imazamox_CONF36_water

Title:	imazamox_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430098
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_water
O	3.558110	2.405779	0.565031
O	-5.398004	1.238601	0.390079
O	0.048134	-2.767665	0.335730
O	-0.400181	-2.613035	-1.853571
N	1.672319	-0.371315	-0.578328
N	1.406948	1.610225	0.426615
N	-1.318096	1.349929	0.281810
C	3.006024	0.191257	-0.393717
C	3.820753	-0.752927	0.528025
C	2.755571	1.545709	0.261797
C	3.667853	0.393860	-1.753097
C	5.293295	-0.374282	0.643660
C	3.199615	-0.884210	1.915729
C	0.842828	0.459117	-0.086010
C	-0.611232	0.280148	-0.051805
C	-1.209139	-0.934839	-0.380601
C	-2.591245	-0.994806	-0.391043
C	-3.338922	0.123782	-0.047800
C	-2.641346	1.275729	0.292758
C	-0.452061	-2.172859	-0.732735
C	-4.834544	0.038476	-0.063572
C	-6.807668	1.209066	0.360266
H	3.768733	-1.730881	0.038941
H	3.021300	0.964756	-2.419570
H	4.607483	0.934978	-1.658306
H	3.874497	-0.569296	-2.219968
H	5.802526	-1.098651	1.281513
H	5.803748	-0.382301	-0.318853
H	5.436753	0.608299	1.094586
H	3.726950	-1.649608	2.486489
H	2.150308	-1.178080	1.880163
H	3.274586	0.045280	2.485356
H	0.890295	2.384294	0.820258
H	-3.092471	-1.920638	-0.650449
H	-3.159259	2.179551	0.583484
H	-5.165572	-0.191709	-1.086353
H	-5.151834	-0.809079	0.559872
H	0.519182	-3.578673	0.083139
H	-7.169630	2.167950	0.727913
H	-7.213060	0.416700	0.998916
H	-7.191035	1.058190	-0.654745

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	1.214800
O2	C22	1.410289
O2	C21	1.401280
O3	H38	0.971299
O3	C20	1.321214
O4	C20	1.205288
N5	C14	1.272812
N5	C8	1.459225
N6	C14	1.380603
N6	C10	1.360188
N6	H33	1.010479
N7	C15	1.324910
N7	C19	1.325374
C8	C10	1.525439
C8	C11	1.525444
C8	C9	1.550766
C9	C12	1.524836
C9	H23	1.094670
C9	C13	1.526031
C11	H25	1.088439
C11	H24	1.090018
C11	H26	1.090110
C12	H27	1.091276
C12	H28	1.089522
C12	H29	1.090587
C13	H32	1.092725
C13	H30	1.090726
C13	H31	1.090261
C14	C15	1.465432
C15	C16	1.393482
C16	C17	1.383446
C16	C20	1.493271
C17	C18	1.388552
C17	H34	1.084290
C18	C19	1.389091
C18	C21	1.498136
C19	H35	1.081503
C21	H37	1.098956
C21	H36	1.099384
C22	H39	1.088871
C22	H40	1.095473
C22	H41	1.095437

Solvation input


CPCM Dielectric	-0.04915482Eh
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	-1048.35130189	Eh
Nuclear Repulsion	1844.50050638	Eh
Electronic Energy	-2892.85180828	Eh
One Electron Energy	-5092.68776777	Eh
Two Electron Energy	2199.83595949	Eh
Potential Energy	-2092.24447193	Eh
Kinetic Energy	1043.89317004	Eh
Virial Ratio	2.00427068
Dispersion correction	-0.020111906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67788	-7.62094	-2.94306
y	-2.15338	0.57443	-1.57895
z	3.88646	-3.24334	0.64312
μ [Debye]			8.64520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35130189	Eh
Final Single Point Energy	-1048.3714138
CPCM Dielectric	-0.04915482	Eh
Nuclear Repulsion	1844.50050638	Eh
Dispersion correction	-0.020111906	Eh

Report data

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