isoxaben_CONF26_water

Title:	isoxaben_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371445
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF26_water
O	1.075095	0.631506	2.242241
O	-3.197595	1.601625	1.482930
O	-1.290240	-1.419762	1.687794
O	-2.986441	1.541063	-1.448319
N	2.252350	0.163486	1.717581
N	-0.960196	1.505315	1.601046
C	3.248628	-0.155152	-0.506687
C	2.667060	-1.120102	-1.559605
C	3.756696	1.095454	-1.255015
C	2.145928	0.260608	0.423202
C	4.394946	-0.824831	0.249171
C	2.052787	-2.398175	-1.012130
C	4.353584	2.190866	-0.385680
C	0.889332	0.815292	0.055611
C	0.274206	1.013424	1.241013
C	-2.160248	1.092635	1.101002
C	-2.137621	0.010552	0.077145
C	-1.711514	-1.274144	0.419962
C	-2.611121	0.271757	-1.210129
C	-1.744347	-2.297399	-0.522417
C	-2.642150	-0.746480	-2.159635
C	-2.208724	-2.011921	-1.796872
C	-0.747618	-2.664472	2.094204
C	-3.482101	1.871479	-2.734934
H	1.915256	-0.585517	-2.147744
H	3.471353	-1.371793	-2.256863
H	4.504035	0.760886	-1.980405
H	5.176136	-1.112664	-0.456557
H	4.074455	-1.725606	0.771992
H	4.846555	-0.166386	0.990030
H	1.251797	-2.192118	-0.300398
H	1.618241	-2.987534	-1.820491
H	2.787479	-3.029391	-0.511650
H	4.659487	3.035780	-1.003567
H	3.639180	2.569840	0.346812
H	5.237391	1.852703	0.155458
H	-0.996602	2.143831	2.388603
H	-1.420321	-3.299793	-0.281521
H	-2.992434	-0.571195	-3.166688
H	-2.235232	-2.804182	-2.533476
H	-1.489591	-3.464223	2.044784
H	-0.436432	-2.537904	3.128038
H	0.122215	-2.943545	1.496279
H	-2.730525	1.715006	-3.511655
H	-4.379602	1.301064	-2.983269
H	-3.737166	2.927709	-2.701565
H	0.515744	1.032242	-0.930460
H	2.931705	1.510874	-1.841195

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	N5	1.371218
O1	C15	1.337812
O2	C16	1.216975
O3	C18	1.343903
O3	C23	1.417360
O4	C19	1.344893
O4	C24	1.417826
N5	C10	1.302373
N6	H37	1.014531
N6	C15	1.376709
N6	C16	1.363992
C7	C9	1.543419
C7	C10	1.501165
C7	C11	1.527690
C7	C8	1.542072
C8	C12	1.520043
C8	H26	1.093803
C8	H25	1.094028
C9	C13	1.520508
C9	H48	1.093979
C9	H27	1.093911
C10	C14	1.421911
C11	H30	1.089207
C11	H28	1.091402
C11	H29	1.089703
C12	H33	1.090269
C12	H32	1.090698
C12	H31	1.091149
C13	H34	1.090523
C13	H35	1.091118
C13	H36	1.090091
C14	H47	1.076555
C14	C15	1.350116
C16	C17	1.489865
C17	C19	1.396247
C17	C18	1.396257
C18	C20	1.391477
C19	C21	1.392599
C20	C22	1.386138
C20	H38	1.080656
C21	C22	1.385928
C21	H39	1.080546
C22	H40	1.082112
C23	H42	1.087046
C23	H43	1.091790
C23	H41	1.092048
C24	H44	1.092083
C24	H46	1.087103
C24	H45	1.092040

Solvation input


CPCM Dielectric	-0.04488375Eh
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	-1110.84395648	Eh
Nuclear Repulsion	2247.17422946	Eh
Electronic Energy	-3358.01818594	Eh
One Electron Energy	-5979.28650813	Eh
Two Electron Energy	2621.26832219	Eh
Potential Energy	-2216.86802916	Eh
Kinetic Energy	1106.02407267	Eh
Virial Ratio	2.00435785
Dispersion correction	-0.027665864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.00063	-23.98394	1.01669
y	-8.77507	7.60027	-1.17481
z	-16.16189	13.43707	-2.72482
μ [Debye]			7.97270

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84395648	Eh
Final Single Point Energy	-1110.87162234
CPCM Dielectric	-0.04488375	Eh
Nuclear Repulsion	2247.17422946	Eh
Dispersion correction	-0.027665864	Eh

Report data

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