isoxaben_CONF252_octanol

Title:	isoxaben_CONF252_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371491
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_CONF252_octanol
O	1.087539	1.732211	0.792300
O	-0.690669	-1.762524	-0.444123
O	-2.709024	-2.117854	1.755081
O	-2.721436	0.733020	-1.892207
N	2.461791	1.783995	0.786048
N	-0.666132	0.378641	0.287076
C	4.327565	0.327264	0.122544
C	4.608305	0.340449	-1.395640
C	5.195571	1.349903	0.878686
C	2.866891	0.638895	0.320444
C	4.588336	-1.086283	0.653885
C	4.427680	1.685451	-2.080731
C	6.697090	1.195364	0.683259
C	1.769469	-0.208048	0.000504
C	0.692117	0.549973	0.325284
C	-1.293551	-0.766077	-0.107761
C	-2.783880	-0.688181	-0.064095
C	-3.475402	-1.430548	0.895362
C	-3.481587	0.068548	-1.006808
C	-4.867516	-1.406297	0.922515
C	-4.874464	0.089108	-0.989997
C	-5.539715	-0.647945	-0.023259
C	-3.333687	-2.875597	2.774893
C	-3.356667	1.509059	-2.892068
H	5.628484	-0.017548	-1.558528
H	3.958101	-0.398611	-1.873167
H	4.910681	2.363378	0.589370
H	3.983281	-1.830429	0.133890
H	4.366356	-1.161846	1.720058
H	5.630840	-1.371192	0.509220
H	4.594332	1.589157	-3.154553
H	3.420946	2.084250	-1.945709
H	5.130311	2.434530	-1.712885
H	7.000633	1.348566	-0.353478
H	7.226373	1.937623	1.282697
H	7.063953	0.216378	0.993760
H	-1.236402	1.159859	0.585976
H	-5.430315	-1.962907	1.658449
H	-5.442398	0.662187	-1.709132
H	-6.621835	-0.631314	-0.006308
H	-3.925086	-2.247686	3.445722
H	-2.531368	-3.337278	3.345891
H	-3.969836	-3.664164	2.365725
H	-3.957455	2.314830	-2.463288
H	-2.560717	1.948380	-3.489012
H	-3.986529	0.897936	-3.542987
H	1.798364	-1.203650	-0.400434
H	4.966322	1.272367	1.945507

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	1.375242
O1	C15	1.331221
O2	C16	1.212235
O3	C23	1.415767
O3	C18	1.341209
O4	C24	1.416149
O4	C19	1.342864
N5	C10	1.300826
N6	H37	1.012349
N6	C15	1.369545
N6	C16	1.363793
C7	C10	1.506601
C7	C11	1.532462
C7	C8	1.543979
C7	C9	1.539797
C8	H26	1.094078
C8	H25	1.093371
C8	C12	1.520199
C9	H27	1.091786
C9	C13	1.522049
C9	H48	1.093926
C10	C14	1.422677
C11	H30	1.090374
C11	H29	1.091655
C11	H28	1.090981
C12	H31	1.090935
C12	H32	1.091231
C12	H33	1.090926
C13	H35	1.091061
C13	H34	1.091070
C13	H36	1.090602
C14	H47	1.073690
C14	C15	1.356748
C16	C17	1.493002
C17	C18	1.396377
C17	C19	1.395758
C18	C20	1.392590
C19	C21	1.393130
C20	H38	1.080813
C20	C22	1.386159
C21	H39	1.080798
C21	C22	1.385781
C22	H40	1.082381
C23	H42	1.087614
C23	H41	1.092720
C23	H43	1.092676
C24	H45	1.087604
C24	H44	1.092733
C24	H46	1.092654

Solvation input


CPCM Dielectric	-0.03489296Eh
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	-1110.85374009	Eh
Nuclear Repulsion	2082.11135280	Eh
Electronic Energy	-3192.96509289	Eh
One Electron Energy	-5649.76056198	Eh
Two Electron Energy	2456.79546909	Eh
Potential Energy	-2216.87032816	Eh
Kinetic Energy	1106.01658807	Eh
Virial Ratio	2.00437349
Dispersion correction	-0.022001424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.03563	-30.28579	-2.25016
y	2.66662	-2.49610	0.17052
z	-3.59927	3.54330	-0.05597
μ [Debye]			5.73763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85374009	Eh
Final Single Point Energy	-1110.87574152
CPCM Dielectric	-0.03489296	Eh
Nuclear Repulsion	2082.1113528	Eh
Dispersion correction	-0.022001424	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License