isoxaben_CONF190_octanol

Title:	isoxaben_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371495
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_CONF190_octanol
O	1.574238	-0.572964	-1.592282
O	-1.044743	0.459066	1.395999
O	-2.691313	-1.966168	1.912535
O	-2.701685	0.904213	-1.723769
N	2.887665	-0.186621	-1.449005
N	-0.434570	-0.553376	-0.532433
C	4.275654	0.919990	0.243734
C	4.069009	2.384154	0.676914
C	4.638551	0.048909	1.469369
C	2.972028	0.384508	-0.283734
C	5.371161	0.822920	-0.817751
C	3.601485	3.327484	-0.421827
C	5.954411	0.385686	2.156032
C	1.715123	0.396194	0.383308
C	0.893924	-0.221384	-0.502860
C	-1.351621	-0.154733	0.395631
C	-2.756680	-0.547506	0.080923
C	-3.423048	-1.448272	0.915899
C	-3.427182	0.042502	-0.993612
C	-4.755924	-1.768902	0.669363
C	-4.763005	-0.267383	-1.237920
C	-5.400816	-1.168386	-0.400351
C	-3.284691	-2.918530	2.775669
C	-3.303934	1.542374	-2.834905
H	3.354364	2.413580	1.505268
H	5.012372	2.757621	1.082745
H	3.830201	0.118606	2.203388
H	5.084594	1.301587	-1.754057
H	5.621633	-0.214323	-1.045996
H	6.280616	1.313833	-0.469339
H	4.328378	3.410198	-1.230809
H	2.651667	3.015274	-0.860061
H	3.454561	4.330938	-0.019387
H	6.109466	-0.283847	3.003521
H	6.811821	0.264699	1.493067
H	5.974895	1.403766	2.546164
H	-0.759718	-1.068291	-1.341703
H	-5.294566	-2.469438	1.291692
H	-5.308822	0.179795	-2.056694
H	-6.438696	-1.412060	-0.587827
H	-3.614762	-3.809066	2.234874
H	-4.129364	-2.498553	3.327163
H	-2.513741	-3.208256	3.485951
H	-4.146214	2.171706	-2.537029
H	-2.535989	2.174177	-3.275394
H	-3.639400	0.823136	-3.585963
H	1.488930	0.794751	1.354805
H	4.666868	-0.997387	1.149853

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	1.376546
O1	C15	1.331644
O2	C16	1.213120
O3	C23	1.415659
O3	C18	1.340498
O4	C19	1.342394
O4	C24	1.415831
N5	C10	1.300447
N6	H37	1.012806
N6	C16	1.364259
N6	C15	1.369668
C7	C11	1.528499
C7	C8	1.540819
C7	C10	1.504794
C7	C9	1.546822
C8	H25	1.094419
C8	H26	1.092753
C8	C12	1.521736
C9	H48	1.094362
C9	C13	1.521976
C9	H27	1.094108
C10	C14	1.422987
C11	H30	1.090640
C11	H28	1.089914
C11	H29	1.091194
C12	H33	1.091084
C12	H31	1.090719
C12	H32	1.091640
C13	H35	1.090556
C13	H34	1.091125
C13	H36	1.090463
C14	H47	1.074159
C14	C15	1.356858
C16	C17	1.492482
C17	C19	1.397250
C17	C18	1.397358
C18	C20	1.392890
C19	C21	1.392888
C20	H38	1.080823
C20	C22	1.385927
C21	H39	1.080868
C21	C22	1.385688
C22	H40	1.082460
C23	H43	1.087569
C23	H42	1.092703
C23	H41	1.092914
C24	H46	1.092671
C24	H45	1.087633
C24	H44	1.092806

Solvation input


CPCM Dielectric	-0.03511402Eh
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	-1110.85406155	Eh
Nuclear Repulsion	2086.59885756	Eh
Electronic Energy	-3197.45291911	Eh
One Electron Energy	-5658.75802218	Eh
Two Electron Energy	2461.30510307	Eh
Potential Energy	-2216.86149217	Eh
Kinetic Energy	1106.00743062	Eh
Virial Ratio	2.00438210
Dispersion correction	-0.021978749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.92113	-27.04413	-2.12300
y	9.66754	-10.36099	-0.69346
z	5.17072	-5.53588	-0.36516
μ [Debye]			5.75219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85406155	Eh
Final Single Point Energy	-1110.8760403
CPCM Dielectric	-0.03511402	Eh
Nuclear Repulsion	2086.59885756	Eh
Dispersion correction	-0.021978749	Eh

Report data

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