isoxaben_CONF48_octanol

Title:	isoxaben_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371481
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_CONF48_octanol
O	1.009792	2.323408	0.974643
O	-3.160771	1.047408	2.000408
O	-2.345578	-1.821316	2.149372
O	-1.924047	1.229816	-1.302972
N	2.197642	2.010460	0.360611
N	-1.006307	1.459697	1.558708
C	3.216244	0.103025	-0.774520
C	3.538954	0.929285	-2.037025
C	4.481156	0.077435	0.107532
C	2.091236	0.769328	-0.021477
C	2.817293	-1.318095	-1.168323
C	2.384478	1.139872	-3.005135
C	4.354909	-0.669430	1.426426
C	0.839932	0.218506	0.355075
C	0.212657	1.258555	0.964271
C	-2.165724	0.759827	1.369452
C	-2.145433	-0.347427	0.374358
C	-2.274498	-1.663800	0.819523
C	-2.046896	-0.069061	-0.989411
C	-2.288431	-2.708655	-0.101891
C	-2.066395	-1.108577	-1.915030
C	-2.185029	-2.409726	-1.450957
C	-2.480770	-3.127639	2.678457
C	-1.758031	1.591021	-2.661966
H	3.925465	1.903808	-1.727465
H	4.359943	0.428085	-2.559064
H	5.288329	-0.367530	-0.482748
H	1.931872	-1.339844	-1.804826
H	2.604605	-1.944392	-0.301359
H	3.631239	-1.790611	-1.721460
H	1.547946	1.663944	-2.538663
H	2.710271	1.746899	-3.851245
H	2.006999	0.201181	-3.412252
H	3.558945	-0.263540	2.054035
H	4.157293	-1.732553	1.285243
H	5.283260	-0.589644	1.994285
H	-1.077330	2.258960	2.180802
H	-2.376989	-3.739338	0.211027
H	-1.992581	-0.925208	-2.977519
H	-2.198132	-3.220792	-2.167595
H	-1.619055	-3.755677	2.439338
H	-3.392112	-3.617030	2.326600
H	-2.540647	-3.014055	3.758420
H	-1.635088	2.671427	-2.678218
H	-0.870281	1.129998	-3.101751
H	-2.633410	1.328720	-3.261133
H	0.488777	-0.785221	0.201162
H	4.783894	1.108560	0.308462

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	1.373302
O1	C15	1.330204
O2	C16	1.212818
O3	C18	1.341030
O3	C23	1.415870
O4	C19	1.341825
O4	C24	1.415943
N5	C10	1.302967
N6	H37	1.015316
N6	C15	1.371017
N6	C16	1.367437
C7	C11	1.527686
C7	C9	1.542295
C7	C10	1.508866
C7	C8	1.542973
C8	H25	1.093121
C8	H26	1.094417
C8	C12	1.521315
C9	C13	1.520930
C9	H27	1.094510
C9	H48	1.093271
C10	C14	1.418083
C11	H29	1.090464
C11	H28	1.090678
C11	H30	1.091668
C12	H33	1.090585
C12	H32	1.091112
C12	H31	1.091803
C13	H36	1.091176
C13	H34	1.091878
C13	H35	1.090511
C14	H47	1.074461
C14	C15	1.358785
C16	C17	1.488837
C17	C19	1.395372
C17	C18	1.395589
C18	C20	1.393169
C19	C21	1.392029
C20	C22	1.385651
C20	H38	1.080772
C21	C22	1.386516
C21	H39	1.080720
C22	H40	1.082391
C23	H41	1.092777
C23	H43	1.087569
C23	H42	1.092635
C24	H44	1.087500
C24	H45	1.092727
C24	H46	1.092745

Solvation input


CPCM Dielectric	-0.03484382Eh
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	-1110.84900815	Eh
Nuclear Repulsion	2226.07583727	Eh
Electronic Energy	-3336.92484543	Eh
One Electron Energy	-5936.81032176	Eh
Two Electron Energy	2599.88547633	Eh
Potential Energy	-2216.86848746	Eh
Kinetic Energy	1106.01947931	Eh
Virial Ratio	2.00436659
Dispersion correction	-0.026286216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.62653	-23.93663	0.68990
y	-11.89360	9.52706	-2.36654
z	-14.75574	13.11427	-1.64147
μ [Debye]			7.52771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84900815	Eh
Final Single Point Energy	-1110.87529437
CPCM Dielectric	-0.03484382	Eh
Nuclear Repulsion	2226.07583727	Eh
Dispersion correction	-0.026286216	Eh

Report data

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