isoxaben_CONF30_octanol

Title:	isoxaben_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371488
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_CONF30_octanol
O	0.928705	2.101848	1.149513
O	-3.091369	0.524557	2.271469
O	-2.565283	-2.205499	1.279077
O	-1.658440	1.873841	-0.716058
N	2.079345	1.873892	0.442346
N	-0.919559	1.002650	1.979572
C	3.228302	-0.033148	-0.596031
C	3.955982	-1.010263	0.353346
C	2.644412	-0.859581	-1.759665
C	2.096725	0.602486	0.160736
C	4.201767	1.017110	-1.127576
C	4.552668	-0.393636	1.609661
C	1.841399	-0.076185	-2.787248
C	0.958569	-0.053648	0.703435
C	0.272735	0.948656	1.296278
C	-2.106033	0.463065	1.566519
C	-2.119948	-0.188515	0.224029
C	-2.400419	-1.552499	0.119038
C	-1.906409	0.572285	-0.927388
C	-2.454458	-2.156338	-1.135438
C	-1.958451	-0.025008	-2.183298
C	-2.231753	-1.381497	-2.262544
C	-2.859034	-3.589810	1.250015
C	-1.285134	2.692586	-1.808577
H	3.257143	-1.801763	0.641790
H	4.747383	-1.502184	-0.220555
H	3.476308	-1.366639	-2.257714
H	5.006779	0.526509	-1.678355
H	4.656901	1.604299	-0.330558
H	3.718628	1.721011	-1.805274
H	3.796820	0.094419	2.227931
H	5.017906	-1.166459	2.223157
H	5.323905	0.344006	1.384267
H	2.456800	0.633046	-3.341906
H	1.393240	-0.753556	-3.515882
H	1.025143	0.483539	-2.327289
H	-0.949425	1.551652	2.831878
H	-2.660584	-3.211424	-1.247291
H	-1.795429	0.542893	-3.088271
H	-2.274351	-1.851279	-3.236771
H	-2.054158	-4.169817	0.791917
H	-3.795093	-3.797364	0.725745
H	-2.965613	-3.900875	2.286875
H	-2.090458	2.788104	-2.540758
H	-1.072542	3.675368	-1.394066
H	-0.386804	2.320543	-2.306519
H	0.703004	-1.098610	0.662256
H	2.015918	-1.653997	-1.345951

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	1.369679
O1	C15	1.334799
O2	C16	1.213105
O3	C23	1.415433
O3	C18	1.341372
O4	C19	1.341714
O4	C24	1.415379
N5	C10	1.302336
N6	C16	1.367291
N6	H37	1.014259
N6	C15	1.375271
C7	C11	1.527487
C7	C10	1.502396
C7	C9	1.542065
C7	C8	1.544535
C8	H26	1.094378
C8	C12	1.521378
C8	H25	1.094554
C9	H48	1.094194
C9	H27	1.094172
C9	C13	1.521337
C10	C14	1.421419
C11	H29	1.089576
C11	H30	1.090034
C11	H28	1.091829
C12	H32	1.090907
C12	H33	1.090745
C12	H31	1.091678
C13	H35	1.091140
C13	H34	1.090584
C13	H36	1.091388
C14	H47	1.076548
C14	C15	1.351460
C16	C17	1.492324
C17	C18	1.396474
C17	C19	1.396487
C18	C20	1.393288
C19	C21	1.391681
C20	H38	1.080836
C20	C22	1.385765
C21	C22	1.386015
C21	H39	1.080770
C22	H40	1.082418
C23	H41	1.092743
C23	H42	1.092769
C23	H43	1.087750
C24	H45	1.087601
C24	H46	1.092410
C24	H44	1.092593

Solvation input


CPCM Dielectric	-0.03669822Eh
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	-1110.84951775	Eh
Nuclear Repulsion	2248.77361273	Eh
Electronic Energy	-3359.62313049	Eh
One Electron Energy	-5982.37036967	Eh
Two Electron Energy	2622.74723918	Eh
Potential Energy	-2216.87308267	Eh
Kinetic Energy	1106.02356491	Eh
Virial Ratio	2.00436334
Dispersion correction	-0.027728111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.22595	-24.21323	1.01272
y	-9.76935	7.79917	-1.97018
z	-15.26631	13.42669	-1.83962
μ [Debye]			7.31907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84951775	Eh
Final Single Point Energy	-1110.87724587
CPCM Dielectric	-0.03669822	Eh
Nuclear Repulsion	2248.77361273	Eh
Dispersion correction	-0.027728111	Eh

Report data

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