imazamox_CONF36_gas

Title:	imazamox_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430135
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_gas
O	3.549508	2.401123	0.579908
O	-5.385418	1.235892	0.378176
O	0.118604	-2.745990	0.301711
O	-0.454539	-2.653279	-1.860473
N	1.667977	-0.392871	-0.535006
N	1.390492	1.612460	0.418854
N	-1.323569	1.330338	0.298899
C	2.998003	0.179213	-0.370975
C	3.830153	-0.753440	0.543115
C	2.755266	1.550972	0.274154
C	3.633449	0.361701	-1.747551
C	5.295095	-0.342688	0.653969
C	3.210707	-0.899302	1.930652
C	0.838295	0.448734	-0.071932
C	-0.616831	0.263740	-0.042636
C	-1.209619	-0.949708	-0.389872
C	-2.591561	-1.000061	-0.412546
C	-3.340757	0.112730	-0.056380
C	-2.645188	1.260561	0.303906
C	-0.449795	-2.183365	-0.759987
C	-4.839500	0.039668	-0.075512
C	-6.785336	1.240152	0.368805
H	3.785825	-1.731696	0.051529
H	2.963995	0.905840	-2.413501
H	4.565662	0.919157	-1.679445
H	3.834117	-0.610577	-2.197758
H	5.822880	-1.042430	1.303535
H	5.803736	-0.355910	-0.309292
H	5.407238	0.653371	1.079680
H	3.759237	-1.645134	2.507438
H	2.171929	-1.224890	1.885699
H	3.257807	0.034838	2.493911
H	0.858272	2.386246	0.783105
H	-3.088247	-1.920530	-0.699104
H	-3.171836	2.157257	0.601383
H	-5.172542	-0.187586	-1.101192
H	-5.165295	-0.809228	0.546902
H	0.638355	-3.504751	0.004138
H	-7.116553	2.208705	0.738796
H	-7.205448	0.460509	1.016427
H	-7.192061	1.097055	-0.639979

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	1.202939
O2	C22	1.399956
O2	C21	1.390975
O3	H38	0.966648
O3	C20	1.329220
O4	C20	1.196625
N5	C14	1.269295
N5	C8	1.457105
N6	C14	1.378423
N6	C10	1.373800
N6	H33	1.007314
N7	C15	1.324295
N7	C19	1.323469
C8	C10	1.535199
C8	C11	1.527107
C8	C9	1.548508
C9	C12	1.525471
C9	H23	1.095722
C9	C13	1.526515
C11	H25	1.088309
C11	H24	1.089837
C11	H26	1.090082
C12	H27	1.090932
C12	H28	1.089386
C12	H29	1.089008
C13	H32	1.091832
C13	H30	1.090794
C13	H31	1.089536
C14	C15	1.467131
C15	C16	1.394427
C16	C17	1.383045
C16	C20	1.495402
C17	C18	1.387967
C17	H34	1.084470
C18	C19	1.389654
C18	C21	1.500645
C19	H35	1.081626
C21	H37	1.101892
C21	H36	1.102080
C22	H39	1.088436
C22	H40	1.097156
C22	H41	1.097063

Total SCF energy

	Value	Units
Total Energy	-1048.32334257	Eh
Nuclear Repulsion	1845.81370416	Eh
Electronic Energy	-2894.13704673	Eh
One Electron Energy	-5094.82236156	Eh
Two Electron Energy	2200.68531482	Eh
Potential Energy	-2092.31508977	Eh
Kinetic Energy	1043.99174720	Eh
Virial Ratio	2.00414907
Dispersion correction	-0.020133953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71373	-6.81310	-2.09937
y	-1.92303	1.11274	-0.81029
z	3.79376	-3.41941	0.37435
μ [Debye]			5.79846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32334257	Eh
Final Single Point Energy	-1048.34347653
Nuclear Repulsion	1845.81370416	Eh
Dispersion correction	-0.020133953	Eh

Report data

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