isoxaben_CONF71_octanol

Title:	isoxaben_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371477
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_CONF71_octanol
O	1.183762	1.866941	1.798757
O	-3.164276	0.788075	2.068255
O	-2.386933	-2.081452	1.412662
O	-1.785805	1.848966	-0.945548
N	2.399463	1.621304	1.206879
N	-0.956802	1.118076	1.908282
C	3.328589	0.093435	-0.462121
C	3.161291	-1.412828	-0.722419
C	3.267850	0.868884	-1.799864
C	2.219960	0.597909	0.422646
C	4.691449	0.368846	0.176622
C	3.278639	-2.306818	0.503642
C	1.957574	0.801850	-2.570846
C	0.884758	0.120306	0.493071
C	0.295340	0.973062	1.368768
C	-2.138727	0.610526	1.446524
C	-2.101661	-0.152351	0.167164
C	-2.265342	-1.537020	0.192445
C	-1.947430	0.520362	-1.044351
C	-2.263040	-2.256857	-1.000278
C	-1.952277	-0.191613	-2.240634
C	-2.109139	-1.568532	-2.193497
C	-2.522030	-3.486312	1.524559
C	-1.675177	2.615755	-2.131032
H	2.199551	-1.601320	-1.205653
H	3.920820	-1.705675	-1.453659
H	3.502509	1.917494	-1.595565
H	5.483771	-0.051177	-0.446495
H	4.782242	-0.070483	1.170133
H	4.881886	1.438004	0.274072
H	4.280572	-2.288020	0.933226
H	2.576403	-2.024058	1.290110
H	3.063455	-3.342803	0.237365
H	1.130568	1.234976	-2.007062
H	2.044386	1.366369	-3.500696
H	1.678002	-0.217693	-2.839076
H	-1.023684	1.696490	2.739494
H	-2.378017	-3.331538	-1.014965
H	-1.836251	0.300971	-3.195766
H	-2.109413	-2.126264	-3.121160
H	-1.652290	-4.012113	1.123279
H	-3.424261	-3.849969	1.027092
H	-2.599991	-3.701445	2.587830
H	-0.801301	2.334154	-2.722909
H	-2.570876	2.533111	-2.751603
H	-1.562742	3.650473	-1.815417
H	0.462165	-0.723351	-0.020855
H	4.078594	0.493043	-2.431788

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	1.374258
O1	C15	1.331617
O2	C16	1.212363
O3	C18	1.341686
O3	C23	1.415770
O4	C24	1.416184
O4	C19	1.342041
N5	C10	1.301760
N6	H37	1.014864
N6	C15	1.371118
N6	C16	1.366665
C7	C8	1.537716
C7	C11	1.530108
C7	C10	1.505445
C7	C9	1.547439
C8	H26	1.094237
C8	H25	1.092698
C8	C12	1.521911
C9	H27	1.093794
C9	H48	1.094482
C9	C13	1.521752
C10	C14	1.419799
C11	H30	1.090349
C11	H28	1.092002
C11	H29	1.090100
C12	H31	1.090305
C12	H32	1.091614
C12	H33	1.091088
C13	H35	1.091256
C13	H34	1.090591
C13	H36	1.090677
C14	H47	1.074459
C14	C15	1.357001
C16	C17	1.490006
C17	C18	1.394539
C17	C19	1.394309
C18	C20	1.393111
C19	C21	1.392130
C20	C22	1.386091
C20	H38	1.080914
C21	H39	1.080915
C21	C22	1.386627
C22	H40	1.082416
C23	H41	1.092676
C23	H43	1.087615
C23	H42	1.092584
C24	H46	1.087610
C24	H44	1.092372
C24	H45	1.092801

Solvation input


CPCM Dielectric	-0.03542893Eh
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	-1110.84861215	Eh
Nuclear Repulsion	2242.92257984	Eh
Electronic Energy	-3353.77119199	Eh
One Electron Energy	-5970.36037040	Eh
Two Electron Energy	2616.58917841	Eh
Potential Energy	-2216.87782363	Eh
Kinetic Energy	1106.02921148	Eh
Virial Ratio	2.00435739
Dispersion correction	-0.027126813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.86043	-22.29644	0.56399
y	-11.33709	9.53693	-1.80016
z	-17.47061	15.10202	-2.36859
μ [Debye]			7.69660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84861215	Eh
Final Single Point Energy	-1110.87573896
CPCM Dielectric	-0.03542893	Eh
Nuclear Repulsion	2242.92257984	Eh
Dispersion correction	-0.027126813	Eh

Report data

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