imazamox_CONF3_octanol

Title:	imazamox_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430117
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_CONF3_octanol
O	3.563805	2.544067	0.081522
O	-5.507187	1.203716	0.130201
O	-0.347246	-2.461725	-1.564361
O	-0.043361	-2.855279	0.618886
N	1.636504	-0.389198	-0.392821
N	1.393203	1.771210	0.133300
N	-1.329612	1.449853	0.309615
C	2.969398	0.192027	-0.386510
C	3.853153	-0.491472	0.683907
C	2.742675	1.660886	-0.027314
C	3.582532	0.117359	-1.783500
C	3.304087	-0.304634	2.095721
C	4.051056	-1.974707	0.395238
C	0.820397	0.535091	-0.087207
C	-0.627128	0.353416	0.054967
C	-1.213877	-0.903236	-0.058491
C	-2.588614	-0.991112	0.100050
C	-3.329212	0.148645	0.370883
C	-2.638311	1.353419	0.463641
C	-0.439167	-2.163756	-0.282400
C	-4.816800	0.078163	0.597708
C	-5.580147	1.269425	-1.276194
H	4.827293	0.006140	0.628809
H	4.598715	0.512419	-1.776631
H	3.615968	-0.911421	-2.137583
H	2.998615	0.694368	-2.501992
H	3.230227	0.744451	2.387860
H	2.318835	-0.760086	2.211599
H	3.966595	-0.784167	2.817978
H	4.509275	-2.158875	-0.576421
H	3.105383	-2.517594	0.431779
H	4.710441	-2.413037	1.146214
H	0.884385	2.609853	0.375768
H	-3.085199	-1.951109	0.012876
H	-3.164914	2.278211	0.669647
H	-5.207878	-0.847020	0.153237
H	-5.008619	0.017443	1.672809
H	0.138637	-3.294225	-1.684287
H	-4.598125	1.386040	-1.747676
H	-6.184978	2.137828	-1.535760
H	-6.055967	0.377436	-1.700186

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	1.210830
O2	C22	1.409818
O2	C21	1.400738
O3	C20	1.319340
O3	H38	0.971350
O4	C20	1.202989
N5	C14	1.270331
N5	C8	1.454121
N6	C14	1.380116
N6	C10	1.363467
N6	H33	1.010450
N7	C15	1.326840
N7	C19	1.321256
C8	C10	1.529043
C8	C11	1.527445
C8	C9	1.547251
C9	H23	1.095264
C9	C12	1.526303
C9	C13	1.523969
C11	H24	1.090297
C11	H26	1.090930
C11	H25	1.088522
C12	H29	1.091111
C12	H28	1.091598
C12	H27	1.091503
C13	H30	1.089956
C13	H31	1.091036
C13	H32	1.091278
C14	C15	1.465793
C15	C16	1.391518
C16	C17	1.386636
C16	C20	1.496403
C17	C18	1.385959
C17	H34	1.084339
C18	C19	1.391915
C18	C21	1.506431
C19	H35	1.083969
C21	H37	1.093766
C21	H36	1.098390
C22	H39	1.095564
C22	H40	1.089642
C22	H41	1.096275

Solvation input


CPCM Dielectric	-0.04057228Eh
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	-1048.35278178	Eh
Nuclear Repulsion	1866.21007554	Eh
Electronic Energy	-2914.56285731	Eh
One Electron Energy	-5135.80586454	Eh
Two Electron Energy	2221.24300723	Eh
Potential Energy	-2092.27182728	Eh
Kinetic Energy	1043.91904550	Eh
Virial Ratio	2.00424720
Dispersion correction	-0.020959200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.62626	-7.94412	-2.31785
y	-4.35627	3.20473	-1.15154
z	-0.98207	-0.11462	-1.09670
μ [Debye]			7.14478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35278178	Eh
Final Single Point Energy	-1048.37374098
CPCM Dielectric	-0.04057228	Eh
Nuclear Repulsion	1866.21007554	Eh
Dispersion correction	-0.020959200	Eh

Report data

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