isoxaflutole_CONF7_octanol

Title:	isoxaflutole_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376892
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_octanol
S	0.008515	-2.574006	-0.285211
F	-4.358178	1.859954	0.549779
F	-4.485120	-0.201807	1.149717
F	-3.431718	1.212767	2.377574
O	4.006997	1.513563	-0.038490
O	1.210978	-0.609352	-2.849853
O	1.460126	-2.402895	-0.305302
O	-0.608466	-3.269968	0.839587
N	4.530743	1.437798	-1.308078
C	2.081055	0.978608	1.273217
C	2.756041	1.390282	2.551594
C	1.736342	2.287502	1.950505
C	2.789727	0.993736	-0.000978
C	2.470912	0.547401	-1.260046
C	1.260040	-0.069957	-1.764447
C	3.628225	0.854566	-2.023506
C	0.003097	0.103460	-0.958639
C	-0.697049	-0.936646	-0.355284
C	-0.517231	1.387845	-0.878106
C	-1.888509	-0.710429	0.314541
C	-2.403758	0.576374	0.364945
C	-1.713292	1.625897	-0.224290
C	-0.504120	-3.379569	-1.778852
C	-3.674468	0.857631	1.109645
H	1.340143	0.194908	1.353477
H	3.793722	1.694415	2.517971
H	2.485194	0.820035	3.430210
H	0.755142	2.348410	2.402522
H	2.074607	3.198416	1.473326
H	3.803809	0.677421	-3.074359
H	0.016436	2.215012	-1.328155
H	-2.400515	-1.532467	0.797413
H	-2.091816	2.638259	-0.181097
H	-0.139501	-2.830509	-2.643408
H	-0.075655	-4.382769	-1.767492
H	-1.590369	-3.444366	-1.799969

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	C18	1.784287
S1	O8	1.459520
S1	C23	1.772763
S1	O7	1.461799
F2	C24	1.336249
F3	C24	1.334605
F4	C24	1.338915
O5	N9	1.375465
O5	C13	1.324150
O6	C15	1.213038
N9	C16	1.290944
C10	C12	1.513522
C10	C13	1.458087
C10	C11	1.503107
C10	H25	1.081470
C11	C12	1.485294
C11	H26	1.081855
C11	H27	1.081899
C12	H28	1.082027
C12	H29	1.082537
C13	C14	1.373357
C14	C16	1.420069
C14	C15	1.449746
C15	C17	1.503099
C16	H30	1.080047
C17	C19	1.388118
C17	C18	1.391425
C18	C20	1.385430
C19	H31	1.082382
C19	C22	1.383729
C20	H32	1.082156
C20	C21	1.387041
C21	C24	1.499462
C21	C22	1.387602
C22	H33	1.081676
C23	H34	1.087139
C23	H36	1.088385
C23	H35	1.090927

Solvation input


CPCM Dielectric	-0.03681239Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1632.29001690	Eh
Nuclear Repulsion	2372.96995262	Eh
Electronic Energy	-4005.25996951	Eh
One Electron Energy	-6959.39522173	Eh
Two Electron Energy	2954.13525222	Eh
Potential Energy	-3259.00002542	Eh
Kinetic Energy	1626.71000852	Eh
Virial Ratio	2.00343024
Dispersion correction	-0.020875296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97413	-20.55976	-1.58563
y	-1.04640	2.36440	1.31800
z	-2.54609	2.18228	-0.36381
μ [Debye]			5.32183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.2900169	Eh
Final Single Point Energy	-1632.31089219
CPCM Dielectric	-0.03681239	Eh
Nuclear Repulsion	2372.96995262	Eh
Dispersion correction	-0.020875296	Eh

Report data

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