imazamox_CONF81_water

Title:	imazamox_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430089
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_CONF81_water
O	3.640637	1.738786	-1.014273
O	-5.264489	0.486182	1.468609
O	0.463253	-1.199133	-2.435011
O	-1.467120	-0.767645	-3.468245
N	1.718578	-0.763752	0.613839
N	1.472447	1.014429	-0.729745
N	-1.110214	0.048276	1.190794
C	3.051403	-0.227395	0.359354
C	3.743255	0.218751	1.666452
C	2.818937	0.978216	-0.543459
C	3.880460	-1.247770	-0.418223
C	2.964240	1.314896	2.386288
C	4.007367	-0.947057	2.610746
C	0.900868	-0.035286	-0.031462
C	-0.573928	-0.191867	0.001006
C	-1.347680	-0.516620	-1.113912
C	-2.728789	-0.558525	-0.955134
C	-3.294460	-0.316754	0.283005
C	-2.425824	-0.023680	1.327186
C	-0.803642	-0.829406	-2.460712
C	-4.782862	-0.407258	0.496988
C	-5.250327	1.832527	1.041765
H	4.709370	0.634505	1.361826
H	3.431091	-1.459961	-1.389298
H	4.889749	-0.871826	-0.585869
H	3.950777	-2.187391	0.125868
H	2.859560	2.220549	1.787232
H	1.966227	0.981159	2.672543
H	3.484379	1.600465	3.301360
H	4.544545	-0.591359	3.490536
H	4.618569	-1.726394	2.156976
H	3.079282	-1.403362	2.955226
H	0.971860	1.676297	-1.307866
H	-3.363755	-0.795248	-1.799996
H	-2.806087	0.172366	2.322444
H	-5.295218	-0.266051	-0.463410
H	-5.030787	-1.412965	0.845964
H	0.790116	-1.369353	-3.333641
H	-5.711065	2.431807	1.825517
H	-5.822665	1.967571	0.117641
H	-4.236954	2.211262	0.873366

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	1.214629
O2	C22	1.412459
O2	C21	1.405079
O3	C20	1.319993
O3	H38	0.971262
O4	C20	1.207949
N5	C14	1.271112
N5	C8	1.459063
N6	C14	1.384270
N6	C10	1.359797
N6	H33	1.011376
N7	C19	1.324617
N7	C15	1.326977
C8	C9	1.544736
C8	C11	1.527458
C8	C10	1.524011
C9	H23	1.095001
C9	C12	1.525307
C9	C13	1.523337
C11	H25	1.090002
C11	H26	1.088057
C11	H24	1.090846
C12	H29	1.090620
C12	H27	1.090886
C12	H28	1.090574
C13	H30	1.090464
C13	H32	1.090056
C13	H31	1.089422
C14	C15	1.483440
C15	C16	1.395421
C16	C17	1.390837
C16	C20	1.485827
C17	C18	1.382543
C17	H34	1.083057
C18	C21	1.506426
C18	C19	1.389509
C19	H35	1.083315
C21	H36	1.097639
C21	H37	1.093022
C22	H41	1.094862
C22	H40	1.095360
C22	H39	1.088891

Solvation input


CPCM Dielectric	-0.05684685Eh
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	-1048.35015321	Eh
Nuclear Repulsion	1855.11755842	Eh
Electronic Energy	-2903.46771163	Eh
One Electron Energy	-5113.07295359	Eh
Two Electron Energy	2209.60524195	Eh
Potential Energy	-2092.22843253	Eh
Kinetic Energy	1043.87827932	Eh
Virial Ratio	2.00428390
Dispersion correction	-0.020732487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.79566	-8.55500	-1.75934
y	1.78480	-1.97822	-0.19342
z	14.02718	-14.82368	-0.79650
μ [Debye]			4.93338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1048.35015321	Eh
Final Single Point Energy	-1048.3708857
CPCM Dielectric	-0.05684685	Eh
Nuclear Repulsion	1855.11755842	Eh
Dispersion correction	-0.020732487	Eh

Report data

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