imazamox_CONF1_water

Title:	imazamox_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430109
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_CONF1_water
O	3.798909	2.391308	0.220851
O	-5.477075	-0.260549	0.161112
O	-0.496140	-2.375316	-1.602114
O	-0.321070	-2.496938	0.628592
N	1.636302	-0.334735	-0.441389
N	1.566290	1.846941	0.056652
N	-1.181834	1.815525	-0.115859
C	3.013738	0.105372	-0.284295
C	3.689507	-0.636408	0.894103
C	2.902755	1.593219	0.036364
C	3.780118	-0.056808	-1.594148
C	2.969357	-0.395711	2.217499
C	3.813418	-2.133007	0.637609
C	0.892372	0.671961	-0.215020
C	-0.571907	0.643096	-0.230571
C	-1.269831	-0.554820	-0.361306
C	-2.653972	-0.502881	-0.409278
C	-3.298066	0.720888	-0.300624
C	-2.504047	1.848671	-0.138261
C	-0.611640	-1.897787	-0.376451
C	-4.796139	0.842271	-0.380444
C	-5.407619	-0.318384	1.571127
H	4.697370	-0.215128	0.970159
H	3.759023	-1.091021	-1.931484
H	3.344647	0.558651	-2.382320
H	4.820882	0.240912	-1.466119
H	3.492279	-0.914516	3.021781
H	2.930466	0.658304	2.497063
H	1.947815	-0.779698	2.194898
H	4.379209	-2.361332	-0.265051
H	2.834249	-2.606718	0.553755
H	4.335437	-2.605716	1.470565
H	1.128358	2.739900	0.234380
H	-3.225522	-1.416761	-0.517243
H	-2.962932	2.824304	-0.022866
H	-5.109747	1.779717	0.096780
H	-5.090132	0.906757	-1.431312
H	-0.106508	-3.265411	-1.586821
H	-4.385883	-0.459373	1.937858
H	-6.005556	-1.168566	1.896280
H	-5.812809	0.588955	2.031725

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	1.214114
O2	C21	1.404695
O2	C22	1.412909
O3	C20	1.320464
O3	H38	0.971759
O4	C20	1.205622
N5	C14	1.272050
N5	C8	1.454546
N6	C14	1.381502
N6	C10	1.360487
N6	H33	1.010320
N7	C19	1.322818
N7	C15	1.326559
C8	C10	1.526050
C8	C11	1.526223
C8	C9	1.547748
C9	H23	1.095011
C9	C12	1.525755
C9	C13	1.523467
C11	H26	1.090054
C11	H25	1.090706
C11	H24	1.088043
C12	H27	1.090631
C12	H29	1.091561
C12	H28	1.091154
C13	H30	1.089517
C13	H31	1.090965
C13	H32	1.090767
C14	C15	1.464646
C15	C16	1.392549
C16	C20	1.495662
C16	C17	1.385946
C17	H34	1.083283
C17	C18	1.387182
C18	C19	1.388785
C18	C21	1.505101
C19	H35	1.084321
C21	H37	1.093121
C21	H36	1.097678
C22	H39	1.094675
C22	H40	1.089065
C22	H41	1.095260

Solvation input


CPCM Dielectric	-0.04909910Eh
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	-1048.35147222	Eh
Nuclear Repulsion	1871.98680610	Eh
Electronic Energy	-2920.33827832	Eh
One Electron Energy	-5147.53751640	Eh
Two Electron Energy	2227.19923808	Eh
Potential Energy	-2092.25545374	Eh
Kinetic Energy	1043.90398152	Eh
Virial Ratio	2.00426044
Dispersion correction	-0.021094503	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.06158	-7.47610	-2.41452
y	-5.92421	5.81030	-0.11391
z	6.62265	-7.18577	-0.56312
μ [Debye]			6.30856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35147222	Eh
Final Single Point Energy	-1048.37256673
CPCM Dielectric	-0.0490991	Eh
Nuclear Repulsion	1871.9868061	Eh
Dispersion correction	-0.021094503	Eh

Report data

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