imazamox_CONF36_octanol

Title:	imazamox_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430115
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_CONF36_octanol
O	3.555350	2.407518	0.571261
O	-5.394058	1.233540	0.383144
O	0.046763	-2.772669	0.313611
O	-0.380116	-2.590996	-1.876164
N	1.669628	-0.378905	-0.547506
N	1.401112	1.619540	0.417774
N	-1.324339	1.347628	0.280991
C	3.003085	0.186962	-0.376637
C	3.827906	-0.752627	0.540135
C	2.754263	1.551665	0.266613
C	3.646500	0.376872	-1.747799
C	5.298848	-0.366247	0.645949
C	3.213817	-0.887801	1.930199
C	0.839478	0.462407	-0.081107
C	-0.615402	0.280729	-0.053545
C	-1.208449	-0.935324	-0.389212
C	-2.590582	-0.996535	-0.400783
C	-3.340953	0.119611	-0.053996
C	-2.646725	1.273660	0.289778
C	-0.443768	-2.167260	-0.752318
C	-4.837279	0.034668	-0.068356
C	-6.800621	1.217389	0.366070
H	3.774466	-1.731452	0.051495
H	2.989273	0.939537	-2.411773
H	4.587454	0.919952	-1.674082
H	3.843167	-0.591640	-2.208845
H	5.817253	-1.086841	1.280651
H	5.803285	-0.373849	-0.319975
H	5.440625	0.617669	1.092868
H	3.756174	-1.641268	2.503469
H	2.170884	-1.203925	1.896739
H	3.271017	0.044459	2.496960
H	0.881730	2.398267	0.798647
H	-3.089375	-1.922445	-0.665444
H	-3.168543	2.175711	0.581195
H	-5.170016	-0.198345	-1.091047
H	-5.154158	-0.812790	0.557281
H	0.532920	-3.572142	0.054580
H	-7.149290	2.181457	0.734794
H	-7.211149	0.431562	1.010977
H	-7.197662	1.069076	-0.645007

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	1.211212
O2	C22	1.406759
O2	C21	1.396835
O3	H38	0.970877
O3	C20	1.320358
O4	C20	1.202761
N5	C14	1.270623
N5	C8	1.458598
N6	C14	1.379591
N6	C10	1.363259
N6	H33	1.010563
N7	C15	1.323926
N7	C19	1.324482
C8	C10	1.529084
C8	C11	1.526478
C8	C9	1.550364
C9	C12	1.524518
C9	H23	1.095319
C9	C13	1.525666
C11	H25	1.088928
C11	H24	1.090596
C11	H26	1.090531
C12	H27	1.091259
C12	H28	1.089736
C12	H29	1.089921
C13	H32	1.092519
C13	H30	1.091101
C13	H31	1.090304
C14	C15	1.466439
C15	C16	1.393973
C16	C17	1.383536
C16	C20	1.494741
C17	C18	1.388920
C17	H34	1.084504
C18	C19	1.389950
C18	C21	1.498804
C19	H35	1.082088
C21	H37	1.100009
C21	H36	1.100412
C22	H39	1.089474
C22	H40	1.096340
C22	H41	1.096319

Solvation input


CPCM Dielectric	-0.03997001Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1048.35257750	Eh
Nuclear Repulsion	1844.58479935	Eh
Electronic Energy	-2892.93737686	Eh
One Electron Energy	-5092.81024267	Eh
Two Electron Energy	2199.87286582	Eh
Potential Energy	-2092.26583121	Eh
Kinetic Energy	1043.91325370	Eh
Virial Ratio	2.00425258
Dispersion correction	-0.020102980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66655	-7.47378	-2.80723
y	-2.16912	0.72685	-1.44228
z	3.91163	-3.33017	0.58146
μ [Debye]			8.15707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3525775	Eh
Final Single Point Energy	-1048.37268048
CPCM Dielectric	-0.03997001	Eh
Nuclear Repulsion	1844.58479935	Eh
Dispersion correction	-0.020102980	Eh

Report data

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