isoxaben_CONF87_gas

Title:	isoxaben_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371518
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_CONF87_gas
O	1.100833	0.334727	2.572246
O	-3.331094	0.674227	2.009993
O	-1.137864	2.498439	0.065640
O	-3.170736	-1.647648	-0.008905
N	2.322965	0.054679	2.015320
N	-1.130344	0.279175	2.164503
C	3.183086	-0.795390	-0.117416
C	2.990221	-2.298655	-0.419489
C	3.037687	0.028212	-1.413317
C	2.077940	-0.393040	0.820840
C	4.549060	-0.555413	0.527153
C	4.038557	-2.934258	-1.323008
C	3.077282	1.538156	-1.224356
C	0.682054	-0.438535	0.555516
C	0.137962	0.043152	1.702109
C	-2.288648	0.475726	1.444370
C	-2.157813	0.431098	-0.043280
C	-1.582373	1.504686	-0.718311
C	-2.657703	-0.657445	-0.753165
C	-1.485048	1.487211	-2.107206
C	-2.565832	-0.681790	-2.144179
C	-1.980589	0.391539	-2.794633
C	-0.508817	3.605828	-0.530738
C	-3.756000	-2.751511	-0.652730
H	2.969092	-2.837009	0.532270
H	2.002615	-2.444685	-0.867502
H	3.834600	-0.263715	-2.102087
H	5.347647	-0.739455	-0.192158
H	4.704684	-1.214953	1.381028
H	4.657333	0.464934	0.890416
H	5.035496	-2.899367	-0.884277
H	3.798938	-3.984706	-1.489866
H	4.088437	-2.458602	-2.302728
H	2.939978	2.044421	-2.180618
H	2.289100	1.880286	-0.552381
H	4.028877	1.874900	-0.813387
H	-1.226791	0.412367	3.161941
H	-1.039861	2.304698	-2.655465
H	-2.939296	-1.515120	-2.721619
H	-1.908837	0.373896	-3.874128
H	-0.226238	4.272022	0.280380
H	-1.179986	4.143036	-1.207079
H	0.393193	3.318463	-1.078547
H	-4.590053	-2.456125	-1.295622
H	-3.031101	-3.313705	-1.249443
H	-4.135240	-3.399449	0.133516
H	0.187523	-0.780360	-0.334868
H	2.098786	-0.245327	-1.905493

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	1.371933
O1	C15	1.330141
O2	C16	1.202508
O3	C23	1.406299
O3	C18	1.341534
O4	C24	1.405545
O4	C19	1.340756
N5	C10	1.298950
N6	C15	1.370443
N6	H37	1.010903
N6	C16	1.378003
C7	C8	1.545397
C7	C11	1.529360
C7	C10	1.504512
C7	C9	1.542343
C8	H25	1.093671
C8	C12	1.522940
C8	H26	1.094260
C9	C13	1.522237
C9	H27	1.093021
C9	H48	1.094804
C10	C14	1.421606
C11	H28	1.090422
C11	H29	1.090098
C11	H30	1.088481
C12	H33	1.090224
C12	H31	1.089766
C12	H32	1.090275
C13	H36	1.089874
C13	H34	1.090685
C13	H35	1.090795
C14	C15	1.357473
C14	H47	1.074332
C16	C17	1.494059
C17	C18	1.392620
C17	C19	1.392391
C18	C20	1.392410
C19	C21	1.394257
C20	C22	1.385140
C20	H38	1.080308
C21	C22	1.384787
C21	H39	1.080440
C22	H40	1.082021
C23	H43	1.093753
C23	H42	1.093845
C23	H41	1.087004
C24	H46	1.087120
C24	H44	1.093713
C24	H45	1.094352

Total SCF energy

	Value	Units
Total Energy	-1110.82603738	Eh
Nuclear Repulsion	2221.73642846	Eh
Electronic Energy	-3332.56246584	Eh
One Electron Energy	-5927.40296428	Eh
Two Electron Energy	2594.84049845	Eh
Potential Energy	-2216.91412930	Eh
Kinetic Energy	1106.08809192	Eh
Virial Ratio	2.00428352
Dispersion correction	-0.026230375	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.41030	-26.18891	0.22139
y	-7.16848	6.75632	-0.41216
z	-19.97626	18.03334	-1.94292
μ [Debye]			5.07967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.82603738	Eh
Final Single Point Energy	-1110.85226775
Nuclear Repulsion	2221.73642846	Eh
Dispersion correction	-0.026230375	Eh

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