isoxaben_CONF45_octanol

Title:	isoxaben_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371485
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_CONF45_octanol
O	1.217259	0.965284	2.189571
O	-3.210945	1.443461	1.635927
O	-1.456852	-1.608149	1.588646
O	-2.866466	1.684125	-1.339914
N	2.408165	0.592076	1.620108
N	-0.973412	1.364148	1.692897
C	3.234313	-0.120303	-0.570102
C	4.566004	0.602181	-0.293899
C	3.449486	-1.625506	-0.293544
C	2.158727	0.379820	0.358919
C	2.809831	0.090998	-2.022912
C	4.570972	2.101954	-0.547783
C	2.211035	-2.504963	-0.380717
C	0.797067	0.635349	0.055284
C	0.270156	0.987164	1.254455
C	-2.184428	0.982259	1.184923
C	-2.171083	-0.011949	0.074203
C	-1.815918	-1.337561	0.323691
C	-2.561914	0.384380	-1.204873
C	-1.840132	-2.272029	-0.707644
C	-2.581047	-0.543624	-2.243490
C	-2.220532	-1.854457	-1.973627
C	-1.155767	-2.945639	1.942570
C	-3.292521	2.159727	-2.602968
H	4.863289	0.411948	0.740668
H	5.330990	0.130528	-0.918155
H	4.203239	-1.987220	-0.999562
H	1.918296	-0.480667	-2.282716
H	3.608195	-0.229707	-2.694815
H	2.594860	1.137420	-2.241852
H	3.809260	2.620427	0.036482
H	5.535608	2.527695	-0.267873
H	4.408573	2.345837	-1.598240
H	2.476182	-3.546150	-0.191278
H	1.460473	-2.224301	0.359591
H	1.738844	-2.467778	-1.363262
H	-1.007561	1.963097	2.510539
H	-1.569844	-3.305684	-0.543809
H	-2.867214	-0.264917	-3.247928
H	-2.235824	-2.576939	-2.779579
H	-0.292914	-3.331123	1.394916
H	-2.009194	-3.608650	1.780845
H	-0.917752	-2.934823	3.003800
H	-2.513229	2.057848	-3.362196
H	-4.197449	1.652320	-2.945757
H	-3.515241	3.216396	-2.471979
H	0.308124	0.576532	-0.900171
H	3.887386	-1.731633	0.703223

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	1.371798
O1	C15	1.331137
O2	C16	1.212373
O3	C18	1.342482
O3	C23	1.415907
O4	C19	1.341762
O4	C24	1.415283
N5	C10	1.303023
N6	H37	1.014123
N6	C15	1.371426
N6	C16	1.367639
C7	C9	1.545451
C7	C11	1.528231
C7	C8	1.540023
C7	C10	1.506681
C8	H26	1.094237
C8	C12	1.521118
C8	H25	1.093113
C9	H48	1.093876
C9	C13	1.521448
C9	H27	1.094277
C10	C14	1.418311
C11	H29	1.091646
C11	H28	1.090474
C11	H30	1.090480
C12	H31	1.091048
C12	H32	1.090930
C12	H33	1.090556
C13	H34	1.090991
C13	H35	1.090949
C13	H36	1.090753
C14	H47	1.074904
C14	C15	1.356252
C16	C17	1.490747
C17	C19	1.394941
C17	C18	1.394860
C18	C20	1.391930
C19	C21	1.392940
C20	C22	1.386284
C20	H38	1.080898
C21	C22	1.386030
C21	H39	1.080956
C22	H40	1.082485
C23	H43	1.087648
C23	H41	1.092263
C23	H42	1.092738
C24	H44	1.092750
C24	H46	1.087801
C24	H45	1.092639

Solvation input


CPCM Dielectric	-0.03523842Eh
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	-1110.84880186	Eh
Nuclear Repulsion	2234.15142492	Eh
Electronic Energy	-3345.00022678	Eh
One Electron Energy	-5953.03566921	Eh
Two Electron Energy	2608.03544242	Eh
Potential Energy	-2216.88032089	Eh
Kinetic Energy	1106.03151903	Eh
Virial Ratio	2.00435547
Dispersion correction	-0.026925388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.70933	-23.19626	0.51307
y	-9.26275	7.86308	-1.39967
z	-17.15949	14.67540	-2.48409
μ [Debye]			7.36377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84880186	Eh
Final Single Point Energy	-1110.87572725
CPCM Dielectric	-0.03523842	Eh
Nuclear Repulsion	2234.15142492	Eh
Dispersion correction	-0.026925388	Eh

Report data

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