isoxaben_CONF176_octanol

Title:	isoxaben_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371499
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_CONF176_octanol
O	1.665047	-0.639831	-1.589230
O	-0.965800	0.569693	1.324323
O	-2.606117	-1.810216	1.948655
O	-2.630128	0.868970	-1.829750
N	2.983549	-0.280396	-1.437601
N	-0.363801	-0.513537	-0.567768
C	4.363854	0.955163	0.156809
C	4.453248	2.418949	-0.337418
C	4.448604	0.912031	1.692189
C	3.058613	0.365723	-0.309520
C	5.541649	0.193022	-0.457313
C	3.380645	3.384191	0.144846
C	4.456639	-0.479809	2.309136
C	1.788613	0.445235	0.325812
C	0.970444	-0.207212	-0.538483
C	-1.276850	-0.078251	0.347939
C	-2.682146	-0.483145	0.051605
C	-3.344340	-1.344079	0.931180
C	-3.353160	0.044924	-1.053887
C	-4.675884	-1.681998	0.702876
C	-4.687558	-0.283571	-1.281170
C	-5.322587	-1.141183	-0.397167
C	-3.195305	-2.706177	2.872474
C	-3.239241	1.459642	-2.962511
H	5.434411	2.799906	-0.037517
H	4.453422	2.407601	-1.431176
H	5.361350	1.440345	1.984550
H	5.571172	0.306672	-1.541102
H	5.506395	-0.874690	-0.241791
H	6.480576	0.582340	-0.059543
H	2.380623	3.084120	-0.168774
H	3.372371	3.492337	1.229805
H	3.562495	4.375260	-0.272914
H	4.444792	-0.410593	3.397870
H	3.583516	-1.065582	2.015539
H	5.345225	-1.048806	2.034242
H	-0.691070	-1.056738	-1.356134
H	-5.210832	-2.351607	1.361463
H	-5.234495	0.116298	-2.123193
H	-6.359218	-1.398541	-0.572320
H	-4.035876	-2.251517	3.402355
H	-2.419898	-2.951358	3.594513
H	-3.529419	-3.628432	2.390633
H	-4.081507	2.098471	-2.686275
H	-2.474914	2.074484	-3.432365
H	-3.576300	0.710103	-3.682372
H	1.547592	0.902668	1.266773
H	3.624566	1.483841	2.124850

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	1.375003
O1	C15	1.331804
O2	C16	1.212398
O3	C23	1.415390
O3	C18	1.340713
O4	C19	1.343053
O4	C24	1.415295
N5	C10	1.302179
N6	H37	1.011777
N6	C16	1.364424
N6	C15	1.369271
C7	C9	1.538322
C7	C8	1.547553
C7	C10	1.506173
C7	C11	1.531406
C8	C12	1.521430
C8	H25	1.094418
C8	H26	1.093817
C9	H27	1.094393
C9	H48	1.092337
C9	C13	1.522467
C10	C14	1.422276
C11	H30	1.091501
C11	H29	1.089817
C11	H28	1.090131
C12	H32	1.090367
C12	H33	1.090784
C12	H31	1.090158
C13	H34	1.090996
C13	H36	1.090371
C13	H35	1.091638
C14	H47	1.073659
C14	C15	1.357237
C16	C17	1.492183
C17	C19	1.396864
C17	C18	1.397627
C18	C20	1.392595
C19	C21	1.392905
C20	H38	1.080871
C20	C22	1.385929
C21	H39	1.080758
C21	C22	1.385721
C22	H40	1.082366
C23	H42	1.087525
C23	H41	1.092726
C23	H43	1.092867
C24	H46	1.092528
C24	H45	1.087653
C24	H44	1.092621

Solvation input


CPCM Dielectric	-0.03460776Eh
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	-1110.85327001	Eh
Nuclear Repulsion	2101.51045428	Eh
Electronic Energy	-3212.36372429	Eh
One Electron Energy	-5688.59177176	Eh
Two Electron Energy	2476.22804747	Eh
Potential Energy	-2216.86807307	Eh
Kinetic Energy	1106.01480306	Eh
Virial Ratio	2.00437469
Dispersion correction	-0.022269827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.87749	-24.04865	-2.17116
y	8.07345	-8.66757	-0.59412
z	6.51999	-6.92636	-0.40637
μ [Debye]			5.81402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85327001	Eh
Final Single Point Energy	-1110.87553984
CPCM Dielectric	-0.03460776	Eh
Nuclear Repulsion	2101.51045428	Eh
Dispersion correction	-0.022269827	Eh

Report data

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