imazamox_CONF38_gas

Title:	imazamox_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430134
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_CONF38_gas
O	3.813930	2.295927	0.270859
O	-5.409801	-0.356513	0.071757
O	-0.141527	-2.393097	0.807009
O	-0.788527	-2.634359	-1.323160
N	1.622017	-0.396350	-0.465463
N	1.582263	1.723280	0.251194
N	-1.146425	1.733686	0.174205
C	3.008130	0.049363	-0.400201
C	3.776659	-0.860141	0.589332
C	2.928006	1.503267	0.085529
C	3.607337	0.014418	-1.804818
C	5.276247	-0.584536	0.629059
C	3.188308	-0.804835	1.996850
C	0.897690	0.574601	-0.086694
C	-0.568140	0.553744	-0.013437
C	-1.300985	-0.619095	-0.174061
C	-2.684643	-0.526128	-0.195956
C	-3.293145	0.704531	-0.007588
C	-2.463189	1.802155	0.191069
C	-0.690352	-1.974616	-0.329959
C	-4.783145	0.881908	-0.025696
C	-6.806590	-0.274027	0.029217
H	3.626116	-1.874470	0.203476
H	3.692634	-1.016109	-2.149120
H	2.971995	0.550214	-2.509690
H	4.592173	0.477109	-1.822605
H	5.755361	-1.272571	1.327077
H	5.751842	-0.730556	-0.339888
H	5.494593	0.429405	0.961067
H	2.124235	-1.036593	2.007840
H	3.334171	0.173709	2.458675
H	3.686245	-1.533859	2.637267
H	1.145618	2.587055	0.529539
H	-3.283606	-1.414736	-0.341302
H	-2.887269	2.785958	0.369146
H	-5.079138	1.548382	0.799671
H	-5.070956	1.399275	-0.954958
H	0.277393	-3.249228	0.647221
H	-7.210741	0.316774	0.860247
H	-7.200616	-1.285709	0.104468
H	-7.166396	0.169247	-0.907188

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	1.203129
O2	C22	1.399869
O2	C21	1.391360
O3	H38	0.966430
O3	C20	1.330049
O4	C20	1.196389
N5	C14	1.269197
N5	C8	1.457473
N6	C14	1.379229
N6	H33	1.007096
N6	C10	1.373636
N7	C19	1.318651
N7	C15	1.327361
C8	C11	1.527488
C8	C10	1.534989
C8	C9	1.548228
C9	C12	1.525221
C9	H23	1.095633
C9	C13	1.526539
C11	H26	1.088256
C11	H25	1.089762
C11	H24	1.089865
C12	H27	1.090950
C12	H28	1.089206
C12	H29	1.089027
C13	H32	1.090665
C13	H30	1.089075
C13	H31	1.091836
C14	C15	1.467808
C15	C16	1.392269
C16	C20	1.494863
C16	C17	1.386951
C17	H34	1.081437
C17	C18	1.385741
C18	C21	1.500630
C18	C19	1.390349
C19	H35	1.086013
C21	H37	1.101831
C21	H36	1.101376
C22	H41	1.096725
C22	H40	1.088310
C22	H39	1.096811

Total SCF energy

	Value	Units
Total Energy	-1048.32350540	Eh
Nuclear Repulsion	1849.47078733	Eh
Electronic Energy	-2897.79429273	Eh
One Electron Energy	-5102.17742783	Eh
Two Electron Energy	2204.38313509	Eh
Potential Energy	-2092.31795755	Eh
Kinetic Energy	1043.99445215	Eh
Virial Ratio	2.00414662
Dispersion correction	-0.020179296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.59146	-6.72457	-2.13312
y	-2.57268	2.59680	0.02413
z	3.26467	-2.76359	0.50108
μ [Debye]			5.56988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3235054	Eh
Final Single Point Energy	-1048.3436847
Nuclear Repulsion	1849.47078733	Eh
Dispersion correction	-0.020179296	Eh

Report data

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