isoxaben_CONF89_water

Title:	isoxaben_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371428
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_CONF89_water
O	1.091881	0.452196	2.582398
O	-3.324442	0.827595	1.941282
O	-1.017023	2.449519	-0.155406
O	-3.271657	-1.585582	0.144324
N	2.320411	0.131859	2.047744
N	-1.134698	0.418400	2.143555
C	3.179389	-0.803573	-0.058306
C	2.912288	-2.285182	-0.406220
C	3.086857	0.062397	-1.332388
C	2.081549	-0.363354	0.868857
C	4.548709	-0.652320	0.602283
C	3.959466	-2.953254	-1.285802
C	3.229149	1.560526	-1.108214
C	0.687762	-0.403101	0.592885
C	0.135077	0.136250	1.706429
C	-2.264892	0.580078	1.397613
C	-2.148870	0.429680	-0.078106
C	-1.529272	1.415847	-0.845664
C	-2.717456	-0.687919	-0.689640
C	-1.465987	1.281701	-2.229449
C	-2.655575	-0.829555	-2.073574
C	-2.030903	0.159806	-2.816239
C	-0.318405	3.457865	-0.868268
C	-3.902272	-2.728456	-0.409862
H	2.825306	-2.849757	0.526886
H	1.938782	-2.359247	-0.899062
H	3.862346	-0.265903	-2.028411
H	4.662363	-1.332989	1.447377
H	4.724256	0.358469	0.968337
H	5.339666	-0.878597	-0.113045
H	3.649601	-3.972417	-1.519790
H	4.099621	-2.435250	-2.234905
H	4.930592	-3.018075	-0.795094
H	3.133685	2.093718	-2.054884
H	2.461190	1.953472	-0.439348
H	4.200725	1.821884	-0.687845
H	-1.237347	0.591877	3.138621
H	-0.993385	2.028484	-2.851124
H	-3.078746	-1.687808	-2.575479
H	-1.982501	0.052846	-3.891853
H	0.044215	4.162351	-0.124302
H	-0.972778	3.985548	-1.565317
H	0.534495	3.050241	-1.414921
H	-3.194087	-3.360913	-0.949344
H	-4.305655	-3.290565	0.428503
H	-4.721332	-2.453899	-1.077659
H	0.206482	-0.784110	-0.289635
H	2.130697	-0.137010	-1.825942

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	1.377591
O1	C15	1.335147
O2	C16	1.216342
O3	C18	1.344371
O3	C23	1.418803
O4	C19	1.344780
O4	C24	1.418083
N5	C10	1.300794
N6	H37	1.015277
N6	C16	1.363784
N6	C15	1.372230
C7	C8	1.545171
C7	C11	1.527839
C7	C10	1.502889
C7	C9	1.543292
C8	H25	1.094074
C8	C12	1.522027
C8	H26	1.093660
C9	H48	1.094349
C9	C13	1.521477
C9	H27	1.092526
C10	C14	1.421402
C11	H30	1.090187
C11	H28	1.091060
C11	H29	1.089269
C12	H32	1.090306
C12	H33	1.089992
C12	H31	1.090624
C13	H36	1.090403
C13	H34	1.090684
C13	H35	1.091581
C14	C15	1.355116
C14	H47	1.075007
C16	C17	1.487894
C17	C18	1.394838
C17	C19	1.395095
C18	C20	1.391712
C19	C21	1.392538
C20	H38	1.080517
C20	C22	1.386399
C21	C22	1.385858
C21	H39	1.080546
C22	H40	1.082002
C23	H43	1.091982
C23	H42	1.092031
C23	H41	1.086867
C24	H45	1.086987
C24	H46	1.091876
C24	H44	1.092048

Solvation input


CPCM Dielectric	-0.04342378Eh
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	-1110.84350273	Eh
Nuclear Repulsion	2221.11701050	Eh
Electronic Energy	-3331.96051322	Eh
One Electron Energy	-5926.83825568	Eh
Two Electron Energy	2594.87774246	Eh
Potential Energy	-2216.85853627	Eh
Kinetic Energy	1106.01503354	Eh
Virial Ratio	2.00436565
Dispersion correction	-0.026282054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.54008	-25.82655	0.71354
y	-8.26939	7.32482	-0.94457
z	-19.54630	16.44187	-3.10444
μ [Debye]			8.44507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84350273	Eh
Final Single Point Energy	-1110.86978478
CPCM Dielectric	-0.04342378	Eh
Nuclear Repulsion	2221.1170105	Eh
Dispersion correction	-0.026282054	Eh

Report data

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