isoxaben_CONF136_water

Title:	isoxaben_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371459
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_CONF136_water
O	0.270323	0.402459	-0.668778
O	-2.903283	1.937785	1.481094
O	-1.140586	-1.163035	1.754260
O	-3.485234	1.354029	-1.349923
N	1.509159	-0.091025	-1.017309
N	-0.732065	1.683304	1.000557
C	3.799561	-0.013917	-0.135975
C	4.597909	1.303122	-0.234201
C	4.179438	-0.693734	1.195503
C	2.337165	0.320122	-0.101008
C	4.140275	-0.927950	-1.311059
C	4.304663	2.164864	-1.452342
C	3.429868	-1.976730	1.518295
C	1.666791	1.081447	0.892619
C	0.380305	1.076836	0.472350
C	-2.035623	1.280013	0.937308
C	-2.348815	0.035342	0.183999
C	-1.900234	-1.202871	0.645022
C	-3.131090	0.114054	-0.968805
C	-2.238715	-2.367335	-0.036981
C	-3.467890	-1.046533	-1.660762
C	-3.017506	-2.265429	-1.179318
C	-0.566718	-2.369358	2.229698
C	-4.239833	1.511975	-2.539492
H	4.416200	1.889700	0.670984
H	5.660523	1.043838	-0.218725
H	5.253822	-0.896858	1.165176
H	3.905146	-0.475270	-2.273717
H	3.609541	-1.878472	-1.264460
H	5.209661	-1.146217	-1.301367
H	3.261287	2.482849	-1.487437
H	4.914933	3.068280	-1.430319
H	4.526625	1.649903	-2.387345
H	3.746495	-2.364612	2.487094
H	2.350985	-1.818291	1.573523
H	3.613187	-2.760490	0.783004
H	-0.540042	2.455087	1.629232
H	-1.909561	-3.339104	0.302042
H	-4.066361	-1.015364	-2.559909
H	-3.281105	-3.168182	-1.714369
H	0.036031	-2.100778	3.093352
H	0.075547	-2.835354	1.479667
H	-1.330981	-3.083936	2.542439
H	-4.399092	2.580627	-2.659448
H	-3.703559	1.135301	-3.412994
H	-5.211193	1.017162	-2.473007
H	2.071321	1.538677	1.779523
H	4.031165	0.021446	2.009835

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	1.330058
O1	N5	1.378301
O2	C16	1.217046
O3	C18	1.345013
O3	C23	1.417950
O4	C19	1.344696
O4	C24	1.417548
N5	C10	1.301631
N6	C15	1.372652
N6	H37	1.013782
N6	C16	1.365982
C7	C10	1.500469
C7	C8	1.543243
C7	C11	1.527208
C7	C9	1.542495
C8	H26	1.093900
C8	C12	1.520677
C8	H25	1.093824
C9	H27	1.093837
C9	C13	1.520569
C9	H48	1.093894
C10	C14	1.419969
C11	H28	1.089456
C11	H30	1.091476
C11	H29	1.089652
C12	H33	1.090267
C12	H31	1.091320
C12	H32	1.090447
C13	H36	1.090201
C13	H34	1.090540
C13	H35	1.091852
C14	C15	1.353401
C14	H47	1.076709
C16	C17	1.488210
C17	C19	1.395388
C17	C18	1.395327
C18	C20	1.391285
C19	C21	1.392552
C20	C22	1.386302
C20	H38	1.080562
C21	C22	1.385764
C21	H39	1.080557
C22	H40	1.082001
C23	H41	1.086895
C23	H42	1.091881
C23	H43	1.092029
C24	H45	1.092007
C24	H44	1.087092
C24	H46	1.092154

Solvation input


CPCM Dielectric	-0.04743600Eh
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	-1110.84360026	Eh
Nuclear Repulsion	2207.73029404	Eh
Electronic Energy	-3318.57389430	Eh
One Electron Energy	-5901.34003923	Eh
Two Electron Energy	2582.76614494	Eh
Potential Energy	-2216.87809225	Eh
Kinetic Energy	1106.03449199	Eh
Virial Ratio	2.00434806
Dispersion correction	-0.025449572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.28089	-28.49081	1.79008
y	-7.93352	6.94448	-0.98904
z	-3.21707	3.43914	0.22206
μ [Debye]			5.22888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84360026	Eh
Final Single Point Energy	-1110.86904983
CPCM Dielectric	-0.047436	Eh
Nuclear Repulsion	2207.73029404	Eh
Dispersion correction	-0.025449572	Eh

Report data

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