
C22	H40	1.089494
C22	H39	1.095723

Solvation input


CPCM Dielectric	-0.05044212Eh
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	-1048.35110253	Eh
Nuclear Repulsion	1847.38619116	Eh
Electronic Energy	-2895.73729370	Eh
One Electron Energy	-5098.71498728	Eh
Two Electron Energy	2202.97769359	Eh
Potential Energy	-2092.24934420	Eh
Kinetic Energy	1043.89824166	Eh
Virial Ratio	2.00426561
Dispersion correction	-0.020126889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.16612	-7.32997	-3.16385
y	-2.33772	1.53508	-0.80264
z	1.83242	-1.92870	-0.09628
μ [Debye]			8.30023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35110253	Eh
Final Single Point Energy	-1048.37122942
CPCM Dielectric	-0.05044212	Eh
Nuclear Repulsion	1847.38619116	Eh
Dispersion correction	-0.020126889	Eh

Report data

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