imazamox_CONF1_gas

Title:	imazamox_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430143
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_CONF1_gas
O	3.783611	2.391167	0.232139
O	-5.465097	-0.263021	0.219657
O	-0.369740	-2.286846	-1.695220
O	-0.403575	-2.568977	0.526746
N	1.626245	-0.349897	-0.399389
N	1.548209	1.846019	0.032840
N	-1.189444	1.803387	-0.119028
C	3.003366	0.096269	-0.257879
C	3.692331	-0.638526	0.914025
C	2.901002	1.597842	0.043203
C	3.744511	-0.084003	-1.581437
C	2.969131	-0.405076	2.238030
C	3.819520	-2.135744	0.653292
C	0.884974	0.664425	-0.217905
C	-0.580810	0.634055	-0.251621
C	-1.276287	-0.565067	-0.399968
C	-2.658670	-0.509973	-0.430658
C	-3.305278	0.712900	-0.308727
C	-2.510298	1.838509	-0.141477
C	-0.603046	-1.902020	-0.446485
C	-4.808319	0.813415	-0.376440
C	-5.383444	-0.268997	1.622052
H	4.695139	-0.204639	0.989662
H	3.710625	-1.122861	-1.902579
H	3.291062	0.518233	-2.369238
H	4.785370	0.221937	-1.478338
H	3.511697	-0.891925	3.049204
H	2.895863	0.651999	2.498218
H	1.963370	-0.827769	2.218869
H	4.423736	-2.360314	-0.225498
H	2.837787	-2.592498	0.522329
H	4.300318	-2.622035	1.503000
H	1.096583	2.732894	0.187003
H	-3.238952	-1.418444	-0.538462
H	-2.964916	2.816266	-0.015431
H	-5.127405	1.774251	0.055352
H	-5.119360	0.821927	-1.424937
H	0.087604	-3.138204	-1.673274
H	-4.355975	-0.376570	1.987154
H	-5.963316	-1.118183	1.979336
H	-5.804356	0.645320	2.058086

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	1.201690
O2	C21	1.394777
O2	C22	1.404783
O3	C20	1.327351
O3	H38	0.966672
O4	C20	1.196578
N5	C14	1.269357
N5	C8	1.454494
N6	C14	1.378012
N6	C10	1.375408
N6	H33	1.007114
N7	C19	1.321512
N7	C15	1.324898
C8	C11	1.527612
C8	C10	1.534878
C8	C9	1.545301
C9	H23	1.095264
C9	C12	1.526600
C9	C13	1.525064
C11	H26	1.089778
C11	H25	1.090383
C11	H24	1.087891
C12	H27	1.090598
C12	H29	1.091142
C12	H28	1.091088
C13	H30	1.089853
C13	H31	1.090676
C13	H32	1.090710
C14	C15	1.466486
C15	C16	1.394126
C16	C20	1.497618
C16	C17	1.383821
C17	H34	1.083360
C17	C18	1.388664
C18	C19	1.388150
C18	C21	1.507919
C19	H35	1.085621
C21	H37	1.093693
C21	H36	1.100666
C22	H39	1.095702
C22	H40	1.088586
C22	H41	1.096936

Total SCF energy

	Value	Units
Total Energy	-1048.32390571	Eh
Nuclear Repulsion	1872.67348231	Eh
Electronic Energy	-2920.99738802	Eh
One Electron Energy	-5148.38619705	Eh
Two Electron Energy	2227.38880903	Eh
Potential Energy	-2092.32138469	Eh
Kinetic Energy	1043.99747899	Eh
Virial Ratio	2.00414410
Dispersion correction	-0.021093213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.14276	-6.74343	-1.60067
y	-5.77194	5.67258	-0.09936
z	6.83586	-7.19057	-0.35471
μ [Debye]			4.17492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32390571	Eh
Final Single Point Energy	-1048.34499892
Nuclear Repulsion	1872.67348231	Eh
Dispersion correction	-0.021093213	Eh

Report data

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