imazamox_CONF45_water

Title:	imazamox_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430095
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_water
O	3.611219	2.543807	0.292700
O	-5.372322	1.284484	0.249744
O	0.185215	-2.541627	0.796989
O	-0.345157	-2.814049	-1.362235
N	1.709110	-0.322905	-0.556501
N	1.446345	1.760630	0.221336
N	-1.292394	1.455815	0.104422
C	3.039053	0.260456	-0.452591
C	3.910297	-0.526290	0.556301
C	2.794784	1.673427	0.067900
C	3.687358	0.351792	-1.831784
C	3.313365	-0.532088	1.960414
C	4.176953	-1.953666	0.095314
C	0.882955	0.553172	-0.145463
C	-0.567593	0.360569	-0.066589
C	-1.143284	-0.902326	-0.199316
C	-2.523735	-0.987382	-0.194683
C	-3.291004	0.157501	-0.024669
C	-2.614601	1.359885	0.133780
C	-0.366504	-2.169139	-0.343918
C	-4.784397	0.041992	-0.022092
C	-6.781019	1.222890	0.224470
H	4.867301	0.004259	0.595364
H	3.740728	-0.628685	-2.301067
H	3.116399	1.005421	-2.492187
H	4.699507	0.748466	-1.751416
H	2.350065	-1.042887	1.989048
H	3.980284	-1.061471	2.641939
H	3.176986	0.470003	2.369787
H	3.252330	-2.524325	0.000150
H	4.803476	-2.465781	0.826553
H	4.700105	-1.995525	-0.859576
H	0.932041	2.566209	0.549041
H	-3.008557	-1.950886	-0.304435
H	-3.147648	2.288412	0.286284
H	-5.111069	-0.345030	-0.998069
H	-5.084085	-0.709529	0.721876
H	0.685444	-3.366789	0.680518
H	-7.162060	2.218696	0.446425
H	-7.172632	0.525825	0.973426
H	-7.158531	0.916586	-0.757202

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	1.214357
O2	C22	1.410269
O2	C21	1.401191
O3	H38	0.971950
O3	C20	1.320913
O4	C20	1.205543
N5	C14	1.272397
N5	C8	1.455972
N6	C14	1.381993
N6	C10	1.359939
N6	H33	1.010375
N7	C15	1.324441
N7	C19	1.326007
C8	C10	1.525472
C8	C11	1.526701
C8	C9	1.547869
C9	H23	1.094927
C9	C12	1.525744
C9	C13	1.523488
C11	H26	1.090071
C11	H25	1.090577
C11	H24	1.088306
C12	H28	1.090644
C12	H27	1.090726
C12	H29	1.091042
C13	H32	1.089612
C13	H30	1.090704
C13	H31	1.090644
C14	C15	1.465403
C15	C16	1.394253
C16	C17	1.383077
C16	C20	1.493021
C17	C18	1.388655
C17	H34	1.084176
C18	C19	1.388652
C18	C21	1.497856
C19	H35	1.081461
C21	H37	1.099129
C21	H36	1.099560
C22	H39	1.089076
C22	H40	1.095534
C22	H41	1.095453

Solvation input


CPCM Dielectric	-0.04960692Eh
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	-1048.35189825	Eh
Nuclear Repulsion	1853.70937740	Eh
Electronic Energy	-2902.06127565	Eh
One Electron Energy	-5110.97706730	Eh
Two Electron Energy	2208.91579165	Eh
Potential Energy	-2092.25009515	Eh
Kinetic Energy	1043.89819690	Eh
Virial Ratio	2.00426641
Dispersion correction	-0.020539197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60470	-5.47060	-2.86590
y	-4.88363	3.47702	-1.40662
z	2.68040	-1.81874	0.86166
μ [Debye]			8.40502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35189825	Eh
Final Single Point Energy	-1048.37243745
CPCM Dielectric	-0.04960692	Eh
Nuclear Repulsion	1853.7093774	Eh
Dispersion correction	-0.020539197	Eh

Report data

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