flufenacet_CONF14_water

Title:	flufenacet_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367665
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_CONF14_water
S	2.516854	2.287379	1.020919
F	-3.002051	-5.470514	1.666863
F	4.667351	1.739315	-2.247345
F	4.129679	3.629399	-1.360377
F	5.415197	2.278840	-0.297384
O	0.432554	0.877335	1.759343
O	-1.318323	1.683937	-0.027338
N	-2.417368	-0.298504	-0.158380
N	1.498121	0.303640	-0.225971
N	2.541610	0.704916	-0.971409
C	-3.299131	0.136212	-1.258781
C	-2.553698	-1.631272	0.324317
C	-4.767958	0.002014	-0.889626
C	-2.975113	-0.604496	-2.547306
C	-1.485598	0.531341	0.344501
C	-0.620499	-0.035629	1.466988
C	-3.424060	-1.907199	1.372512
C	-1.833665	-2.665947	-0.263873
C	-3.580354	-3.205553	1.833354
C	-1.978656	-3.968103	0.187655
C	-2.854835	-4.212529	1.227598
C	1.350983	1.025090	0.837336
C	3.165282	1.707771	-0.469069
C	4.356991	2.338699	-1.108222
H	-3.083467	1.192120	-1.408620
H	-5.004275	0.536864	0.030384
H	-5.375289	0.431058	-1.687096
H	-5.071729	-1.039006	-0.772572
H	-3.563497	-0.184083	-3.363467
H	-3.219061	-1.665721	-2.482130
H	-1.921936	-0.506876	-2.811932
H	-1.200297	-0.114555	2.386908
H	-0.217067	-1.021141	1.233512
H	-3.983999	-1.105315	1.834969
H	-1.142827	-2.452346	-1.068498
H	-4.258093	-3.426698	2.647025
H	-1.416513	-4.776231	-0.260951

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	C22	1.728101
S1	C23	1.725244
F2	C21	1.340579
F3	C24	1.324079
F4	C24	1.334601
F5	C24	1.334482
O6	C22	1.309748
O6	C16	1.424042
O7	C15	1.222589
N8	C11	1.475590
N8	C12	1.424027
N8	C15	1.345261
N9	N10	1.343715
N9	C22	1.293353
N10	C23	1.283367
C11	C13	1.520440
C11	H25	1.088074
C11	C14	1.521162
C12	C17	1.390100
C12	C18	1.391031
C13	H28	1.090734
C13	H26	1.090105
C13	H27	1.090361
C14	H31	1.090293
C14	H29	1.090441
C14	H30	1.090852
C15	C16	1.526378
C16	H33	1.090185
C16	H32	1.090251
C17	C19	1.386552
C17	H34	1.081858
C18	H35	1.081806
C18	C20	1.385825
C19	H36	1.081802
C19	C21	1.381057
C20	C21	1.381635
C20	H37	1.081815
C23	C24	1.492232

Solvation input


CPCM Dielectric	-0.03356712Eh
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	-1653.74309241	Eh
Nuclear Repulsion	2266.91019931	Eh
Electronic Energy	-3920.65329172	Eh
One Electron Energy	-6780.18680726	Eh
Two Electron Energy	2859.53351554	Eh
Potential Energy	-3302.12880900	Eh
Kinetic Energy	1648.38571659	Eh
Virial Ratio	2.00325007
Dispersion correction	-0.018417460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.86183	45.79432	-2.06751
y	-15.33159	14.06136	-1.27022
z	-3.44351	4.75667	1.31316
μ [Debye]			7.01299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74309241	Eh
Final Single Point Energy	-1653.76150987
CPCM Dielectric	-0.03356712	Eh
Nuclear Repulsion	2266.91019931	Eh
Dispersion correction	-0.018417460	Eh

Report data

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