isoxaben_CONF17_water

Title:	isoxaben_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371453
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_CONF17_water
O	1.019025	2.028565	1.374898
O	-3.135146	0.574342	2.182417
O	-2.519822	-2.183097	1.247870
O	-1.658081	1.902319	-0.763446
N	2.188384	1.797166	0.691557
N	-0.940263	0.988850	1.987957
C	3.219113	-0.060935	-0.550516
C	3.784043	-1.265005	0.230997
C	2.592574	-0.598632	-1.854673
C	2.128292	0.568442	0.265154
C	4.331562	0.935407	-0.869875
C	4.405208	-0.940486	1.580793
C	1.884070	0.435588	-2.716260
C	0.922869	-0.059609	0.677988
C	0.276526	0.916426	1.352472
C	-2.118793	0.485458	1.520117
C	-2.097718	-0.167001	0.180436
C	-2.349118	-1.536201	0.081177
C	-1.885345	0.593121	-0.970802
C	-2.376985	-2.149435	-1.168570
C	-1.914014	-0.012585	-2.223361
C	-2.159220	-1.375205	-2.297347
C	-2.766623	-3.579223	1.221676
C	-1.457098	2.747912	-1.883710
H	2.984639	-1.998565	0.371636
H	4.529829	-1.749380	-0.405968
H	3.389516	-1.073951	-2.433790
H	4.801578	1.337902	0.026731
H	3.971685	1.782848	-1.452711
H	5.107685	0.438707	-1.454761
H	4.747215	-1.853955	2.068166
H	5.268647	-0.281143	1.490699
H	3.692010	-0.464090	2.255693
H	1.090770	0.946682	-2.168223
H	2.566398	1.195586	-3.097727
H	1.419819	-0.044072	-3.578608
H	-0.989523	1.535000	2.841750
H	-2.559610	-3.209125	-1.275258
H	-1.752336	0.552230	-3.130241
H	-2.181803	-1.850565	-3.269073
H	-3.685763	-3.818895	0.682745
H	-2.878024	-3.888620	2.257894
H	-1.935158	-4.130250	0.777197
H	-0.577731	2.457219	-2.461842
H	-2.329839	2.762684	-2.539881
H	-1.299209	3.747143	-1.485887
H	0.604193	-1.072166	0.500767
H	1.886856	-1.395527	-1.602278

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	1.374009
O1	C15	1.337408
O2	C16	1.216353
O3	C23	1.418014
O3	C18	1.344911
O4	C19	1.344859
O4	C24	1.417890
N5	C10	1.301996
N6	C16	1.364262
N6	H37	1.014726
N6	C15	1.374650
C7	C8	1.542625
C7	C9	1.543533
C7	C11	1.527164
C7	C10	1.500441
C8	C12	1.520890
C8	H25	1.094046
C8	H26	1.093865
C9	H48	1.093976
C9	H27	1.093810
C9	C13	1.521158
C10	C14	1.420537
C11	H29	1.089663
C11	H28	1.089412
C11	H30	1.091407
C12	H32	1.090127
C12	H31	1.090379
C12	H33	1.091373
C13	H35	1.090269
C13	H34	1.091277
C13	H36	1.090526
C14	H47	1.076213
C14	C15	1.351049
C16	C17	1.490266
C17	C18	1.395623
C17	C19	1.395792
C18	C20	1.392372
C19	C21	1.391620
C20	H38	1.080591
C20	C22	1.385998
C21	C22	1.386482
C21	H39	1.080549
C22	H40	1.082002
C23	H43	1.092029
C23	H41	1.092112
C23	H42	1.087145
C24	H46	1.087039
C24	H44	1.091799
C24	H45	1.091996

Solvation input


CPCM Dielectric	-0.04479454Eh
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	-1110.84451965	Eh
Nuclear Repulsion	2247.46806637	Eh
Electronic Energy	-3358.31258602	Eh
One Electron Energy	-5979.82583837	Eh
Two Electron Energy	2621.51325234	Eh
Potential Energy	-2216.86348844	Eh
Kinetic Energy	1106.01896879	Eh
Virial Ratio	2.00436299
Dispersion correction	-0.027573090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.46175	-23.52270	0.93905
y	-9.75658	7.67804	-2.07854
z	-15.66711	13.50083	-2.16628
μ [Debye]			7.99553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84451965	Eh
Final Single Point Energy	-1110.87209274
CPCM Dielectric	-0.04479454	Eh
Nuclear Repulsion	2247.46806637	Eh
Dispersion correction	-0.027573090	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License