isoxaben_CONF145_octanol

Title:	isoxaben_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371504
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_CONF145_octanol
O	0.308492	0.485858	-0.588377
O	-2.927108	1.688239	1.681891
O	-1.191065	-1.443810	1.520996
O	-3.461537	1.531706	-1.204815
N	1.559365	0.071044	-0.984222
N	-0.745648	1.464086	1.244487
C	3.828475	0.011478	-0.055110
C	4.619122	1.310286	0.206200
C	4.168647	-0.980221	1.077165
C	2.361135	0.324618	0.008381
C	4.211960	-0.579578	-1.410944
C	4.364514	2.449308	-0.768956
C	3.441824	-2.315080	1.028022
C	1.657178	0.895362	1.101231
C	0.380868	0.956149	0.651362
C	-2.055425	1.103776	1.072733
C	-2.358678	-0.009126	0.130135
C	-1.932513	-1.308265	0.409388
C	-3.125965	0.247948	-1.007432
C	-2.277796	-2.355691	-0.439137
C	-3.467751	-0.794547	-1.865722
C	-3.039543	-2.077168	-1.563019
C	-0.678848	-2.722135	1.848637
C	-4.233353	1.871042	-2.341476
H	4.402612	1.654974	1.221859
H	5.683223	1.056027	0.197626
H	5.248754	-1.153837	1.051616
H	5.281799	-0.797480	-1.425943
H	4.001846	0.101964	-2.235079
H	3.683191	-1.508211	-1.625363
H	4.949042	3.325305	-0.484758
H	4.648226	2.193139	-1.790027
H	3.316424	2.753628	-0.782198
H	3.680316	-2.884963	0.129511
H	3.725887	-2.930666	1.882503
H	2.357249	-2.194644	1.065418
H	-0.574492	2.136530	1.982867
H	-1.965644	-3.371572	-0.242662
H	-4.052596	-0.624897	-2.758692
H	-3.306838	-2.888441	-2.227800
H	-0.039697	-3.121428	1.057707
H	-1.477445	-3.437577	2.059639
H	-0.082964	-2.591317	2.748882
H	-5.205250	1.371446	-2.339777
H	-4.395208	2.945473	-2.290669
H	-3.711888	1.639856	-3.273588
H	2.033427	1.195469	2.064182
H	3.966320	-0.498479	2.038691

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	C15	1.327917
O1	N5	1.376026
O2	C16	1.213467
O3	C18	1.343052
O3	C23	1.415567
O4	C19	1.341493
O4	C24	1.415220
N5	C10	1.300921
N6	C15	1.370706
N6	H37	1.013252
N6	C16	1.369247
C7	C11	1.527970
C7	C9	1.543124
C7	C10	1.501724
C7	C8	1.542825
C8	H25	1.094189
C8	H26	1.094090
C8	C12	1.520896
C9	C13	1.520702
C9	H48	1.094323
C9	H27	1.094270
C10	C14	1.419727
C11	H28	1.091907
C11	H30	1.089923
C11	H29	1.089883
C12	H31	1.090785
C12	H32	1.090276
C12	H33	1.091457
C13	H36	1.091882
C13	H35	1.090768
C13	H34	1.090398
C14	C15	1.354638
C14	H47	1.076523
C16	C17	1.489632
C17	C19	1.396021
C17	C18	1.395479
C18	C20	1.391516
C19	C21	1.392938
C20	C22	1.385981
C20	H38	1.080766
C21	C22	1.385680
C21	H39	1.080842
C22	H40	1.082379
C23	H43	1.087489
C23	H41	1.092483
C23	H42	1.092765
C24	H46	1.092797
C24	H45	1.087741
C24	H44	1.092787

Solvation input


CPCM Dielectric	-0.03862353Eh
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	-1110.84931519	Eh
Nuclear Repulsion	2202.10556037	Eh
Electronic Energy	-3312.95487556	Eh
One Electron Energy	-5889.93252077	Eh
Two Electron Energy	2576.97764521	Eh
Potential Energy	-2216.88673454	Eh
Kinetic Energy	1106.03741935	Eh
Virial Ratio	2.00435057
Dispersion correction	-0.025179641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.21595	-28.69051	1.52544
y	-7.27209	6.29817	-0.97392
z	-3.65005	3.81113	0.16107
μ [Debye]			4.61841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84931519	Eh
Final Single Point Energy	-1110.87449484
CPCM Dielectric	-0.03862353	Eh
Nuclear Repulsion	2202.10556037	Eh
Dispersion correction	-0.025179641	Eh

Report data

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