imazamox_CONF23_octanol

Title:	imazamox_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430119
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_CONF23_octanol
O	3.551139	2.555205	-0.009134
O	-5.503300	1.176017	0.352454
O	-0.128125	-2.923234	0.279859
O	-0.301225	-2.323029	-1.870115
N	1.661300	-0.427177	-0.278639
N	1.388606	1.762479	0.089063
N	-1.316637	1.388138	0.429566
C	2.987072	0.169789	-0.307342
C	3.882022	-0.417046	0.809667
C	2.740319	1.657417	-0.057816
C	3.604526	-0.000843	-1.694579
C	3.342012	-0.118011	2.204960
C	4.092201	-1.916609	0.639780
C	0.830765	0.508561	-0.057152
C	-0.619049	0.322216	0.059234
C	-1.213492	-0.910751	-0.192660
C	-2.586649	-1.010943	-0.032685
C	-3.320964	0.093281	0.371890
C	-2.624948	1.279300	0.585212
C	-0.468876	-2.105838	-0.699288
C	-4.805621	-0.010880	0.606458
C	-5.620341	1.478883	-1.019580
H	4.851485	0.082118	0.707224
H	4.615907	0.405997	-1.715866
H	3.650759	-1.052841	-1.970555
H	3.014999	0.513352	-2.454960
H	2.356739	-0.560495	2.363583
H	4.008523	-0.538290	2.959751
H	3.270922	0.951235	2.412772
H	4.561674	-2.171840	-0.310265
H	3.149317	-2.461587	0.707168
H	4.745956	-2.291432	1.429050
H	0.867556	2.610256	0.264970
H	-3.088661	-1.951604	-0.230310
H	-3.146000	2.178766	0.892358
H	-5.206083	-0.846858	0.016937
H	-4.978480	-0.257237	1.658245
H	0.319577	-3.708125	-0.075540
H	-4.653605	1.673480	-1.496725
H	-6.227575	2.379424	-1.107488
H	-6.115714	0.672364	-1.572449

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	1.210711
O2	C22	1.409930
O2	C21	1.399999
O3	C20	1.320218
O3	H38	0.970979
O4	C20	1.202545
N5	C14	1.270610
N5	C8	1.454257
N6	C14	1.380172
N6	H33	1.010526
N6	C10	1.363723
N7	C15	1.326637
N7	C19	1.322025
C8	C11	1.528002
C8	C10	1.528459
C8	C9	1.546939
C9	C12	1.525738
C9	C13	1.523721
C9	H23	1.095225
C11	H26	1.090925
C11	H24	1.090350
C11	H25	1.088577
C12	H28	1.091137
C12	H27	1.091658
C12	H29	1.091571
C13	H30	1.090015
C13	H31	1.091134
C13	H32	1.091254
C14	C15	1.466367
C15	C16	1.391769
C16	C17	1.386070
C16	C20	1.496448
C17	C18	1.386438
C17	H34	1.084396
C18	C19	1.391613
C18	C21	1.506678
C19	H35	1.083916
C21	H37	1.093996
C21	H36	1.098528
C22	H39	1.095497
C22	H40	1.089695
C22	H41	1.096144

Solvation input


CPCM Dielectric	-0.04101279Eh
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	-1048.35273410	Eh
Nuclear Repulsion	1862.32148583	Eh
Electronic Energy	-2910.67421993	Eh
One Electron Energy	-5127.95275918	Eh
Two Electron Energy	2217.27853925	Eh
Potential Energy	-2092.26443462	Eh
Kinetic Energy	1043.91170052	Eh
Virial Ratio	2.00425422
Dispersion correction	-0.020745166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.90269	-8.06502	-2.16233
y	-3.97617	2.51623	-1.45993
z	2.27733	-1.81287	0.46446
μ [Debye]			6.73591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3527341	Eh
Final Single Point Energy	-1048.37347927
CPCM Dielectric	-0.04101279	Eh
Nuclear Repulsion	1862.32148583	Eh
Dispersion correction	-0.020745166	Eh

Report data

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