isoxaben_CONF191_water

Title:	isoxaben_CONF191_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371452
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_CONF191_water
O	1.714110	-1.647675	0.119141
O	-1.019711	1.405080	-0.270249
O	-2.308440	-0.754973	2.233223
O	-3.001549	0.319053	-2.225941
N	3.049639	-1.315469	0.107296
N	-0.368600	-0.747327	-0.020221
C	4.419742	0.705795	-0.045687
C	4.356767	1.876618	-1.041239
C	4.722920	1.234853	1.376137
C	3.101967	-0.021747	-0.029380
C	5.555934	-0.245422	-0.428150
C	4.144236	1.480723	-2.495464
C	3.724931	2.206270	1.988026
C	1.799099	0.542629	-0.120637
C	0.985966	-0.538035	-0.017107
C	-1.307064	0.235377	-0.104481
C	-2.713352	-0.247637	0.006361
C	-3.198228	-0.728469	1.224841
C	-3.562456	-0.152055	-1.098887
C	-4.528069	-1.125183	1.339418
C	-4.891238	-0.553332	-0.991557
C	-5.348552	-1.030464	0.226718
C	-2.730288	-1.233113	3.499865
C	-3.802732	0.416921	-3.392363
H	3.567086	2.570988	-0.745804
H	5.293396	2.434637	-0.950336
H	4.834269	0.373886	2.041230
H	6.490765	0.313508	-0.500376
H	5.387202	-0.735092	-1.387044
H	5.697299	-1.026083	0.319628
H	4.031250	2.369557	-3.117195
H	4.984042	0.912560	-2.895461
H	3.243607	0.878311	-2.628395
H	2.738200	1.760424	2.116465
H	4.069071	2.512823	2.976645
H	3.607144	3.113151	1.394378
H	-0.683591	-1.701746	0.106163
H	-4.930613	-1.497514	2.270475
H	-5.568156	-0.500006	-1.832026
H	-6.382371	-1.338214	0.311991
H	-3.065952	-2.270990	3.449877
H	-3.528043	-0.616816	3.919656
H	-1.862481	-1.175924	4.151856
H	-4.638722	1.105565	-3.253127
H	-3.155603	0.804814	-4.174935
H	-4.187136	-0.556746	-3.703382
H	1.536682	1.576113	-0.248006
H	5.705770	1.713950	1.333569

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	1.376277
O1	C15	1.334188
O2	C16	1.215835
O3	C23	1.418082
O3	C18	1.345087
O4	C19	1.344176
O4	C24	1.418454
N5	C10	1.301974
N6	H37	1.012970
N6	C16	1.361441
N6	C15	1.370643
C7	C10	1.505362
C7	C11	1.530367
C7	C8	1.538153
C7	C9	1.547063
C8	C12	1.522062
C8	H26	1.094040
C8	H25	1.092258
C9	H48	1.094230
C9	C13	1.521197
C9	H27	1.093623
C10	C14	1.422784
C11	H29	1.089828
C11	H28	1.091571
C11	H30	1.090224
C12	H32	1.089991
C12	H31	1.090569
C12	H33	1.091652
C13	H35	1.090768
C13	H36	1.090287
C13	H34	1.090373
C14	H47	1.073860
C14	C15	1.356370
C16	C17	1.491051
C17	C19	1.397028
C17	C18	1.396781
C18	C20	1.392475
C19	C21	1.392194
C20	C22	1.385736
C20	H38	1.080527
C21	H39	1.080486
C21	C22	1.385996
C22	H40	1.082018
C23	H41	1.091951
C23	H43	1.086946
C23	H42	1.091998
C24	H46	1.092029
C24	H45	1.087040
C24	H44	1.092015

Solvation input


CPCM Dielectric	-0.04201003Eh
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	-1110.84639188	Eh
Nuclear Repulsion	2100.79306187	Eh
Electronic Energy	-3211.63945375	Eh
One Electron Energy	-5687.30923154	Eh
Two Electron Energy	2475.66977780	Eh
Potential Energy	-2216.84921340	Eh
Kinetic Energy	1106.00282152	Eh
Virial Ratio	2.00437935
Dispersion correction	-0.022259163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97902	-24.19350	-2.21448
y	9.95989	-10.73010	-0.77021
z	-0.75171	1.03611	0.28440
μ [Debye]			6.00317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.84639188	Eh
Final Single Point Energy	-1110.86865104
CPCM Dielectric	-0.04201003	Eh
Nuclear Repulsion	2100.79306187	Eh
Dispersion correction	-0.022259163	Eh

Report data

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