isoxaflutole_CONF11_water

Title:	isoxaflutole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376887
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_CONF11_water
S	0.246324	-2.276376	-0.501068
F	-3.906548	-0.434966	2.050560
F	-3.744757	1.710457	2.050602
F	-4.768737	0.710056	0.449124
O	3.947398	1.568322	0.088308
O	1.071017	0.096725	-3.036256
O	1.660070	-2.005015	-0.759563
O	-0.107755	-3.078156	0.667952
N	4.514642	1.566171	-1.165975
C	1.924969	1.097917	1.278799
C	2.076962	-0.148254	2.121300
C	2.606958	1.152449	2.613300
C	2.675227	1.199558	0.029195
C	2.362151	0.942876	-1.282906
C	1.142271	0.431869	-1.871118
C	3.576051	1.194527	-1.971933
C	-0.094766	0.416149	-1.017290
C	-0.594257	-0.711477	-0.377436
C	-0.792200	1.612079	-0.897273
C	-1.754152	-0.659388	0.380356
C	-2.433674	0.541726	0.491217
C	-1.954305	1.677183	-0.149994
C	-0.468405	-3.021220	-1.941262
C	-3.712394	0.627434	1.267619
H	0.924957	1.508802	1.231429
H	2.790589	-0.889420	1.788099
H	1.170645	-0.550218	2.554388
H	2.067933	1.664738	3.398461
H	3.679972	1.285483	2.647768
H	3.776495	1.111638	-3.029346
H	-0.416248	2.505032	-1.379162
H	-2.117047	-1.550145	0.875268
H	-2.476408	2.622025	-0.074538
H	-1.537484	-3.154574	-1.787888
H	-0.288675	-2.387106	-2.806894
H	0.010927	-3.990221	-2.083953

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	1.462578
S1	C18	1.780666
S1	C23	1.771945
S1	O8	1.461106
F2	C24	1.333936
F3	C24	1.336805
F4	C24	1.338888
O5	N9	1.376589
O5	C13	1.325858
O6	C15	1.214473
N9	C16	1.291759
C10	C11	1.511903
C10	H25	1.082171
C10	C12	1.499659
C10	C13	1.461071
C11	H26	1.081487
C11	H27	1.081920
C11	C12	1.488216
C12	H29	1.081779
C12	H28	1.081418
C13	C14	1.373139
C14	C15	1.447490
C14	C16	1.418323
C15	C17	1.503173
C16	H30	1.079431
C17	C19	1.389628
C17	C18	1.389404
C18	C20	1.386477
C19	H31	1.082091
C19	C22	1.383168
C20	H32	1.081702
C20	C21	1.384455
C21	C24	1.498423
C21	C22	1.389320
C22	H33	1.082133
C23	H35	1.087990
C23	H34	1.088226
C23	H36	1.090451

Solvation input


CPCM Dielectric	-0.04470773Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1632.28643265	Eh
Nuclear Repulsion	2396.30592886	Eh
Electronic Energy	-4028.59236150	Eh
One Electron Energy	-7006.12823713	Eh
Two Electron Energy	2977.53587563	Eh
Potential Energy	-3259.00100506	Eh
Kinetic Energy	1626.71457241	Eh
Virial Ratio	2.00342522
Dispersion correction	-0.022058999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.67462	-20.77297	-2.09835
y	-3.68008	4.73699	1.05692
z	-2.78418	2.67703	-0.10715
μ [Debye]			5.97817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1632.28643265	Eh
Final Single Point Energy	-1632.30849165
CPCM Dielectric	-0.04470773	Eh
Nuclear Repulsion	2396.30592886	Eh
Dispersion correction	-0.022058999	Eh

Report data

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