isoxaben_CONF274_octanol

Title:	isoxaben_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371489
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_CONF274_octanol
O	1.592363	-1.751418	0.338314
O	-1.012136	1.340848	-0.351422
O	-2.417215	-0.763190	2.222584
O	-3.043303	0.384211	-2.228364
N	2.936629	-1.470938	0.275937
N	-0.458354	-0.813023	0.050745
C	4.380867	0.452758	-0.176983
C	4.335928	1.385876	-1.403129
C	4.686663	1.221612	1.129155
C	3.033582	-0.214051	-0.048871
C	5.468815	-0.607726	-0.362814
C	5.609875	2.171396	-1.675480
C	3.785338	2.398918	1.467023
C	1.749621	0.372875	-0.223226
C	0.901943	-0.655052	0.036045
C	-1.354989	0.202091	-0.113922
C	-2.784250	-0.210068	-0.000398
C	-3.298875	-0.673317	1.214100
C	-3.627392	-0.057877	-1.106086
C	-4.650490	-0.992632	1.323810
C	-4.977655	-0.382262	-1.001501
C	-5.463284	-0.841021	0.212307
C	-2.864482	-1.222747	3.485068
C	-3.830588	0.544086	-3.393964
H	4.095632	0.781456	-2.283184
H	3.511806	2.095243	-1.297794
H	4.665408	0.503657	1.954447
H	5.493706	-1.311159	0.469813
H	6.452077	-0.139942	-0.417075
H	5.322096	-1.181004	-1.280150
H	5.878369	2.827956	-0.846579
H	6.464928	1.525901	-1.877479
H	5.473694	2.804657	-2.553343
H	4.111989	2.860180	2.400523
H	3.811757	3.175105	0.700423
H	2.744942	2.102742	1.605069
H	-0.810267	-1.743566	0.238182
H	-5.075999	-1.349138	2.251081
H	-5.650099	-0.283235	-1.841630
H	-6.513792	-1.088396	0.294878
H	-1.993886	-1.218285	4.136898
H	-3.257755	-2.241027	3.432781
H	-3.625055	-0.564623	3.912104
H	-4.625218	1.280521	-3.251923
H	-3.157323	0.904079	-4.168642
H	-4.270093	-0.400673	-3.722988
H	1.514686	1.381497	-0.503676
H	5.720186	1.574688	1.073260

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	1.374631
O1	C15	1.330438
O2	C16	1.212733
O3	C23	1.416018
O3	C18	1.342550
O4	C24	1.415627
O4	C19	1.340190
N5	C10	1.301793
N6	H37	1.012366
N6	C15	1.369518
N6	C16	1.364378
C7	C9	1.546171
C7	C10	1.508716
C7	C11	1.530618
C7	C8	1.541481
C8	H26	1.092462
C8	C12	1.521236
C8	H25	1.094332
C9	H48	1.093598
C9	C13	1.520721
C9	H27	1.094083
C10	C14	1.422476
C11	H30	1.091641
C11	H29	1.090216
C11	H28	1.090278
C12	H31	1.090980
C12	H33	1.090967
C12	H32	1.090222
C13	H35	1.091256
C13	H36	1.090505
C13	H34	1.091277
C14	H47	1.072924
C14	C15	1.357355
C16	C17	1.491828
C17	C19	1.398784
C17	C18	1.398014
C18	C20	1.393148
C19	C21	1.392614
C20	H38	1.080734
C20	C22	1.385301
C21	H39	1.080650
C21	C22	1.385505
C22	H40	1.082395
C23	H43	1.092684
C23	H41	1.087584
C23	H42	1.092837
C24	H45	1.087661
C24	H44	1.092680
C24	H46	1.092699

Solvation input


CPCM Dielectric	-0.03472082Eh
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	-1110.85248776	Eh
Nuclear Repulsion	2088.46048360	Eh
Electronic Energy	-3199.31297137	Eh
One Electron Energy	-5662.45216390	Eh
Two Electron Energy	2463.13919253	Eh
Potential Energy	-2216.86707421	Eh
Kinetic Energy	1106.01458645	Eh
Virial Ratio	2.00437417
Dispersion correction	-0.022049200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.84677	-27.08164	-2.23487
y	11.34108	-11.93970	-0.59862
z	-1.13722	1.26332	0.12610
μ [Debye]			5.88957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85248776	Eh
Final Single Point Energy	-1110.87453696
CPCM Dielectric	-0.03472082	Eh
Nuclear Repulsion	2088.4604836	Eh
Dispersion correction	-0.022049200	Eh

Report data

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