isoxaben_CONF115_octanol

Title:	isoxaben_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371511
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_CONF115_octanol
O	1.318877	1.463483	-1.177074
O	-0.761986	-1.082109	1.231490
O	-2.425262	-2.987760	-0.141237
O	-2.811355	1.643053	-0.110292
N	2.637101	1.699716	-0.865370
N	-0.447113	0.132340	-0.645891
C	4.338209	0.771971	0.634185
C	4.256418	0.727022	2.171919
C	4.979720	-0.551651	0.162938
C	2.949504	0.845916	0.064833
C	5.186004	1.960784	0.185201
C	3.585772	1.917863	2.837966
C	5.121227	-0.722990	-1.340838
C	1.845558	0.012384	0.396346
C	0.863850	0.462760	-0.424561
C	-1.220722	-0.573947	0.230515
C	-2.660378	-0.675354	-0.147480
C	-3.247937	-1.939871	-0.280559
C	-3.447276	0.474464	-0.286966
C	-4.606359	-2.051258	-0.568059
C	-4.806350	0.364619	-0.570928
C	-5.359952	-0.897443	-0.706360
C	-2.952335	-4.295324	-0.267725
C	-3.542876	2.849299	-0.222372
H	3.738373	-0.188427	2.472229
H	5.278077	0.628804	2.550944
H	5.967068	-0.623072	0.629537
H	4.762864	2.912897	0.504224
H	5.297699	2.009752	-0.896996
H	6.185906	1.880938	0.616606
H	2.546445	2.032015	2.525969
H	3.583436	1.790315	3.920639
H	4.099916	2.855248	2.627817
H	5.563759	-1.693421	-1.568058
H	4.158479	-0.681013	-1.852709
H	5.766464	0.034446	-1.785750
H	-0.887073	0.541011	-1.460531
H	-5.082016	-3.014421	-0.685327
H	-5.434384	1.237283	-0.680248
H	-6.416148	-0.985317	-0.926140
H	-3.715767	-4.502337	0.485920
H	-2.117833	-4.975434	-0.113348
H	-3.370258	-4.473288	-1.261543
H	-4.339227	2.912806	0.522141
H	-2.832580	3.652945	-0.043603
H	-3.971514	2.975797	-1.218823
H	1.812256	-0.786297	1.114044
H	4.395852	-1.385130	0.564286

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	1.375020
O1	C15	1.332206
O2	C16	1.212691
O3	C23	1.415461
O3	C18	1.339506
O4	C19	1.342091
O4	C24	1.415173
N5	C10	1.300710
N6	C16	1.365796
N6	C15	1.369959
N6	H37	1.012035
C7	C8	1.540564
C7	C10	1.502708
C7	C11	1.527619
C7	C9	1.544534
C8	C12	1.520358
C8	H25	1.093894
C8	H26	1.094118
C9	C13	1.520106
C9	H48	1.093924
C9	H27	1.094382
C10	C14	1.422453
C11	H30	1.091920
C11	H28	1.089652
C11	H29	1.089047
C12	H33	1.089586
C12	H31	1.091134
C12	H32	1.090163
C13	H36	1.089948
C13	H34	1.090504
C13	H35	1.091173
C14	H47	1.074286
C14	C15	1.356642
C16	C17	1.491902
C17	C18	1.400692
C17	C19	1.400266
C18	C20	1.392973
C19	C21	1.392761
C20	H38	1.080594
C20	C22	1.385034
C21	H39	1.080703
C21	C22	1.384781
C22	H40	1.082393
C23	H41	1.092549
C23	H42	1.087555
C23	H43	1.092705
C24	H44	1.092020
C24	H45	1.087348
C24	H46	1.092084

Solvation input


CPCM Dielectric	-0.03521907Eh
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	-1110.85450663	Eh
Nuclear Repulsion	2098.22615570	Eh
Electronic Energy	-3209.08066233	Eh
One Electron Energy	-5682.09853535	Eh
Two Electron Energy	2473.01787302	Eh
Potential Energy	-2216.88395947	Eh
Kinetic Energy	1106.02945284	Eh
Virial Ratio	2.00436250
Dispersion correction	-0.022199543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.63278	-25.79483	-2.16205
y	2.25246	-2.75703	-0.50458
z	5.37082	-6.13011	-0.75929
μ [Debye]			5.96406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85450663	Eh
Final Single Point Energy	-1110.87670618
CPCM Dielectric	-0.03521907	Eh
Nuclear Repulsion	2098.2261557	Eh
Dispersion correction	-0.022199543	Eh

Report data

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