isoxaben_CONF98_water

Title:	isoxaben_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371427
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_CONF98_water
O	1.114307	1.315131	2.194157
O	-3.316750	1.501179	1.562707
O	-3.149096	1.426109	-1.376634
O	-1.288963	-1.431278	1.764680
N	2.330592	0.886735	1.714152
N	-1.078424	1.543455	1.606421
C	3.193969	-0.154526	-0.339536
C	2.832380	-1.654845	-0.455454
C	3.178955	0.505399	-1.730907
C	2.112785	0.460461	0.503975
C	4.563890	0.009008	0.318404
C	3.793116	-2.503820	-1.275199
C	3.394239	2.012145	-1.731526
C	0.749662	0.618870	0.136701
C	0.185898	1.147309	1.248003
C	-2.266654	1.042968	1.154682
C	-2.209964	-0.051249	0.148127
C	-2.689177	0.184560	-1.141912
C	-1.704758	-1.305571	0.491919
C	-2.635132	-0.826398	-2.098164
C	-1.648412	-2.319980	-0.457994
C	-2.113893	-2.059003	-1.737800
C	-3.667834	1.725489	-2.662100
C	-0.550780	-2.587414	2.123708
H	2.770390	-2.068571	0.555940
H	1.828310	-1.744725	-0.881642
H	3.956426	0.037397	-2.338795
H	5.347831	-0.352073	-0.347381
H	4.634513	-0.556606	1.248274
H	4.789920	1.049580	0.549256
H	3.451773	-3.539586	-1.287888
H	3.857163	-2.174818	-2.312553
H	4.801928	-2.503147	-0.861592
H	2.621761	2.539027	-1.168791
H	4.359665	2.287458	-1.305936
H	3.370006	2.397344	-2.751307
H	-1.144456	2.228787	2.350688
H	-2.984791	-0.669401	-3.108613
H	-1.258020	-3.299090	-0.219594
H	-2.070456	-2.845198	-2.480087
H	-4.004568	2.758373	-2.622619
H	-4.517778	1.088219	-2.914593
H	-2.905919	1.632986	-3.438973
H	-1.156124	-3.493290	2.054771
H	0.342554	-2.701516	1.505486
H	-0.247583	-2.448364	3.158300
H	0.290981	0.384168	-0.807674
H	2.231087	0.275178	-2.226460

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	1.375964
O1	C15	1.336157
O2	C16	1.216200
O3	C18	1.344643
O3	C23	1.418147
O4	C19	1.344845
O4	C24	1.417909
N5	C10	1.301414
N6	H37	1.013890
N6	C15	1.372554
N6	C16	1.366179
C7	C8	1.547624
C7	C11	1.528500
C7	C10	1.502890
C7	C9	1.540013
C8	H25	1.094500
C8	C12	1.521760
C8	H26	1.094473
C9	H27	1.092252
C9	H48	1.094088
C9	C13	1.522048
C10	C14	1.420594
C11	H28	1.090052
C11	H29	1.090672
C11	H30	1.089574
C12	H32	1.090159
C12	H33	1.090309
C12	H31	1.090636
C13	H34	1.091328
C13	H36	1.090376
C13	H35	1.090400
C14	H47	1.075787
C14	C15	1.353540
C16	C17	1.487843
C17	C18	1.396228
C17	C19	1.395260
C18	C20	1.392614
C19	C21	1.390876
C20	H38	1.080702
C20	C22	1.385954
C21	H39	1.080693
C21	C22	1.386609
C22	H40	1.082118
C23	H43	1.092064
C23	H41	1.087105
C23	H42	1.091911
C24	H45	1.092366
C24	H44	1.091698
C24	H46	1.087034

Solvation input


CPCM Dielectric	-0.04389518Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1110.84279964	Eh
Nuclear Repulsion	2227.20279186	Eh
Electronic Energy	-3338.04559150	Eh
One Electron Energy	-5938.95145484	Eh
Two Electron Energy	2600.90586334	Eh
Potential Energy	-2216.85964564	Eh
Kinetic Energy	1106.01684600	Eh
Virial Ratio	2.00436336
Dispersion correction	-0.026477312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.91663	-26.06262	0.85401
y	-10.80672	9.01744	-1.78928
z	-18.55249	15.85020	-2.70228
μ [Debye]			8.51908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84279964	Eh
Final Single Point Energy	-1110.86927695
CPCM Dielectric	-0.04389518	Eh
Nuclear Repulsion	2227.20279186	Eh
Dispersion correction	-0.026477312	Eh

Report data

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