isoxaflutole_CONF7_gas

Title:	isoxaflutole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376902
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_CONF7_gas
S	-0.002380	-2.545806	-0.201443
F	-4.243905	2.055634	0.735821
F	-4.591043	-0.063669	0.927251
F	-3.451217	0.980025	2.422656
O	3.999395	1.517783	-0.084430
O	1.179069	-0.655783	-2.836850
O	1.436916	-2.337189	-0.134745
O	-0.707571	-3.240195	0.862886
N	4.500236	1.469465	-1.360784
C	2.106600	0.911423	1.254998
C	2.773852	1.358532	2.522908
C	1.677422	2.183380	1.949356
C	2.793668	0.974999	-0.032928
C	2.453667	0.545385	-1.288648
C	1.242168	-0.093120	-1.768577
C	3.595621	0.876435	-2.065878
C	-0.011838	0.110375	-0.958337
C	-0.722394	-0.913708	-0.339761
C	-0.526236	1.397431	-0.901572
C	-1.911341	-0.666481	0.323234
C	-2.422262	0.624110	0.351450
C	-1.724778	1.655630	-0.257436
C	-0.397946	-3.358576	-1.738084
C	-3.687314	0.901294	1.109282
H	1.436202	0.067141	1.340732
H	3.784446	1.738919	2.469914
H	2.567636	0.765594	3.403454
H	0.705214	2.176586	2.423756
H	1.942263	3.122984	1.482223
H	3.754797	0.708671	-3.119835
H	0.017524	2.211452	-1.363307
H	-2.419774	-1.479397	0.825985
H	-2.103214	2.667937	-0.232811
H	0.015324	-2.798299	-2.572020
H	0.051198	-4.350297	-1.690439
H	-1.477925	-3.449364	-1.827837

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	1.453364
S1	C23	1.782788
S1	C18	1.789217
S1	O7	1.455865
F2	C24	1.334829
F3	C24	1.334547
F4	C24	1.336747
O5	N9	1.371953
O5	C13	1.323270
O6	C15	1.209040
N9	C16	1.291190
C10	C12	1.511357
C10	C13	1.461115
C10	C11	1.500909
C10	H25	1.081479
C11	C12	1.487110
C11	H26	1.081112
C11	H27	1.081417
C12	H28	1.081799
C12	H29	1.082224
C13	C14	1.370037
C14	C16	1.420472
C14	C15	1.451120
C15	C17	1.506795
C16	H30	1.079031
C17	C19	1.387206
C17	C18	1.391500
C18	C20	1.383575
C19	H31	1.082361
C19	C22	1.384948
C20	H32	1.082633
C20	C21	1.388330
C21	C24	1.500499
C21	C22	1.386095
C22	H33	1.081011
C23	H35	1.089730
C23	H34	1.086348
C23	H36	1.087498

Total SCF energy

	Value	Units
Total Energy	-1632.26617772	Eh
Nuclear Repulsion	2377.48102890	Eh
Electronic Energy	-4009.74720662	Eh
One Electron Energy	-6968.49607656	Eh
Two Electron Energy	2958.74886995	Eh
Potential Energy	-3259.04039985	Eh
Kinetic Energy	1626.77422213	Eh
Virial Ratio	2.00337598
Dispersion correction	-0.021040048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.36863	-20.21706	-0.84843
y	-1.43408	2.21440	0.78032
z	-2.65701	2.32698	-0.33004
μ [Debye]			3.04768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26617772	Eh
Final Single Point Energy	-1632.28721777
Nuclear Repulsion	2377.4810289	Eh
Dispersion correction	-0.021040048	Eh

Report data

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