imazamox_CONF13_water

Title:	imazamox_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430107
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_CONF13_water
O	3.515056	2.357552	0.674130
O	-5.519341	1.100767	0.410814
O	-0.135444	-2.697254	0.233322
O	-0.403183	-2.562208	-1.987632
N	1.630731	-0.368010	-0.587883
N	1.355053	1.634014	0.372057
N	-1.359400	1.456572	0.036647
C	2.963956	0.150426	-0.301566
C	3.664030	-0.804065	0.701034
C	2.709584	1.521781	0.316116
C	3.743065	0.305598	-1.603789
C	5.136214	-0.477728	0.928796
C	2.930145	-0.879445	2.037459
C	0.794096	0.494813	-0.169667
C	-0.663139	0.360625	-0.242251
C	-1.271036	-0.837638	-0.602833
C	-2.654004	-0.859475	-0.706570
C	-3.386493	0.282433	-0.427564
C	-2.678086	1.417557	-0.046454
C	-0.528868	-2.103210	-0.880094
C	-4.886987	0.296617	-0.552681
C	-5.467678	0.552099	1.711864
H	3.612471	-1.790363	0.229100
H	3.949381	-0.672144	-2.039324
H	3.176075	0.889732	-2.328295
H	4.691932	0.812302	-1.438675
H	5.721700	-0.520828	0.011076
H	5.279194	0.506915	1.375597
H	5.565445	-1.208705	1.615937
H	2.995560	0.060627	2.590848
H	3.381165	-1.649068	2.665035
H	1.876337	-1.135565	1.924723
H	0.835398	2.428218	0.718777
H	-3.164045	-1.775143	-0.983233
H	-3.197175	2.335283	0.202452
H	-5.158827	0.704775	-1.529430
H	-5.261805	-0.734271	-0.520947
H	0.322150	-3.528561	0.028743
H	-5.926683	-0.441747	1.748776
H	-6.025008	1.215335	2.372049
H	-4.445449	0.469690	2.094960

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	1.214690
O2	C21	1.405294
O2	C22	1.412953
O3	H38	0.970730
O3	C20	1.321880
O4	C20	1.205453
N5	C14	1.272528
N5	C8	1.458850
N6	C14	1.380549
N6	C10	1.360323
N6	H33	1.010453
N7	C15	1.328030
N7	C19	1.321878
C8	C10	1.525402
C8	C11	1.525409
C8	C9	1.551246
C9	C12	1.525024
C9	H23	1.094607
C9	C13	1.526532
C11	H26	1.088283
C11	H25	1.089770
C11	H24	1.090063
C12	H29	1.091205
C12	H27	1.089432
C12	H28	1.090686
C13	H30	1.092819
C13	H31	1.090683
C13	H32	1.090329
C14	C15	1.465199
C15	C16	1.391184
C16	C20	1.493104
C16	C17	1.387025
C17	H34	1.084035
C17	C18	1.385041
C18	C21	1.505768
C18	C19	1.391255
C19	H35	1.083341
C21	H36	1.092945
C21	H37	1.097372
C22	H41	1.094763
C22	H40	1.089194
C22	H39	1.095344

Solvation input


CPCM Dielectric	-0.04966771Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1048.35105387	Eh
Nuclear Repulsion	1860.41207307	Eh
Electronic Energy	-2908.76312694	Eh
One Electron Energy	-5124.02853041	Eh
Two Electron Energy	2215.26540347	Eh
Potential Energy	-2092.25008963	Eh
Kinetic Energy	1043.89903576	Eh
Virial Ratio	2.00426480
Dispersion correction	-0.020881735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.96883	-10.16486	-2.19603
y	-3.69561	2.15236	-1.54325
z	8.33172	-7.42869	0.90303
μ [Debye]			7.19810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35105387	Eh
Final Single Point Energy	-1048.37193561
CPCM Dielectric	-0.04966771	Eh
Nuclear Repulsion	1860.41207307	Eh
Dispersion correction	-0.020881735	Eh

Report data

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