isoxaben_CONF103_octanol

Title:	isoxaben_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371513
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_CONF103_octanol
O	1.390242	0.425161	1.821462
O	-0.766099	-0.288083	-1.595146
O	-2.225696	-2.209891	1.086307
O	-3.090008	1.492598	-1.571931
N	2.755234	0.554571	1.694378
N	-0.508448	0.103637	0.615567
C	4.411899	0.528551	-0.114610
C	4.757821	-0.815827	-0.789747
C	4.458648	1.622385	-1.201365
C	3.011772	0.443828	0.424364
C	5.418536	0.840867	0.991141
C	4.754514	-2.033713	0.121282
C	4.052548	3.017899	-0.754221
C	1.825056	0.237166	-0.331875
C	0.854192	0.239658	0.616604
C	-1.253927	-0.190283	-0.488981
C	-2.712549	-0.361120	-0.227567
C	-3.174817	-1.420792	0.558992
C	-3.624497	0.499548	-0.847836
C	-4.542607	-1.615105	0.736631
C	-4.992765	0.309288	-0.670015
C	-5.425384	-0.744262	0.119150
C	-2.614216	-3.298408	1.904606
C	-3.952693	2.372183	-2.269344
H	4.058828	-0.983024	-1.614458
H	5.745542	-0.709902	-1.248994
H	5.478767	1.650361	-1.595972
H	5.223079	1.799109	1.472301
H	6.424485	0.882926	0.568324
H	5.422700	0.085641	1.776603
H	5.516141	-1.970955	0.899193
H	3.790380	-2.180251	0.611940
H	4.961129	-2.936286	-0.455785
H	3.027590	3.047519	-0.379869
H	4.702620	3.409646	0.028784
H	4.107354	3.713371	-1.593076
H	-0.978309	0.183778	1.508543
H	-4.926473	-2.428446	1.335976
H	-5.719797	0.963876	-1.129316
H	-6.488824	-0.892736	0.255870
H	-3.169377	-2.968176	2.785936
H	-1.693890	-3.776900	2.231554
H	-3.212427	-4.028432	1.354344
H	-3.310266	3.067783	-2.804468
H	-4.575080	1.841693	-2.994090
H	-4.594371	2.939326	-1.590813
H	1.733865	0.121046	-1.395652
H	3.822544	1.316188	-2.037381

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	1.376990
O1	C15	1.331707
O2	C16	1.212906
O3	C23	1.416132
O3	C18	1.342225
O4	C24	1.415726
O4	C19	1.340202
N5	C10	1.300389
N6	C16	1.364608
N6	H37	1.012224
N6	C15	1.369412
C7	C11	1.527594
C7	C9	1.542626
C7	C10	1.502673
C7	C8	1.543640
C8	H26	1.094404
C8	H25	1.093935
C8	C12	1.520931
C9	H27	1.094139
C9	C13	1.520630
C9	H48	1.094216
C10	C14	1.422287
C11	H28	1.089929
C11	H29	1.092006
C11	H30	1.089649
C12	H31	1.090486
C12	H32	1.091684
C12	H33	1.091024
C13	H34	1.091584
C13	H36	1.091037
C13	H35	1.090484
C14	H47	1.073974
C14	C15	1.357275
C16	C17	1.491677
C17	C18	1.398310
C17	C19	1.398975
C18	C20	1.392897
C19	C21	1.392830
C20	C22	1.385260
C20	H38	1.080783
C21	H39	1.080749
C21	C22	1.385608
C22	H40	1.082424
C23	H41	1.092703
C23	H42	1.087589
C23	H43	1.092511
C24	H44	1.087626
C24	H46	1.092614
C24	H45	1.092722

Solvation input


CPCM Dielectric	-0.03510795Eh
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	-1110.85537938	Eh
Nuclear Repulsion	2097.92609641	Eh
Electronic Energy	-3208.78147579	Eh
One Electron Energy	-5681.44777768	Eh
Two Electron Energy	2472.66630189	Eh
Potential Energy	-2216.86719242	Eh
Kinetic Energy	1106.01181303	Eh
Virial Ratio	2.00437931
Dispersion correction	-0.022191995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.92663	-26.20838	-2.28175
y	2.16714	-2.42438	-0.25723
z	-3.58151	3.86564	0.28414
μ [Debye]			5.88101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85537938	Eh
Final Single Point Energy	-1110.87757138
CPCM Dielectric	-0.03510795	Eh
Nuclear Repulsion	2097.92609641	Eh
Dispersion correction	-0.022191995	Eh

Report data

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