isoxaben_CONF87_water

Title:	isoxaben_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371430
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_CONF87_water
O	1.089139	0.347045	2.597724
O	-3.344808	0.624409	1.990333
O	-1.067291	2.453217	0.035823
O	-3.234086	-1.641267	0.014003
N	2.319565	0.075174	2.040793
N	-1.141874	0.277892	2.171713
C	3.176940	-0.764862	-0.107124
C	2.960535	-2.255987	-0.451077
C	3.026046	0.098239	-1.377076
C	2.080899	-0.375039	0.843891
C	4.552498	-0.561811	0.526508
C	4.003621	-2.879551	-1.367152
C	3.108020	1.600454	-1.149329
C	0.686459	-0.432076	0.576911
C	0.131826	0.046933	1.716623
C	-2.277049	0.450772	1.434819
C	-2.148400	0.406657	-0.046885
C	-1.540443	1.457631	-0.733830
C	-2.681368	-0.677987	-0.743934
C	-1.449357	1.420925	-2.121940
C	-2.590185	-0.722980	-2.132841
C	-1.973842	0.327431	-2.794112
C	-0.418928	3.544850	-0.596402
C	-3.825523	-2.756881	-0.631762
H	2.929202	-2.823173	0.483902
H	1.974553	-2.370830	-0.910315
H	3.803280	-0.195198	-2.086440
H	5.336888	-0.740103	-0.209223
H	4.715395	-1.249836	1.357272
H	4.690177	0.449965	0.905999
H	4.997605	-2.883579	-0.919767
H	3.740403	-3.917593	-1.573607
H	4.072415	-2.369454	-2.328242
H	2.973270	2.132973	-2.091536
H	2.335634	1.956466	-0.464907
H	4.074501	1.901708	-0.744020
H	-1.246928	0.391762	3.174865
H	-0.985014	2.219759	-2.682044
H	-2.985241	-1.553362	-2.700311
H	-1.903186	0.295133	-3.873317
H	-0.103225	4.215139	0.198833
H	-1.095140	4.082936	-1.264125
H	0.460491	3.223807	-1.158269
H	-4.639737	-2.455543	-1.294016
H	-3.092222	-3.331640	-1.201250
H	-4.229115	-3.386960	0.156788
H	0.206225	-0.785438	-0.317679
H	2.071678	-0.140470	-1.856414

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	1.377692
O1	C15	1.335236
O2	C16	1.216082
O3	C23	1.418360
O3	C18	1.344407
O4	C24	1.418240
O4	C19	1.344572
N5	C10	1.300856
N6	C15	1.372137
N6	H37	1.015045
N6	C16	1.364376
C7	C8	1.545506
C7	C11	1.528031
C7	C10	1.502564
C7	C9	1.542884
C8	H25	1.094014
C8	C12	1.521859
C8	H26	1.093732
C9	C13	1.521591
C9	H27	1.092426
C9	H48	1.094333
C10	C14	1.420913
C11	H28	1.090117
C11	H29	1.090909
C11	H30	1.089339
C12	H33	1.090241
C12	H31	1.090034
C12	H32	1.090614
C13	H36	1.090465
C13	H34	1.090637
C13	H35	1.091677
C14	C15	1.354995
C14	H47	1.075072
C16	C17	1.487933
C17	C18	1.395009
C17	C19	1.395129
C18	C20	1.391579
C19	C21	1.392624
C20	C22	1.386589
C20	H38	1.080494
C21	C22	1.385829
C21	H39	1.080567
C22	H40	1.081998
C23	H43	1.091852
C23	H42	1.092087
C23	H41	1.086901
C24	H46	1.087059
C24	H44	1.091938
C24	H45	1.091968

Solvation input


CPCM Dielectric	-0.04355179Eh
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	-1110.84355209	Eh
Nuclear Repulsion	2223.54794543	Eh
Electronic Energy	-3334.39149752	Eh
One Electron Energy	-5931.70630741	Eh
Two Electron Energy	2597.31480989	Eh
Potential Energy	-2216.86128030	Eh
Kinetic Energy	1106.01772821	Eh
Virial Ratio	2.00436324
Dispersion correction	-0.026364515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.42148	-25.69276	0.72871
y	-6.93226	6.20123	-0.73103
z	-20.09729	16.95137	-3.14592
μ [Debye]			8.41570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84355209	Eh
Final Single Point Energy	-1110.8699166
CPCM Dielectric	-0.04355179	Eh
Nuclear Repulsion	2223.54794543	Eh
Dispersion correction	-0.026364515	Eh

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