isoxaben_CONF84_water

Title:	isoxaben_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371432
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_CONF84_water
O	1.113487	1.913959	1.751868
O	-3.226766	0.834905	2.111898
O	-2.609615	-2.029762	1.459265
O	-1.732303	1.854782	-0.907649
N	2.320916	1.649227	1.146540
N	-1.013385	1.127768	1.957910
C	3.236410	-0.042009	-0.387202
C	3.496365	-1.454463	0.184401
C	2.721067	-0.141188	-1.837308
C	2.144689	0.567058	0.446690
C	4.510471	0.798833	-0.322235
C	4.615120	-2.240386	-0.484060
C	2.317548	1.184504	-2.466584
C	0.821154	0.069331	0.583887
C	0.233027	0.971366	1.405395
C	-2.199769	0.642598	1.489935
C	-2.171621	-0.123548	0.214234
C	-2.411138	-1.497658	0.240223
C	-1.943016	0.529883	-0.996633
C	-2.400704	-2.227118	-0.945990
C	-1.933891	-0.191828	-2.186060
C	-2.160870	-1.558964	-2.136258
C	-2.869205	-3.420417	1.558602
C	-1.487958	2.584763	-2.099028
H	3.723546	-1.357080	1.250286
H	2.571114	-2.034189	0.121381
H	3.499758	-0.602355	-2.449151
H	4.334655	1.840800	-0.586766
H	5.255044	0.410454	-1.017123
H	4.950024	0.783398	0.676103
H	4.437916	-2.394681	-1.548657
H	5.584572	-1.754368	-0.373230
H	4.697877	-3.226899	-0.026445
H	1.944362	1.026775	-3.478926
H	1.524851	1.681290	-1.904063
H	3.157108	1.876832	-2.536068
H	-1.069602	1.709962	2.787029
H	-2.571097	-3.294154	-0.957035
H	-1.757515	0.286942	-3.138614
H	-2.152259	-2.123604	-3.059205
H	-3.016140	-3.628829	2.615362
H	-2.029790	-4.016681	1.194977
H	-3.773271	-3.703447	1.015332
H	-0.596679	2.228219	-2.618705
H	-2.341192	2.542976	-2.779261
H	-1.328914	3.616784	-1.797113
H	0.404472	-0.818250	0.142497
H	1.868455	-0.826771	-1.864268

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	1.376368
O1	C15	1.335565
O2	C16	1.215953
O3	C18	1.344839
O3	C23	1.418159
O4	C24	1.418436
O4	C19	1.344498
N5	C10	1.300744
N6	H37	1.014667
N6	C15	1.372326
N6	C16	1.364514
C7	C8	1.545747
C7	C9	1.542149
C7	C11	1.527896
C7	C10	1.502729
C8	H25	1.094169
C8	H26	1.093683
C8	C12	1.521883
C9	H27	1.092422
C9	H48	1.094394
C9	C13	1.521931
C10	C14	1.420669
C11	H28	1.089304
C11	H30	1.090928
C11	H29	1.089998
C12	H31	1.090218
C12	H32	1.090107
C12	H33	1.090627
C13	H36	1.090416
C13	H35	1.091602
C13	H34	1.090405
C14	H47	1.075290
C14	C15	1.354413
C16	C17	1.488350
C17	C18	1.395071
C17	C19	1.394787
C18	C20	1.392595
C19	C21	1.391290
C20	C22	1.385889
C20	H38	1.080612
C21	H39	1.080596
C21	C22	1.386745
C22	H40	1.082000
C23	H42	1.091958
C23	H41	1.087091
C23	H43	1.092055
C24	H46	1.086975
C24	H44	1.091589
C24	H45	1.092003

Solvation input


CPCM Dielectric	-0.04377731Eh
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	-1110.84354835	Eh
Nuclear Repulsion	2226.13144872	Eh
Electronic Energy	-3336.97499708	Eh
One Electron Energy	-5936.89576348	Eh
Two Electron Energy	2599.92076641	Eh
Potential Energy	-2216.86530233	Eh
Kinetic Energy	1106.02175398	Eh
Virial Ratio	2.00435958
Dispersion correction	-0.026515046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.75520	-25.02737	0.72783
y	-11.10102	8.98718	-2.11383
z	-19.03920	16.62619	-2.41301
μ [Debye]			8.36119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84354835	Eh
Final Single Point Energy	-1110.8700634
CPCM Dielectric	-0.04377731	Eh
Nuclear Repulsion	2226.13144872	Eh
Dispersion correction	-0.026515046	Eh

Report data

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