isoxaben_CONF128_octanol

Title:	isoxaben_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371510
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_CONF128_octanol
O	1.746001	-1.212475	-0.786500
O	-1.144054	1.181184	0.874435
O	-2.282405	-2.198705	1.121945
O	-3.117973	1.680414	-1.272394
N	3.058944	-0.867833	-0.566553
N	-0.385511	-0.525185	-0.401891
C	4.318105	0.937781	0.488145
C	5.285465	-0.072476	1.134956
C	4.988532	1.479450	-0.793490
C	3.032541	0.246575	0.107698
C	4.035042	2.086017	1.456025
C	4.801191	-0.713332	2.426902
C	4.130726	2.385353	-1.663090
C	1.701174	0.671303	0.356953
C	0.954053	-0.295054	-0.238799
C	-1.373949	0.207280	0.189381
C	-2.754536	-0.282946	-0.094971
C	-3.191017	-1.508328	0.414788
C	-3.632502	0.528394	-0.819567
C	-4.498915	-1.931925	0.190946
C	-4.940221	0.107344	-1.048406
C	-5.347732	-1.115367	-0.538556
C	-2.638459	-3.465224	1.645120
C	-3.955888	2.574004	-1.981751
H	5.511467	-0.856419	0.407650
H	6.229709	0.447805	1.323321
H	5.892216	2.017613	-0.491194
H	3.422575	2.868400	1.006817
H	4.974345	2.546927	1.767915
H	3.518324	1.751195	2.356063
H	5.528043	-1.446492	2.780149
H	4.668852	0.015532	3.227331
H	3.853458	-1.238632	2.295267
H	3.778661	3.268821	-1.128144
H	4.707061	2.738580	-2.519944
H	3.255650	1.866105	-2.058284
H	-0.647957	-1.322548	-0.968495
H	-4.862960	-2.873850	0.576198
H	-5.638488	0.708092	-1.613925
H	-6.364426	-1.442413	-0.714554
H	-1.754253	-3.844566	2.152384
H	-2.918313	-4.168502	0.856822
H	-3.453479	-3.393104	2.369416
H	-3.342896	3.439456	-2.222906
H	-4.325618	2.136491	-2.912288
H	-4.804283	2.903933	-1.377236
H	1.375470	1.551031	0.879033
H	5.325835	0.629630	-1.393835

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	1.375127
O1	C15	1.329970
O2	C16	1.212699
O3	C23	1.415824
O3	C18	1.342485
O4	C19	1.340501
O4	C24	1.415554
N5	C10	1.302773
N6	C15	1.368938
N6	H37	1.012771
N6	C16	1.364961
C7	C11	1.528189
C7	C9	1.544495
C7	C8	1.541029
C7	C10	1.508370
C8	C12	1.521296
C8	H26	1.094427
C8	H25	1.092986
C9	H27	1.094371
C9	C13	1.520755
C9	H48	1.093792
C10	C14	1.419528
C11	H29	1.091789
C11	H28	1.090425
C11	H30	1.090491
C12	H31	1.091156
C12	H32	1.090616
C12	H33	1.091543
C13	H35	1.091389
C13	H34	1.091161
C13	H36	1.091584
C14	H47	1.073579
C14	C15	1.359028
C16	C17	1.492380
C17	C19	1.397904
C17	C18	1.397115
C18	C20	1.392888
C19	C21	1.392760
C20	H38	1.080819
C20	C22	1.385435
C21	H39	1.080873
C21	C22	1.386014
C22	H40	1.082405
C23	H41	1.087675
C23	H43	1.092732
C23	H42	1.092855
C24	H45	1.092711
C24	H44	1.087622
C24	H46	1.092733

Solvation input


CPCM Dielectric	-0.03446748Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.85350242	Eh
Nuclear Repulsion	2095.63414624	Eh
Electronic Energy	-3206.48764866	Eh
One Electron Energy	-5676.86926493	Eh
Two Electron Energy	2470.38161627	Eh
Potential Energy	-2216.86166393	Eh
Kinetic Energy	1106.00816150	Eh
Virial Ratio	2.00438093
Dispersion correction	-0.022148660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.68077	-24.79997	-2.11920
y	7.62779	-8.32143	-0.69363
z	3.97614	-4.56140	-0.58525
μ [Debye]			5.85975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85350242	Eh
Final Single Point Energy	-1110.87565108
CPCM Dielectric	-0.03446748	Eh
Nuclear Repulsion	2095.63414624	Eh
Dispersion correction	-0.022148660	Eh

Report data

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