isoxaflutole_CONF3_gas

Title:	isoxaflutole_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376904
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F3NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
isoxaflutole_CONF3_gas
S	-0.328420	-2.172186	1.029393
F	-5.006666	0.106581	0.648037
F	-4.573360	2.156746	0.143704
F	-5.032211	0.745223	-1.406883
O	3.902656	1.737795	0.783147
O	1.665523	-0.984798	-1.591835
O	0.988672	-1.745913	1.472826
O	-1.326132	-2.633192	1.979509
N	2.825740	2.246550	1.467534
C	4.528035	0.169745	-0.906032
C	5.795080	0.897245	-1.289348
C	5.859304	-0.198303	-0.292001
C	3.514853	0.832085	-0.098252
C	2.148068	0.718325	-0.038064
C	1.280125	-0.164881	-0.788767
C	1.794083	1.641879	0.982508
C	-0.201058	0.055292	-0.600339
C	-1.026969	-0.791238	0.128762
C	-0.772254	1.152849	-1.232918
C	-2.384731	-0.541167	0.258082
C	-2.936337	0.563889	-0.369936
C	-2.127971	1.403902	-1.125527
C	-0.136198	-3.437702	-0.214147
C	-4.396497	0.888332	-0.240380
H	4.116183	-0.521718	-1.626314
H	5.920676	1.913978	-0.942111
H	6.167932	0.717039	-2.288532
H	6.274628	-1.152247	-0.586991
H	6.023619	0.060095	0.745336
H	0.813656	1.867421	1.374347
H	-0.147321	1.824915	-1.807118
H	-2.988928	-1.200739	0.866485
H	-2.545794	2.269270	-1.623163
H	0.510787	-3.082813	-1.011570
H	0.315044	-4.296771	0.281832
H	-1.114455	-3.711444	-0.602458

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	O8	1.452817
S1	C18	1.790565
S1	C23	1.784621
S1	O7	1.453641
F2	C24	1.331437
F3	C24	1.337040
F4	C24	1.336167
O5	N9	1.373669
O5	C13	1.321955
O6	C15	1.210667
N9	C16	1.290424
C10	H25	1.080069
C10	C12	1.511546
C10	C11	1.510493
C10	C13	1.455246
C11	H27	1.081601
C11	H26	1.081709
C11	C12	1.482920
C12	H28	1.081445
C12	H29	1.081590
C13	C14	1.372831
C14	C16	1.421205
C14	C15	1.448079
C15	C17	1.509266
C16	H30	1.079650
C17	C18	1.389363
C17	C19	1.389623
C18	C20	1.386642
C19	C22	1.382942
C19	H31	1.082552
C20	H32	1.081778
C20	C21	1.385577
C21	C22	1.389243
C21	C24	1.501371
C22	H33	1.082164
C23	H34	1.086471
C23	H36	1.087523
C23	H35	1.089777

Total SCF energy

	Value	Units
Total Energy	-1632.26823061	Eh
Nuclear Repulsion	2312.21847061	Eh
Electronic Energy	-3944.48670122	Eh
One Electron Energy	-6838.37367395	Eh
Two Electron Energy	2893.88697273	Eh
Potential Energy	-3259.03365351	Eh
Kinetic Energy	1626.76542290	Eh
Virial Ratio	2.00338267
Dispersion correction	-0.018977068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.77992	-35.18082	0.59910
y	-7.60666	7.53411	-0.07255
z	-6.35026	4.54288	-1.80737
μ [Debye]			4.84330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26823061	Eh
Final Single Point Energy	-1632.28720768
Nuclear Repulsion	2312.21847061	Eh
Dispersion correction	-0.018977068	Eh

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