imazamox_CONF8_gas

Title:	imazamox_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430129
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_CONF8_gas
O	3.525312	2.395905	0.418812
O	-5.532091	1.197031	0.105511
O	-0.405455	-2.335782	-1.866227
O	-0.157129	-2.992105	0.260290
N	1.579627	-0.430549	-0.485462
N	1.353215	1.630775	0.355611
N	-1.360910	1.343575	0.442626
C	2.920971	0.132935	-0.395690
C	3.774145	-0.767682	0.530949
C	2.713848	1.540350	0.182342
C	3.510447	0.242748	-1.800737
C	5.237570	-0.344300	0.608732
C	3.175857	-0.881903	1.930447
C	0.774430	0.447620	-0.047834
C	-0.677154	0.270755	0.063861
C	-1.283565	-0.953359	-0.200082
C	-2.661009	-1.028301	-0.064066
C	-3.385133	0.085779	0.328632
C	-2.671575	1.256072	0.571005
C	-0.519145	-2.191812	-0.551590
C	-4.880111	0.035858	0.522000
C	-5.548969	1.361747	-1.288969
H	3.728405	-1.760010	0.068875
H	4.451212	0.789679	-1.790162
H	3.685989	-0.752113	-2.210428
H	2.826040	0.765427	-2.468845
H	5.352653	0.649160	1.039363
H	5.785356	-1.045098	1.240151
H	5.725347	-0.345392	-0.365493
H	3.755671	-1.587809	2.526259
H	2.149664	-1.247378	1.909129
H	3.197371	0.073658	2.459037
H	0.843413	2.424110	0.709581
H	-3.173392	-1.962740	-0.264052
H	-3.187513	2.158858	0.877870
H	-5.280503	-0.857268	0.018348
H	-5.102426	-0.077868	1.586645
H	0.119446	-3.128307	-2.042668
H	-4.545781	1.476607	-1.714857
H	-6.117447	2.264498	-1.505460
H	-6.035081	0.517524	-1.793626

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	1.202650
O2	C22	1.404276
O2	C21	1.395301
O3	C20	1.327375
O3	H38	0.966824
O4	C20	1.196108
N5	C14	1.269268
N5	C8	1.457661
N6	C14	1.377540
N6	C10	1.374598
N6	H33	1.007260
N7	C15	1.327376
N7	C19	1.319841
C8	C10	1.535525
C8	C11	1.527645
C8	C9	1.548443
C9	C12	1.525423
C9	H23	1.095591
C9	C13	1.526299
C11	H24	1.088248
C11	H26	1.089942
C11	H25	1.090142
C12	H28	1.090815
C12	H29	1.089515
C12	H27	1.088876
C13	H32	1.092230
C13	H30	1.090633
C13	H31	1.089541
C14	C15	1.466579
C15	C16	1.391350
C16	C17	1.386170
C16	C20	1.497218
C17	C18	1.385547
C17	H34	1.084300
C18	C19	1.391939
C18	C21	1.508258
C19	H35	1.084150
C21	H37	1.093539
C21	H36	1.100751
C22	H39	1.095883
C22	H40	1.088575
C22	H41	1.097131

Total SCF energy

	Value	Units
Total Energy	-1048.32232620	Eh
Nuclear Repulsion	1859.48397399	Eh
Electronic Energy	-2907.80630019	Eh
One Electron Energy	-5122.00119591	Eh
Two Electron Energy	2214.19489572	Eh
Potential Energy	-2092.31929865	Eh
Kinetic Energy	1043.99697245	Eh
Virial Ratio	2.00414307
Dispersion correction	-0.020750255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.94086	-9.58033	-1.63947
y	-1.36011	0.71527	-0.64484
z	-1.04282	0.18434	-0.85848
μ [Debye]			4.98132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.3223262	Eh
Final Single Point Energy	-1048.34307646
Nuclear Repulsion	1859.48397399	Eh
Dispersion correction	-0.020750255	Eh

Report data

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