isoxaben_CONF154_octanol

Title:	isoxaben_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371501
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_CONF154_octanol
O	1.788237	-1.215752	-0.427980
O	-1.271922	1.224094	0.664290
O	-2.125479	-2.294405	1.049775
O	-3.332884	1.490246	-1.354491
N	3.069771	-0.761881	-0.218915
N	-0.383868	-0.531436	-0.446676
C	4.165398	1.359573	0.377371
C	3.991460	1.930842	1.801239
C	5.484144	0.571067	0.292950
C	2.966804	0.502586	0.068953
C	4.180503	2.538324	-0.602179
C	3.926191	0.905858	2.922640
C	5.963049	0.189139	-1.102282
C	1.608126	0.925711	0.061064
C	0.934762	-0.206666	-0.259653
C	-1.429644	0.178209	0.070935
C	-2.772564	-0.426411	-0.169011
C	-3.101005	-1.677749	0.364441
C	-3.736274	0.307687	-0.870714
C	-4.380003	-2.200413	0.187028
C	-5.014872	-0.214628	-1.051911
C	-5.311989	-1.458652	-0.519614
C	-2.376463	-3.573025	1.604936
C	-4.266606	2.309582	-2.033572
H	4.823501	2.617752	1.984334
H	3.085782	2.544147	1.825026
H	6.256563	1.187337	0.764483
H	5.065229	3.156250	-0.434095
H	3.305472	3.177055	-0.468712
H	4.193255	2.212667	-1.642894
H	3.752973	1.404816	3.877521
H	3.111823	0.192609	2.780902
H	4.851686	0.337875	3.021922
H	5.224716	-0.393573	-1.652389
H	6.217839	1.062078	-1.704294
H	6.866255	-0.419673	-1.029387
H	-0.577174	-1.410093	-0.910436
H	-4.658881	-3.162788	0.591875
H	-5.774418	0.325951	-1.598593
H	-6.306247	-1.862974	-0.659470
H	-1.453714	-3.878357	2.093135
H	-2.627339	-4.308863	0.837012
H	-3.174516	-3.543808	2.350638
H	-4.638025	1.837546	-2.946511
H	-5.113274	2.577193	-1.396571
H	-3.733293	3.218230	-2.303807
H	1.221025	1.910298	0.249307
H	5.410211	-0.332003	0.902695

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	1.375513
O1	C15	1.332294
O2	C16	1.212774
O3	C23	1.416357
O3	C18	1.342236
O4	C19	1.339854
O4	C24	1.415733
N5	C10	1.300902
N6	H37	1.012165
N6	C16	1.365710
N6	C15	1.370853
C7	C8	1.544022
C7	C11	1.532710
C7	C10	1.505382
C7	C9	1.538818
C8	H25	1.094377
C8	H26	1.094057
C8	C12	1.520655
C9	H48	1.092149
C9	C13	1.523775
C9	H27	1.094880
C10	C14	1.423061
C11	H30	1.090552
C11	H29	1.091545
C11	H28	1.092165
C12	H33	1.090414
C12	H32	1.091792
C12	H31	1.091220
C13	H34	1.089636
C13	H36	1.091672
C13	H35	1.090577
C14	H47	1.074567
C14	C15	1.355934
C16	C17	1.492171
C17	C19	1.400009
C17	C18	1.399390
C18	C20	1.393014
C19	C21	1.393003
C20	H38	1.080666
C20	C22	1.384973
C21	H39	1.080739
C21	C22	1.385357
C22	H40	1.082398
C23	H41	1.087673
C23	H43	1.092618
C23	H42	1.092750
C24	H44	1.092807
C24	H46	1.087700
C24	H45	1.092810

Solvation input


CPCM Dielectric	-0.03467298Eh
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	-1110.85251502	Eh
Nuclear Repulsion	2091.35018922	Eh
Electronic Energy	-3202.20270424	Eh
One Electron Energy	-5668.40474575	Eh
Two Electron Energy	2466.20204152	Eh
Potential Energy	-2216.85467360	Eh
Kinetic Energy	1106.00215859	Eh
Virial Ratio	2.00438549
Dispersion correction	-0.022041307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.10833	-26.19956	-2.09123
y	7.82526	-8.56380	-0.73854
z	3.71178	-4.42877	-0.71700
μ [Debye]			5.92451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85251502	Eh
Final Single Point Energy	-1110.87455632
CPCM Dielectric	-0.03467298	Eh
Nuclear Repulsion	2091.35018922	Eh
Dispersion correction	-0.022041307	Eh

Report data

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