isoxaben_CONF195_water

Title:	isoxaben_CONF195_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371450
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_CONF195_water
O	0.352858	0.941804	-0.481777
O	-2.997611	1.342973	1.882196
O	-1.138017	-1.662344	1.229815
O	-3.423712	1.707758	-0.994548
N	1.602834	0.600744	-0.942461
N	-0.788854	1.258894	1.520075
C	3.777378	-0.028365	0.016715
C	4.626287	0.938809	0.866715
C	3.915527	-1.437003	0.632327
C	2.337513	0.384975	0.110856
C	4.269798	-0.031847	-1.428574
C	4.539261	2.407895	0.482496
C	3.105589	-2.531309	-0.044534
C	1.584775	0.558488	1.302680
C	0.357274	0.899527	0.851295
C	-2.073440	0.907629	1.220737
C	-2.292707	-0.016285	0.073310
C	-1.834218	-1.334703	0.127445
C	-3.038152	0.420220	-1.024596
C	-2.117378	-2.216785	-0.911559
C	-3.317695	-0.455398	-2.070217
C	-2.852849	-1.758629	-1.992881
C	-0.628309	-2.980185	1.349432
C	-4.186552	2.212818	-2.077802
H	4.341082	0.827406	1.916976
H	5.666208	0.606267	0.800838
H	4.976556	-1.703057	0.612355
H	4.212958	0.955078	-1.887351
H	3.703014	-0.713741	-2.061312
H	5.313889	-0.348902	-1.454583
H	4.886177	2.591702	-0.534669
H	3.520574	2.791303	0.561477
H	5.160695	3.008318	1.147643
H	3.412823	-2.694971	-1.077912
H	3.233107	-3.476726	0.483816
H	2.037647	-2.305367	-0.046771
H	-0.653159	1.752200	2.394879
H	-1.781090	-3.243390	-0.889996
H	-3.884645	-0.141256	-2.934712
H	-3.072916	-2.441445	-2.802792
H	-0.056572	-3.002916	2.273639
H	0.032547	-3.239888	0.520272
H	-1.431701	-3.717551	1.411680
H	-5.132607	1.679352	-2.190980
H	-4.397139	3.253282	-1.843399
H	-3.634065	2.168804	-3.018785
H	1.902729	0.434612	2.323966
H	3.636138	-1.384817	1.688821

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	C15	1.333750
O1	N5	1.375133
O2	C16	1.217023
O3	C18	1.344345
O3	C23	1.418032
O4	C24	1.417903
O4	C19	1.344364
N5	C10	1.302224
N6	C15	1.374780
N6	H37	1.013433
N6	C16	1.364973
C7	C10	1.500974
C7	C9	1.543478
C7	C11	1.526876
C7	C8	1.542262
C8	H26	1.093782
C8	H25	1.093984
C8	C12	1.520990
C9	C13	1.520410
C9	H27	1.094059
C9	H48	1.094057
C10	C14	1.420270
C11	H29	1.089303
C11	H30	1.091479
C11	H28	1.089829
C12	H31	1.090303
C12	H32	1.091312
C12	H33	1.090463
C13	H35	1.090517
C13	H36	1.091584
C13	H34	1.090435
C14	C15	1.351597
C14	H47	1.076785
C16	C17	1.489390
C17	C19	1.397005
C17	C18	1.396914
C18	C20	1.392041
C19	C21	1.392183
C20	C22	1.385670
C20	H38	1.080496
C21	C22	1.385812
C21	H39	1.080495
C22	H40	1.081953
C23	H41	1.086995
C23	H42	1.091642
C23	H43	1.092256
C24	H46	1.092075
C24	H45	1.087132
C24	H44	1.091978

Solvation input


CPCM Dielectric	-0.04806284Eh
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	-1110.84324107	Eh
Nuclear Repulsion	2209.57030648	Eh
Electronic Energy	-3320.41354755	Eh
One Electron Energy	-5904.99458560	Eh
Two Electron Energy	2584.58103805	Eh
Potential Energy	-2216.86849438	Eh
Kinetic Energy	1106.02525331	Eh
Virial Ratio	2.00435613
Dispersion correction	-0.025614012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.74334	-28.01545	1.72790
y	-8.20291	6.69949	-1.50343
z	-4.25359	4.32475	0.07117
μ [Debye]			5.82454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84324107	Eh
Final Single Point Energy	-1110.86885509
CPCM Dielectric	-0.04806284	Eh
Nuclear Repulsion	2209.57030648	Eh
Dispersion correction	-0.025614012	Eh

Report data

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