imazamox_CONF45_gas

Title:	imazamox_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430133
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_CONF45_gas
O	3.560926	2.570359	0.259730
O	-5.351567	1.295631	0.230835
O	0.220424	-2.574434	0.752610
O	-0.444447	-2.895403	-1.361110
N	1.714609	-0.365636	-0.483161
N	1.407476	1.739122	0.219293
N	-1.293535	1.401821	0.164821
C	3.030445	0.253480	-0.424378
C	3.942925	-0.491361	0.575829
C	2.771320	1.685304	0.063795
C	3.631426	0.317464	-1.827912
C	3.346681	-0.519486	1.981058
C	4.261004	-1.908409	0.111505
C	0.875124	0.509172	-0.107084
C	-0.576492	0.305820	-0.029827
C	-1.160346	-0.948987	-0.204230
C	-2.542013	-1.010644	-0.232092
C	-3.300897	0.134416	-0.034292
C	-2.614508	1.323542	0.177868
C	-0.399296	-2.224173	-0.370943
C	-4.799193	0.051422	-0.055337
C	-6.751560	1.292186	0.228738
H	4.875121	0.082287	0.612705
H	3.678983	-0.675704	-2.269513
H	3.023886	0.939256	-2.485853
H	4.634824	0.741437	-1.793642
H	2.407090	-1.073099	2.004125
H	4.035132	-1.010763	2.669649
H	3.163239	0.479589	2.378334
H	3.347133	-2.486465	-0.031872
H	4.869342	-2.421953	0.857426
H	4.818350	-1.928695	-0.824282
H	0.862230	2.539038	0.497433
H	-3.030123	-1.965403	-0.394315
H	-3.147975	2.247342	0.356438
H	-5.123188	-0.312535	-1.043787
H	-5.126801	-0.708340	0.672349
H	0.732475	-3.376117	0.583159
H	-7.085539	2.301674	0.461254
H	-7.164398	0.609441	0.981958
H	-7.163509	1.007645	-0.747391

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	1.202161
O2	C22	1.399999
O2	C21	1.391067
O3	H38	0.966233
O3	C20	1.330078
O4	C20	1.197088
N5	C14	1.269432
N5	C8	1.455398
N6	H33	1.007234
N6	C14	1.379383
N6	C10	1.373734
N7	C15	1.324106
N7	C19	1.323355
C8	C11	1.528130
C8	C10	1.534789
C8	C9	1.545258
C9	H23	1.095181
C9	C12	1.526750
C9	C13	1.524728
C11	H26	1.089833
C11	H25	1.090237
C11	H24	1.087959
C12	H28	1.090631
C12	H27	1.090803
C12	H29	1.090702
C13	H32	1.089378
C13	H30	1.090810
C13	H31	1.090963
C14	C15	1.467825
C15	C16	1.394935
C16	C17	1.383323
C16	C20	1.494353
C17	C18	1.387873
C17	H34	1.084496
C18	C19	1.389303
C18	C21	1.500740
C19	H35	1.081610
C21	H37	1.101859
C21	H36	1.102030
C22	H39	1.088426
C22	H40	1.097231
C22	H41	1.097038

Total SCF energy

	Value	Units
Total Energy	-1048.32398243	Eh
Nuclear Repulsion	1852.32470145	Eh
Electronic Energy	-2900.64868389	Eh
One Electron Energy	-5107.75655384	Eh
Two Electron Energy	2207.10786995	Eh
Potential Energy	-2092.31096426	Eh
Kinetic Energy	1043.98698183	Eh
Virial Ratio	2.00415427
Dispersion correction	-0.020391321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.86048	-4.96480	-2.10432
y	-4.32220	3.58920	-0.73300
z	2.47718	-2.01102	0.46616
μ [Debye]			5.78657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.32398243	Eh
Final Single Point Energy	-1048.34437375
Nuclear Repulsion	1852.32470145	Eh
Dispersion correction	-0.020391321	Eh

Report data

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