flufenacet_CONF16_water

Title:	flufenacet_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367664
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF16_water
S	2.482514	2.325352	-1.059249
F	-3.037317	-5.370559	-1.850365
F	5.498299	2.099274	0.167789
F	4.295956	3.587074	1.142087
F	4.716134	1.721044	2.139174
O	0.321424	0.988475	-1.705408
O	-1.339122	1.672589	0.221723
N	-2.418919	-0.323908	0.285785
N	1.493819	0.328068	0.190824
N	2.590164	0.683319	0.881069
C	-3.243070	0.032344	1.456527
C	-2.568889	-1.625482	-0.272053
C	-2.821817	-0.757176	2.686753
C	-4.727079	-0.129303	1.168892
C	-1.517707	0.543103	-0.210448
C	-0.706752	0.049896	-1.405142
C	-1.815201	-2.688007	0.215377
C	-3.482419	-1.841959	-1.297348
C	-1.967508	-3.959039	-0.315754
C	-3.646640	-3.108466	-1.836621
C	-2.884358	-4.143750	-1.332493
C	1.298967	1.085022	-0.839648
C	3.207433	1.685653	0.369784
C	4.443446	2.272500	0.966517
H	-3.048721	1.086453	1.643841
H	-1.758529	-0.636467	2.895539
H	-3.374610	-0.396819	3.554916
H	-3.035655	-1.821873	2.582674
H	-5.034107	0.441320	0.292301
H	-5.295844	0.242039	2.021754
H	-5.008503	-1.172413	1.018829
H	-0.281459	-0.941444	-1.246566
H	-1.333081	0.011887	-2.296733
H	-1.093069	-2.520453	1.003386
H	-4.068475	-1.017516	-1.681080
H	-1.380166	-4.788664	0.054701
H	-4.355709	-3.283503	-2.634682

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	C23	1.725357
S1	C22	1.728417
F2	C21	1.340391
F3	C24	1.334424
F4	C24	1.334422
F5	C24	1.324231
O6	C22	1.309371
O6	C16	1.424162
O7	C15	1.222458
N8	C11	1.475391
N8	C12	1.423998
N8	C15	1.345414
N9	N10	1.343359
N9	C22	1.293375
N10	C23	1.283397
C11	H25	1.088119
C11	C14	1.520245
C11	C13	1.521267
C12	C17	1.390896
C12	C18	1.390190
C13	H27	1.090479
C13	H28	1.090935
C13	H26	1.090295
C14	H29	1.090087
C14	H30	1.090304
C14	H31	1.090778
C15	C16	1.525842
C16	H32	1.090310
C16	H33	1.090260
C17	H34	1.081900
C17	C19	1.385936
C18	H35	1.081859
C18	C20	1.386299
C19	C21	1.381481
C19	H36	1.081890
C20	H37	1.081812
C20	C21	1.380953
C23	C24	1.492718

Solvation input


CPCM Dielectric	-0.03393738Eh
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	-1653.74326879	Eh
Nuclear Repulsion	2265.32086491	Eh
Electronic Energy	-3919.06413370	Eh
One Electron Energy	-6776.99409121	Eh
Two Electron Energy	2857.92995751	Eh
Potential Energy	-3302.13040470	Eh
Kinetic Energy	1648.38713591	Eh
Virial Ratio	2.00324932
Dispersion correction	-0.018396505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.82441	45.71063	-2.11379
y	-15.77948	14.53780	-1.24168
z	5.50413	-6.80628	-1.30215
μ [Debye]			7.05570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74326879	Eh
Final Single Point Energy	-1653.76166529
CPCM Dielectric	-0.03393738	Eh
Nuclear Repulsion	2265.32086491	Eh
Dispersion correction	-0.018396505	Eh

Report data

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