imazamox_CONF9_gas

Title:	imazamox_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430128
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_CONF9_gas
O	3.495476	2.414656	0.457190
O	-5.522102	1.252414	0.071660
O	0.073241	-2.766454	0.507851
O	-0.620496	-2.709836	-1.620698
N	1.574952	-0.426592	-0.456243
N	1.340844	1.600514	0.462546
N	-1.366852	1.309321	0.520791
C	2.906443	0.163014	-0.400539
C	3.818349	-0.741382	0.463653
C	2.693494	1.547766	0.228031
C	3.433632	0.325381	-1.825579
C	5.275648	-0.290688	0.480188
C	3.291581	-0.894315	1.888158
C	0.769156	0.420346	0.038006
C	-0.681197	0.232121	0.158363
C	-1.293512	-0.983582	-0.135571
C	-2.678230	-1.030499	-0.088319
C	-3.402922	0.085794	0.297381
C	-2.682589	1.236755	0.602186
C	-0.554447	-2.222855	-0.529784
C	-4.905788	0.051194	0.421713
C	-5.509464	1.510617	-1.309235
H	3.770246	-1.723800	-0.019497
H	3.623695	-0.653074	-2.266929
H	2.703247	0.837709	-2.451538
H	4.354810	0.904675	-1.840692
H	5.721273	-0.286744	-0.514035
H	5.388550	0.707040	0.901887
H	5.863879	-0.977155	1.090888
H	3.337430	0.047556	2.438884
H	3.903248	-1.611763	2.436814
H	2.265144	-1.258942	1.910159
H	0.826587	2.379406	0.841230
H	-3.192780	-1.949057	-0.347335
H	-3.196670	2.139482	0.911883
H	-5.298088	-0.792992	-0.165747
H	-5.174261	-0.141090	1.464427
H	0.578580	-3.529070	0.196104
H	-6.055758	2.437759	-1.473557
H	-6.003771	0.712631	-1.876800
H	-4.496671	1.632063	-1.709532

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	1.202991
O2	C22	1.404884
O2	C21	1.394744
O3	H38	0.966508
O3	C20	1.328976
O4	C20	1.196498
N5	C14	1.269210
N5	C8	1.457260
N6	C14	1.378353
N6	C10	1.373842
N6	H33	1.007241
N7	C15	1.327342
N7	C19	1.320248
C8	C10	1.535573
C8	C11	1.528081
C8	C9	1.548009
C9	C12	1.525490
C9	H23	1.095853
C9	C13	1.526462
C11	H26	1.088292
C11	H25	1.089847
C11	H24	1.090086
C12	H29	1.090966
C12	H27	1.089530
C12	H28	1.089054
C13	H30	1.092027
C13	H31	1.090822
C13	H32	1.089500
C14	C15	1.467460
C15	C16	1.392573
C16	C17	1.386318
C16	C20	1.495800
C17	C18	1.385660
C17	H34	1.084251
C18	C19	1.391581
C18	C21	1.508397
C19	H35	1.084024
C21	H37	1.093757
C21	H36	1.100754
C22	H41	1.095781
C22	H39	1.088591
C22	H40	1.096928

Total SCF energy

	Value	Units
Total Energy	-1048.32267084	Eh
Nuclear Repulsion	1858.89103733	Eh
Electronic Energy	-2907.21370817	Eh
One Electron Energy	-5120.71850868	Eh
Two Electron Energy	2213.50480050	Eh
Potential Energy	-2092.31500237	Eh
Kinetic Energy	1043.99233153	Eh
Virial Ratio	2.00414787
Dispersion correction	-0.020807885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61486	-10.02585	-1.41099
y	-0.92888	0.16469	-0.76420
z	-0.51021	0.73096	0.22075
μ [Debye]			4.11710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32267084	Eh
Final Single Point Energy	-1048.34347872
Nuclear Repulsion	1858.89103733	Eh
Dispersion correction	-0.020807885	Eh

Report data

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