isoxaben_CONF50_gas

Title:	isoxaben_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371523
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_CONF50_gas
O	1.033984	2.289732	1.006525
O	-3.172348	1.081550	1.978574
O	-2.299949	-1.835347	2.107460
O	-1.977148	1.279442	-1.287698
N	2.217895	1.971139	0.394386
N	-0.997000	1.446629	1.572865
C	3.218374	0.069126	-0.756529
C	3.500800	0.858582	-2.051674
C	4.498270	0.099116	0.102986
C	2.093799	0.739128	-0.006559
C	2.843972	-1.373485	-1.095419
C	2.316379	1.032202	-2.991444
C	4.401931	-0.591180	1.455831
C	0.830594	0.201454	0.347627
C	0.218401	1.241503	0.974111
C	-2.183362	0.774237	1.367200
C	-2.152637	-0.327952	0.360024
C	-2.252075	-1.651923	0.780493
C	-2.072242	-0.027011	-0.997574
C	-2.252571	-2.681281	-0.159498
C	-2.074180	-1.049325	-1.942634
C	-2.165325	-2.359888	-1.503632
C	-2.456320	-3.138455	2.611060
C	-1.803406	1.668382	-2.628263
H	3.877990	1.846104	-1.775957
H	4.315423	0.353961	-2.580973
H	5.305935	-0.354317	-0.480677
H	2.652911	-1.969158	-0.202542
H	3.660392	-1.851298	-1.639652
H	1.951664	-1.434159	-1.719261
H	1.505900	1.581717	-2.510895
H	2.614421	1.597974	-3.874581
H	1.917011	0.078590	-3.339003
H	5.338180	-0.481307	2.003341
H	3.613360	-0.158763	2.072341
H	4.208268	-1.660267	1.365556
H	-1.068709	2.250620	2.181383
H	-2.319466	-3.718116	0.136870
H	-2.009899	-0.843746	-3.001259
H	-2.167585	-3.158340	-2.233882
H	-3.373900	-3.610551	2.248937
H	-2.517673	-3.043598	3.692178
H	-1.606105	-3.781388	2.364210
H	-0.890933	1.247936	-3.060916
H	-2.656823	1.386097	-3.251244
H	-1.719346	2.752120	-2.624880
H	0.459854	-0.790643	0.170751
H	4.779992	1.143110	0.258004

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	1.370351
O1	C15	1.328537
O2	C16	1.202627
O3	C18	1.340439
O3	C23	1.405758
O4	C19	1.341654
O4	C24	1.406618
N5	C10	1.301541
N6	H37	1.010860
N6	C15	1.370322
N6	C16	1.379081
C7	C9	1.542011
C7	C11	1.528447
C7	C10	1.508651
C7	C8	1.542856
C8	H25	1.092471
C8	H26	1.094719
C8	C12	1.521895
C9	H48	1.092392
C9	H27	1.094800
C9	C13	1.521834
C10	C14	1.417825
C11	H29	1.091346
C11	H30	1.090447
C11	H28	1.090211
C12	H32	1.090348
C12	H31	1.090766
C12	H33	1.090719
C13	H36	1.090230
C13	H34	1.090138
C13	H35	1.090373
C14	H47	1.073774
C14	C15	1.359766
C16	C17	1.493375
C17	C19	1.392875
C17	C18	1.392689
C18	C20	1.393973
C19	C21	1.392217
C20	C22	1.384775
C20	H38	1.080433
C21	C22	1.385137
C21	H39	1.080316
C22	H40	1.082033
C23	H43	1.094150
C23	H42	1.087004
C23	H41	1.093600
C24	H46	1.086998
C24	H44	1.093879
C24	H45	1.093668

Total SCF energy

	Value	Units
Total Energy	-1110.82617839	Eh
Nuclear Repulsion	2228.29226142	Eh
Electronic Energy	-3339.11843981	Eh
One Electron Energy	-5940.56166576	Eh
Two Electron Energy	2601.44322594	Eh
Potential Energy	-2216.91210037	Eh
Kinetic Energy	1106.08592198	Eh
Virial Ratio	2.00428561
Dispersion correction	-0.026366145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.54257	-24.27309	0.26948
y	-11.90769	10.33706	-1.57062
z	-14.67837	13.60264	-1.07573
μ [Debye]			4.88704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82617839	Eh
Final Single Point Energy	-1110.85254454
Nuclear Repulsion	2228.29226142	Eh
Dispersion correction	-0.026366145	Eh

Report data

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