isoxaben_CONF134_octanol

Title:	isoxaben_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371508
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_CONF134_octanol
O	1.358194	0.689232	1.703028
O	-0.756181	-0.625450	-1.549450
O	-2.115937	-2.176374	1.425194
O	-3.180004	0.981442	-1.805842
N	2.710318	0.885184	1.542823
N	-0.527508	0.119696	0.571174
C	4.362302	0.813739	-0.256290
C	4.683594	2.322639	-0.335600
C	5.387944	0.170781	0.697077
C	2.964080	0.647324	0.287466
C	4.468208	0.180054	-1.642816
C	3.733424	3.170152	-1.167244
C	5.254956	-1.330261	0.902646
C	1.787559	0.285979	-0.420423
C	0.824243	0.337100	0.537131
C	-1.252498	-0.386211	-0.468660
C	-2.699508	-0.600303	-0.175722
C	-3.104385	-1.542160	0.775956
C	-3.657578	0.091500	-0.925461
C	-4.459759	-1.786604	0.986185
C	-5.013330	-0.148090	-0.713971
C	-5.388247	-1.083845	0.236429
C	-2.447518	-3.139768	2.409074
C	-4.089838	1.688642	-2.628669
H	4.715846	2.721291	0.682420
H	5.697803	2.423305	-0.734523
H	6.384327	0.390387	0.300910
H	4.212462	-0.879911	-1.633166
H	5.491464	0.269293	-2.012868
H	3.815454	0.660713	-2.371836
H	4.059928	4.211301	-1.162429
H	3.694961	2.853242	-2.210129
H	2.714525	3.152193	-0.776890
H	4.272685	-1.608076	1.288533
H	5.422304	-1.891210	-0.017510
H	5.994179	-1.678005	1.626079
H	-1.001046	0.306450	1.446068
H	-4.797988	-2.512577	1.711754
H	-5.775287	0.377954	-1.271445
H	-6.441913	-1.272333	0.397377
H	-1.503446	-3.507809	2.804079
H	-3.001900	-3.980500	1.985488
H	-3.024312	-2.704558	3.228499
H	-3.486570	2.321186	-3.275808
H	-4.683524	1.015474	-3.251742
H	-4.760723	2.323912	-2.045092
H	1.693554	0.044399	-1.462021
H	5.332344	0.672274	1.666662

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	1.375610
O1	C15	1.329818
O2	C16	1.213125
O3	C23	1.416366
O3	C18	1.341927
O4	C24	1.415971
O4	C19	1.339830
N5	C10	1.302649
N6	C16	1.364847
N6	H37	1.012203
N6	C15	1.369545
C7	C10	1.509433
C7	C8	1.544765
C7	C11	1.528145
C7	C9	1.540859
C8	H26	1.094483
C8	H25	1.093768
C8	C12	1.520767
C9	H27	1.094511
C9	C13	1.520879
C9	H48	1.093015
C10	C14	1.419816
C11	H28	1.090424
C11	H29	1.091767
C11	H30	1.090225
C12	H31	1.091155
C12	H33	1.091263
C12	H32	1.090651
C13	H35	1.090576
C13	H34	1.091305
C13	H36	1.091207
C14	H47	1.073370
C14	C15	1.359228
C16	C17	1.491806
C17	C18	1.398825
C17	C19	1.399499
C18	C20	1.393193
C19	C21	1.392909
C20	C22	1.384953
C20	H38	1.080688
C21	H39	1.080777
C21	C22	1.385446
C22	H40	1.082425
C23	H42	1.092518
C23	H41	1.087545
C23	H43	1.092500
C24	H44	1.087581
C24	H46	1.092802
C24	H45	1.092629

Solvation input


CPCM Dielectric	-0.03449253Eh
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	-1110.85356737	Eh
Nuclear Repulsion	2094.24723796	Eh
Electronic Energy	-3205.10080534	Eh
One Electron Energy	-5674.12405010	Eh
Two Electron Energy	2469.02324476	Eh
Potential Energy	-2216.85788310	Eh
Kinetic Energy	1106.00431573	Eh
Virial Ratio	2.00438448
Dispersion correction	-0.022081609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.62712	-25.90821	-2.28109
y	3.73968	-3.93166	-0.19198
z	-4.62846	5.04725	0.41878
μ [Debye]			5.91513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85356737	Eh
Final Single Point Energy	-1110.87564898
CPCM Dielectric	-0.03449253	Eh
Nuclear Repulsion	2094.24723796	Eh
Dispersion correction	-0.022081609	Eh

Report data

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