isoxaben_CONF141_octanol

Title:	isoxaben_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371507
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_CONF141_octanol
O	1.429705	-0.359894	1.655555
O	-0.879108	0.327219	-1.631899
O	-2.090431	-2.520661	0.301921
O	-3.317824	1.745319	-1.053878
N	2.773964	-0.087284	1.551955
N	-0.550244	-0.095435	0.563510
C	4.280215	1.001065	-0.061689
C	5.395063	0.719853	0.961049
C	4.583630	0.260194	-1.382568
C	2.931808	0.543861	0.425580
C	4.200114	2.500825	-0.369781
C	5.401963	1.590596	2.211178
C	4.656666	-1.256062	-1.291768
C	1.693911	0.703448	-0.256744
C	0.803720	0.113255	0.579128
C	-1.323826	-0.024679	-0.559730
C	-2.753997	-0.396453	-0.357910
C	-3.110852	-1.683278	0.059277
C	-3.749900	0.536509	-0.670665
C	-4.453377	-2.033655	0.180004
C	-5.093241	0.189015	-0.549650
C	-5.419038	-1.089607	-0.127527
C	-2.369469	-3.835956	0.745902
C	-4.265641	2.733645	-1.411864
H	5.362260	-0.330098	1.259796
H	6.349309	0.852950	0.441366
H	3.825485	0.536724	-2.121344
H	3.501818	2.702082	-1.184055
H	5.178161	2.877187	-0.676767
H	3.873862	3.083788	0.492068
H	6.185213	1.255470	2.893781
H	5.606581	2.637026	1.982745
H	4.458586	1.545432	2.754883
H	4.844985	-1.682454	-2.278121
H	5.459864	-1.596294	-0.637642
H	3.724283	-1.691329	-0.927135
H	-0.973775	-0.413106	1.425680
H	-4.754156	-3.021779	0.497956
H	-5.882206	0.892640	-0.773728
H	-6.463107	-1.359665	-0.035107
H	-2.937599	-4.404372	0.005991
H	-2.909596	-3.840008	1.695735
H	-1.405640	-4.318411	0.891300
H	-4.913063	3.002368	-0.573509
H	-3.693525	3.611082	-1.704911
H	-4.882876	2.419613	-2.257178
H	1.516224	1.189309	-1.198189
H	5.531891	0.648001	-1.767651

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	1.375530
O1	C15	1.332074
O2	C16	1.212911
O3	C23	1.415974
O3	C18	1.342142
O4	C24	1.415380
O4	C19	1.339688
N5	C10	1.300761
N6	C15	1.370042
N6	C16	1.365688
N6	H37	1.011746
C7	C8	1.538817
C7	C11	1.533172
C7	C10	1.504881
C7	C9	1.544562
C8	H26	1.094701
C8	C12	1.523504
C8	H25	1.092119
C9	C13	1.520727
C9	H27	1.094094
C9	H48	1.094478
C10	C14	1.422471
C11	H29	1.092000
C11	H28	1.091405
C11	H30	1.090445
C12	H32	1.090443
C12	H31	1.091667
C12	H33	1.089778
C13	H36	1.091674
C13	H34	1.090947
C13	H35	1.090305
C14	H47	1.074222
C14	C15	1.356263
C16	C17	1.491421
C17	C18	1.399039
C17	C19	1.400020
C18	C20	1.392736
C19	C21	1.392825
C20	C22	1.385028
C20	H38	1.080718
C21	H39	1.080632
C21	C22	1.385354
C22	H40	1.082383
C23	H43	1.087598
C23	H42	1.092674
C23	H41	1.092400
C24	H45	1.087699
C24	H46	1.092772
C24	H44	1.092798

Solvation input


CPCM Dielectric	-0.03453383Eh
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	-1110.85302431	Eh
Nuclear Repulsion	2092.13024913	Eh
Electronic Energy	-3202.98327344	Eh
One Electron Energy	-5669.95656177	Eh
Two Electron Energy	2466.97328833	Eh
Potential Energy	-2216.86655873	Eh
Kinetic Energy	1106.01353441	Eh
Virial Ratio	2.00437562
Dispersion correction	-0.022044213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.09206	-27.38137	-2.28931
y	4.56926	-4.85305	-0.28379
z	-1.24851	1.62102	0.37251
μ [Debye]			5.93947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85302431	Eh
Final Single Point Energy	-1110.87506853
CPCM Dielectric	-0.03453383	Eh
Nuclear Repulsion	2092.13024913	Eh
Dispersion correction	-0.022044213	Eh

Report data

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