imazamox_CONF45_octanol

Title:	imazamox_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430113
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_CONF45_octanol
O	3.597562	2.554577	0.277142
O	-5.368999	1.287107	0.243094
O	0.146400	-2.580865	0.774033
O	-0.327715	-2.788812	-1.404278
N	1.709203	-0.339348	-0.506547
N	1.434427	1.763676	0.207258
N	-1.296840	1.446453	0.116195
C	3.035729	0.255027	-0.430462
C	3.930464	-0.511964	0.571082
C	2.787299	1.680026	0.065002
C	3.652482	0.325442	-1.826648
C	3.337148	-0.536650	1.976413
C	4.227611	-1.930629	0.101426
C	0.878520	0.546269	-0.132143
C	-0.573462	0.352250	-0.060888
C	-1.149546	-0.909005	-0.206528
C	-2.530330	-0.990252	-0.203421
C	-3.296242	0.154656	-0.026285
C	-2.618449	1.356015	0.141688
C	-0.372352	-2.174845	-0.370755
C	-4.790736	0.044815	-0.026982
C	-6.775032	1.242916	0.226886
H	4.875028	0.040909	0.610121
H	3.683532	-0.661579	-2.285027
H	3.070981	0.974695	-2.482792
H	4.669550	0.715530	-1.777927
H	2.400734	-1.095432	2.011406
H	4.030299	-1.025074	2.662993
H	3.149704	0.461009	2.377599
H	3.312167	-2.509097	-0.031050
H	4.838384	-2.448089	0.842841
H	4.779656	-1.954781	-0.838144
H	0.913034	2.574360	0.510498
H	-3.016371	-1.952238	-0.323960
H	-3.152623	2.284018	0.298336
H	-5.117004	-0.342541	-1.003949
H	-5.094730	-0.706782	0.716517
H	0.637636	-3.409893	0.649532
H	-7.142610	2.244335	0.448958
H	-7.173813	0.553467	0.980370
H	-7.165939	0.940208	-0.751603

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	1.210937
O2	C22	1.406821
O2	C21	1.396645
O3	H38	0.971648
O3	C20	1.320793
O4	C20	1.202962
N5	C14	1.270642
N5	C8	1.455590
N6	C14	1.380690
N6	C10	1.362900
N6	H33	1.010452
N7	C15	1.323599
N7	C19	1.324945
C8	C10	1.528995
C8	C11	1.527965
C8	C9	1.546582
C9	H23	1.095168
C9	C12	1.525644
C9	C13	1.523642
C11	H26	1.090399
C11	H25	1.090962
C11	H24	1.088708
C12	H28	1.091058
C12	H27	1.091024
C12	H29	1.091517
C13	H32	1.090013
C13	H30	1.090969
C13	H31	1.091103
C14	C15	1.466619
C15	C16	1.394219
C16	C17	1.383176
C16	C20	1.494440
C17	C18	1.388817
C17	H34	1.084520
C18	C19	1.389562
C18	C21	1.498525
C19	H35	1.082160
C21	H37	1.100046
C21	H36	1.100436
C22	H39	1.089619
C22	H40	1.096405
C22	H41	1.096303

Solvation input


CPCM Dielectric	-0.04050611Eh
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	-1048.35356640	Eh
Nuclear Repulsion	1852.38846972	Eh
Electronic Energy	-2900.74203612	Eh
One Electron Energy	-5108.31935660	Eh
Two Electron Energy	2207.57732047	Eh
Potential Energy	-2092.26500749	Eh
Kinetic Energy	1043.91144109	Eh
Virial Ratio	2.00425527
Dispersion correction	-0.020428980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.67286	-5.44619	-2.77333
y	-4.83335	3.52211	-1.31125
z	2.69143	-1.91304	0.77839
μ [Debye]			8.04455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3535664	Eh
Final Single Point Energy	-1048.37399538
CPCM Dielectric	-0.04050611	Eh
Nuclear Repulsion	1852.38846972	Eh
Dispersion correction	-0.020428980	Eh

Report data

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