isoxaben_CONF38_octanol

Title:	isoxaben_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371487
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_CONF38_octanol
O	0.916354	2.301705	0.892785
O	-3.207768	0.969907	2.042690
O	-2.414971	-1.902211	2.098229
O	-1.895353	1.267673	-1.230778
N	2.104440	1.960682	0.294950
N	-1.050390	1.410876	1.633625
C	3.145664	-0.069647	-0.629623
C	2.595191	-0.472810	-2.017358
C	4.415934	0.780415	-0.795775
C	2.052888	0.677183	0.084756
C	3.457668	-1.354783	0.144330
C	2.262022	0.676013	-2.957000
C	5.205073	1.058576	0.475952
C	0.833456	0.127303	0.563857
C	0.171021	1.207335	1.042943
C	-2.203802	0.709548	1.414321
C	-2.158817	-0.366165	0.384174
C	-2.299183	-1.697397	0.777715
C	-2.017200	-0.041965	-0.965471
C	-2.276977	-2.710209	-0.178844
C	-1.999379	-1.048206	-1.926959
C	-2.126714	-2.365296	-1.512627
C	-2.562310	-3.226459	2.575977
C	-1.730109	1.680738	-2.574765
H	3.335971	-1.124884	-2.490603
H	1.701526	-1.087603	-1.871401
H	5.064905	0.256681	-1.505044
H	3.729061	-1.159703	1.181954
H	4.289857	-1.883643	-0.324520
H	2.604232	-2.034825	0.151311
H	1.808216	0.294165	-3.872515
H	1.555129	1.379873	-2.513630
H	3.147929	1.239586	-3.250645
H	5.618390	0.149189	0.913231
H	6.047127	1.717236	0.256891
H	4.599994	1.550060	1.238041
H	-1.128683	2.200298	2.265223
H	-2.371349	-3.751478	0.095477
H	-1.890171	-0.826929	-2.979247
H	-2.109512	-3.151183	-2.256863
H	-1.690009	-3.843096	2.345940
H	-3.458310	-3.706878	2.175889
H	-2.660994	-3.151966	3.656624
H	-2.595637	1.420203	-3.188717
H	-1.631868	2.763595	-2.551926
H	-0.829306	1.256748	-3.024873
H	0.521241	-0.901787	0.553767
H	4.163260	1.731375	-1.269286

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	1.373045
O1	C15	1.332559
O2	C16	1.212676
O3	C18	1.341310
O3	C23	1.415480
O4	C19	1.341785
O4	C24	1.415708
N5	C10	1.301618
N6	H37	1.014018
N6	C15	1.371925
N6	C16	1.367594
C7	C8	1.546405
C7	C11	1.532294
C7	C10	1.504078
C7	C9	1.537465
C8	H26	1.094491
C8	H25	1.094494
C8	C12	1.521093
C9	H48	1.091962
C9	C13	1.522302
C9	H27	1.094771
C10	C14	1.420887
C11	H29	1.091811
C11	H28	1.090126
C11	H30	1.091265
C12	H31	1.090832
C12	H33	1.090263
C12	H32	1.091647
C13	H36	1.090164
C13	H35	1.091272
C13	H34	1.090426
C14	H47	1.075456
C14	C15	1.354553
C16	C17	1.490096
C17	C19	1.395243
C17	C18	1.395262
C18	C20	1.393301
C19	C21	1.391868
C20	C22	1.385829
C20	H38	1.080925
C21	H39	1.080833
C21	C22	1.386583
C22	H40	1.082498
C23	H41	1.092734
C23	H43	1.087697
C23	H42	1.092561
C24	H45	1.087544
C24	H46	1.092616
C24	H44	1.092682

Solvation input


CPCM Dielectric	-0.03518784Eh
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	-1110.84892895	Eh
Nuclear Repulsion	2229.85319024	Eh
Electronic Energy	-3340.70211918	Eh
One Electron Energy	-5944.41699169	Eh
Two Electron Energy	2603.71487251	Eh
Potential Energy	-2216.87813639	Eh
Kinetic Energy	1106.02920744	Eh
Virial Ratio	2.00435768
Dispersion correction	-0.026612731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.38888	-25.61278	0.77610
y	-10.04080	7.64759	-2.39321
z	-15.07439	13.51410	-1.56029
μ [Debye]			7.52487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84892895	Eh
Final Single Point Energy	-1110.87554168
CPCM Dielectric	-0.03518784	Eh
Nuclear Repulsion	2229.85319024	Eh
Dispersion correction	-0.026612731	Eh

Report data

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