isoxaben_CONF79_water

Title:	isoxaben_CONF79_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/294254
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF79_water
O	0.775344	2.356157	0.611055
O	-3.181557	0.984051	2.142695
O	-2.534534	-1.880293	2.136340
O	-1.825993	1.291611	-1.169990
N	1.906511	2.019111	-0.092321
N	-1.033645	1.415839	1.667905
C	3.003392	-0.047917	-0.869158
C	3.991003	0.876546	-1.599935
C	3.754239	-0.890712	0.184461
C	1.919841	0.718863	-0.164767
C	2.338156	-1.011110	-1.859822
C	3.465878	1.564672	-2.853390
C	4.455439	-0.104026	1.280084
C	0.811785	0.155174	0.523863
C	0.135505	1.238119	0.967363
C	-2.197920	0.728813	1.474132
C	-2.191764	-0.337876	0.435402
C	-2.385069	-1.667028	0.817681
C	-1.997336	-0.016528	-0.908765
C	-2.369970	-2.674933	-0.143646
C	-1.977920	-1.017932	-1.873532
C	-2.166230	-2.331163	-1.470668
C	-2.647762	-3.214765	2.602330
C	-1.293806	1.667844	-2.429393
H	4.368787	1.632483	-0.908864
H	4.856867	0.266868	-1.876296
H	3.047870	-1.589699	0.641875
H	1.731557	-1.756379	-1.342988
H	3.099089	-1.544582	-2.432872
H	1.688224	-0.492653	-2.565864
H	2.563405	2.145379	-2.663949
H	4.217775	2.251735	-3.244119
H	3.241579	0.853059	-3.648192
H	4.936037	-0.784986	1.983463
H	5.231775	0.552359	0.886511
H	3.758271	0.510173	1.852458
H	-1.084192	2.216455	2.289532
H	-2.507239	-3.713147	0.122808
H	-1.827419	-0.793448	-2.919946
H	-2.154602	-3.114425	-2.217127
H	-3.535699	-3.710115	2.204304
H	-2.736637	-3.153073	3.683953
H	-1.763960	-3.806582	2.354471
H	-1.106154	2.737299	-2.375538
H	-0.353134	1.152733	-2.640251
H	-1.997560	1.476031	-3.241882
H	0.573158	-0.885389	0.660279
H	4.485151	-1.506364	-0.348082

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	1.374000
O1	C15	1.336547
O2	C16	1.216415
O3	C23	1.418021
O3	C18	1.344129
O4	C24	1.418052
O4	C19	1.344925
N5	C10	1.302333
N6	C15	1.374502
N6	C16	1.365683
N6	H37	1.014870
C7	C9	1.544081
C7	C8	1.537544
C7	C11	1.533524
C7	C10	1.502731
C8	C12	1.523294
C8	H26	1.094442
C8	H25	1.091669
C9	C13	1.520180
C9	H48	1.094012
C9	H27	1.093969
C10	C14	1.421177
C11	H29	1.091786
C11	H28	1.091103
C11	H30	1.090736
C12	H32	1.090905
C12	H33	1.090144
C12	H31	1.089755
C13	H36	1.091282
C13	H34	1.090607
C13	H35	1.090155
C14	C15	1.351598
C14	H47	1.076254
C16	C17	1.488900
C17	C18	1.396477
C17	C19	1.395655
C18	C20	1.392929
C19	C21	1.390670
C20	C22	1.385884
C20	H38	1.080615
C21	C22	1.386483
C21	H39	1.080752
C22	H40	1.082052
C23	H43	1.092148
C23	H41	1.091892
C23	H42	1.087020
C24	H45	1.093007
C24	H46	1.091879
C24	H44	1.087128

Solvation input


CPCM Dielectric	-0.04381078Eh
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	-1110.84154917	Eh
Nuclear Repulsion	2240.21741886	Eh
Electronic Energy	-3351.05896803	Eh
One Electron Energy	-5965.14154465	Eh
Two Electron Energy	2614.08257662	Eh
Potential Energy	-2216.86323104	Eh
Kinetic Energy	1106.02168187	Eh
Virial Ratio	2.00435784
Dispersion correction	-0.027377739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.62583	-26.30782	1.31801
y	-10.62248	7.96916	-2.65333
z	-14.36917	12.94276	-1.42642
μ [Debye]			8.35782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84154917	Eh
CPCM Dielectric	-0.04381078	Eh
Nuclear Repulsion	2240.21741886	Eh
Dispersion correction	-0.027377739	Eh

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