isoxaflutole_CONF9_gas

Title:	isoxaflutole_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376900
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_CONF9_gas
S	0.195463	-2.248299	-0.565699
F	-4.315536	-0.526991	1.465417
F	-3.460117	1.146260	2.512226
F	-4.641266	1.475461	0.747133
O	3.925361	1.525037	0.186730
O	1.075977	0.158882	-3.009632
O	1.618592	-1.961975	-0.656560
O	-0.325601	-3.114533	0.478358
N	4.499146	1.590487	-1.056033
C	1.905730	0.975269	1.344269
C	2.077092	-0.306724	2.124170
C	2.590789	0.974226	2.679735
C	2.657341	1.156279	0.100948
C	2.345840	0.973790	-1.222091
C	1.134921	0.476755	-1.844715
C	3.568015	1.259048	-1.886687
C	-0.120384	0.460473	-1.009882
C	-0.656765	-0.681636	-0.431590
C	-0.803662	1.660961	-0.856020
C	-1.827460	-0.636233	0.310365
C	-2.494798	0.569277	0.458200
C	-1.980928	1.717733	-0.131683
C	-0.346984	-2.878856	-2.143132
C	-3.737129	0.661009	1.297353
H	0.900611	1.376587	1.318171
H	2.788424	-1.025883	1.743389
H	1.182141	-0.747731	2.542280
H	2.053910	1.438196	3.495994
H	3.660676	1.126521	2.712892
H	3.772747	1.228103	-2.945535
H	-0.403560	2.564077	-1.298824
H	-2.199018	-1.541296	0.772385
H	-2.492520	2.665456	-0.029342
H	-0.070567	-2.182446	-2.931023
H	0.159952	-3.831924	-2.292514
H	-1.423074	-3.033773	-2.122674

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	O7	1.454487
S1	C18	1.788494
S1	C23	1.783296
S1	O8	1.453246
F2	C24	1.331970
F3	C24	1.337206
F4	C24	1.335492
O5	N9	1.370391
O5	C13	1.323335
O6	C15	1.208946
N9	C16	1.291063
C10	H25	1.082590
C10	C13	1.464080
C10	C11	1.510337
C10	C12	1.500925
C11	H26	1.080822
C11	C12	1.487740
C11	H27	1.081777
C12	H28	1.081566
C12	H29	1.081181
C13	C14	1.371411
C14	C15	1.449493
C14	C16	1.420131
C15	C17	1.507648
C16	H30	1.078903
C17	C19	1.389861
C17	C18	1.387998
C18	C20	1.386754
C19	H31	1.082486
C19	C22	1.383417
C20	H32	1.081969
C20	C21	1.385803
C21	C24	1.501992
C21	C22	1.389595
C22	H33	1.081841
C23	H34	1.087274
C23	H36	1.087376
C23	H35	1.089788

Total SCF energy

	Value	Units
Total Energy	-1632.26515523	Eh
Nuclear Repulsion	2397.80986865	Eh
Electronic Energy	-4030.07502389	Eh
One Electron Energy	-7009.20995524	Eh
Two Electron Energy	2979.13493135	Eh
Potential Energy	-3259.03983443	Eh
Kinetic Energy	1626.77467919	Eh
Virial Ratio	2.00337507
Dispersion correction	-0.022075167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.20157	-20.29460	-1.09303
y	-4.00586	4.54923	0.54338
z	-3.39338	3.16506	-0.22832
μ [Debye]			3.15645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.26515523	Eh
Final Single Point Energy	-1632.2872304
Nuclear Repulsion	2397.80986865	Eh
Dispersion correction	-0.022075167	Eh

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