isoxaben_CONF130_gas

Title:	isoxaben_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371545
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_CONF130_gas
O	1.222158	1.617530	0.875304
O	-0.716258	-1.613349	-0.790820
O	-2.592452	-1.769127	1.845561
O	-2.769916	0.643642	-2.086969
N	2.594952	1.627885	0.827872
N	-0.590901	0.371514	0.295545
C	4.386677	0.193513	-0.037111
C	4.632660	0.349346	-1.554993
C	5.342002	1.112422	0.743314
C	2.943822	0.523327	0.236651
C	4.638560	-1.273345	0.329829
C	4.455533	1.752307	-2.116096
C	5.374790	0.915272	2.253454
C	1.810265	-0.254434	-0.130325
C	0.774113	0.502726	0.306745
C	-1.265872	-0.686633	-0.256785
C	-2.754781	-0.570234	-0.121489
C	-3.401296	-1.187318	0.946299
C	-3.493546	0.077130	-1.108126
C	-4.791572	-1.159809	1.031315
C	-4.884197	0.110740	-1.030406
C	-5.506979	-0.512781	0.037688
C	-3.163381	-2.478608	2.916817
C	-3.438618	1.290426	-3.141392
H	5.648812	-0.000976	-1.763263
H	3.965466	-0.335164	-2.087332
H	6.348012	0.949843	0.341546
H	4.358972	-1.494386	1.359319
H	5.696136	-1.516113	0.208853
H	4.073906	-1.948850	-0.314370
H	3.459255	2.145868	-1.915682
H	5.177345	2.455162	-1.701205
H	4.595810	1.746038	-3.197120
H	5.736678	-0.074193	2.533755
H	6.046892	1.642258	2.710306
H	4.391230	1.057637	2.698339
H	-1.128216	1.110173	0.721723
H	-5.319230	-1.629693	1.848648
H	-5.482748	0.605011	-1.781830
H	-6.586932	-0.491280	0.099396
H	-3.752672	-1.831225	3.573071
H	-2.335221	-2.890590	3.487890
H	-3.795081	-3.302071	2.571886
H	-4.027399	2.144230	-2.792978
H	-2.668009	1.651936	-3.817594
H	-4.094715	0.609132	-3.690319
H	1.773147	-1.205408	-0.626424
H	5.095376	2.154304	0.534105

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	1.373652
O1	C15	1.329207
O2	C16	1.202527
O3	C23	1.406027
O3	C18	1.342163
O4	C24	1.406165
O4	C19	1.342650
N5	C10	1.300500
N6	H37	1.007945
N6	C15	1.371352
N6	C16	1.371251
C7	C10	1.505176
C7	C11	1.532893
C7	C8	1.545561
C7	C9	1.538214
C8	H25	1.094836
C8	H26	1.094115
C8	C12	1.521351
C9	H48	1.090922
C9	C13	1.523308
C9	H27	1.095402
C10	C14	1.422862
C11	H29	1.091805
C11	H28	1.089439
C11	H30	1.090932
C12	H33	1.090105
C12	H31	1.089782
C12	H32	1.089565
C13	H35	1.090387
C13	H36	1.088844
C13	H34	1.090217
C14	H47	1.073240
C14	C15	1.355704
C16	C17	1.499568
C17	C18	1.392460
C17	C19	1.392231
C18	C20	1.393145
C19	C21	1.393227
C20	C22	1.384827
C20	H38	1.080392
C21	H39	1.080373
C21	C22	1.384724
C22	H40	1.081928
C23	H41	1.094092
C23	H42	1.087061
C23	H43	1.093670
C24	H45	1.087096
C24	H44	1.094092
C24	H46	1.093593

Total SCF energy

	Value	Units
Total Energy	-1110.83106865	Eh
Nuclear Repulsion	2090.25712258	Eh
Electronic Energy	-3201.08819123	Eh
One Electron Energy	-5665.11034260	Eh
Two Electron Energy	2464.02215137	Eh
Potential Energy	-2216.91521446	Eh
Kinetic Energy	1106.08414581	Eh
Virial Ratio	2.00429165
Dispersion correction	-0.022021999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.59331	-27.39318	-1.79987
y	1.71758	-1.73497	-0.01740
z	-1.19693	1.23389	0.03697
μ [Debye]			4.57608

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.83106865	Eh
Final Single Point Energy	-1110.85309065
Nuclear Repulsion	2090.25712258	Eh
Dispersion correction	-0.022021999	Eh

Report data

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