imazamox_CONF2_gas

Title:	imazamox_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430138
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_CONF2_gas
O	3.559891	2.499351	0.381995
O	-5.449293	1.147777	0.505311
O	-0.097375	-2.285384	-1.962090
O	-0.266333	-2.872429	0.193724
N	1.656179	-0.385268	-0.406481
N	1.385613	1.785082	0.075061
N	-1.330188	1.523437	-0.102116
C	2.987336	0.169269	-0.217616
C	3.715721	-0.551157	0.937575
C	2.752508	1.645366	0.131431
C	3.762219	0.103579	-1.533244
C	2.954537	-0.429015	2.254996
C	3.968939	-2.021128	0.619468
C	0.829368	0.561048	-0.226773
C	-0.627756	0.415327	-0.299672
C	-1.221947	-0.821670	-0.532054
C	-2.606769	-0.873909	-0.543711
C	-3.350586	0.279955	-0.354959
C	-2.648420	1.461387	-0.136213
C	-0.446601	-2.092327	-0.695747
C	-4.858177	0.269687	-0.403239
C	-5.336209	0.734165	1.842748
H	4.678540	-0.041411	1.049416
H	3.820897	-0.921158	-1.893815
H	3.271878	0.696141	-2.306109
H	4.772102	0.490743	-1.399237
H	3.518189	-0.906371	3.057425
H	2.795400	0.607853	2.555091
H	1.984310	-0.925377	2.198872
H	3.031076	-2.547684	0.437926
H	4.463556	-2.505762	1.462168
H	4.612801	-2.158369	-0.249059
H	0.856574	2.624572	0.247937
H	-3.109177	-1.822539	-0.696417
H	-3.179332	2.391959	0.028899
H	-5.188622	0.584573	-1.397054
H	-5.217124	-0.761484	-0.263248
H	0.433908	-3.091071	-2.014460
H	-5.873952	1.455801	2.455063
H	-4.297253	0.695099	2.188809
H	-5.782179	-0.255338	2.002242

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	1.201641
O2	C22	1.404493
O2	C21	1.394964
O3	C20	1.327725
O3	H38	0.966507
O4	C20	1.196752
N5	C14	1.269419
N5	C8	1.454359
N6	C14	1.377959
N6	H33	1.007230
N6	C10	1.375173
N7	C15	1.326781
N7	C19	1.320132
C8	C11	1.528279
C8	C10	1.534875
C8	C9	1.544029
C9	H23	1.095157
C9	C12	1.526407
C9	C13	1.525164
C11	H26	1.089825
C11	H25	1.090360
C11	H24	1.087906
C12	H27	1.090626
C12	H29	1.091268
C12	H28	1.091090
C13	H32	1.089831
C13	H30	1.090782
C13	H31	1.090715
C14	C15	1.466206
C15	C16	1.391843
C16	C20	1.497507
C16	C17	1.385856
C17	C18	1.385746
C17	H34	1.084266
C18	C19	1.391642
C18	C21	1.508399
C19	H35	1.084017
C21	H37	1.100797
C21	H36	1.093625
C22	H40	1.095771
C22	H39	1.088511
C22	H41	1.097016

Total SCF energy

	Value	Units
Total Energy	-1048.32331980	Eh
Nuclear Repulsion	1868.31182319	Eh
Electronic Energy	-2916.63514298	Eh
One Electron Energy	-5139.60989322	Eh
Two Electron Energy	2222.97475024	Eh
Potential Energy	-2092.32470010	Eh
Kinetic Energy	1044.00138030	Eh
Virial Ratio	2.00413978
Dispersion correction	-0.020961778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.68799	-7.22203	-1.53404
y	-5.79758	5.06287	-0.73470
z	7.13525	-7.63328	-0.49803
μ [Debye]			4.50487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3233198	Eh
Final Single Point Energy	-1048.34428157
Nuclear Repulsion	1868.31182319	Eh
Dispersion correction	-0.020961778	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License