flufenacet_CONF7_water

Title:	flufenacet_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367659
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_CONF7_water
S	2.359163	2.658751	0.733329
F	-2.437667	-5.185898	2.261110
F	4.838810	1.164026	-1.958416
F	4.280620	3.236165	-1.771153
F	5.359148	2.274913	-0.183036
O	0.129280	1.553235	1.563398
O	-1.510834	1.773107	-0.487972
N	-2.492993	-0.246578	-0.191358
N	1.356051	0.451921	-0.073729
N	2.495346	0.609290	-0.768628
C	-3.264705	-0.134368	-1.446735
C	-2.462382	-1.507574	0.469970
C	-4.639002	-0.766711	-1.316998
C	-2.491555	-0.714715	-2.621304
C	-1.648974	0.742093	0.154635
C	-0.887684	0.559288	1.462942
C	-3.382956	-1.801692	1.467920
C	-1.524536	-2.463510	0.092541
C	-3.378853	-3.045715	2.081180
C	-1.506686	-3.709011	0.699268
C	-2.442032	-3.977774	1.679680
C	1.143601	1.430576	0.745075
C	3.124908	1.686826	-0.469941
C	4.414941	2.086170	-1.107582
H	-3.405801	0.932110	-1.614240
H	-5.198778	-0.354904	-0.477377
H	-5.205040	-0.558099	-2.225153
H	-4.591456	-1.850104	-1.204607
H	-3.027646	-0.515461	-3.550011
H	-2.379316	-1.796287	-2.533527
H	-1.499170	-0.271959	-2.708593
H	-1.558591	0.742373	2.303082
H	-0.457224	-0.434146	1.582731
H	-4.111398	-1.060550	1.768223
H	-0.795368	-2.230352	-0.671919
H	-4.095484	-3.282698	2.856162
H	-0.777172	-4.455094	0.413266

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	1.728046
S1	C23	1.725938
F2	C21	1.340762
F3	C24	1.324361
F4	C24	1.334488
F5	C24	1.334892
O6	C22	1.309024
O6	C16	1.425566
O7	C15	1.222709
N8	C11	1.477871
N8	C15	1.345195
N8	C12	1.424220
N9	N10	1.343742
N9	C22	1.293577
N10	C23	1.283217
C11	C13	1.518348
C11	H25	1.088734
C11	C14	1.521242
C12	C17	1.389196
C12	C18	1.391338
C13	H26	1.089907
C13	H27	1.090258
C13	H28	1.090244
C14	H29	1.090684
C14	H30	1.090917
C14	H31	1.090174
C15	C16	1.524679
C16	H32	1.090629
C16	H33	1.089292
C17	C19	1.386974
C17	H34	1.081712
C18	C20	1.385536
C18	H35	1.081872
C19	C21	1.381148
C19	H36	1.081812
C20	H37	1.081955
C20	C21	1.381417
C23	C24	1.493401

Solvation input


CPCM Dielectric	-0.03318532Eh
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	-1653.74318495	Eh
Nuclear Repulsion	2277.67985049	Eh
Electronic Energy	-3931.42303543	Eh
One Electron Energy	-6801.75716613	Eh
Two Electron Energy	2870.33413070	Eh
Potential Energy	-3302.12752900	Eh
Kinetic Energy	1648.38434406	Eh
Virial Ratio	2.00325097
Dispersion correction	-0.018769929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.89740	44.86274	-2.03466
y	-16.15005	15.22302	-0.92703
z	-4.43638	5.86776	1.43138
μ [Debye]			6.74801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74318495	Eh
Final Single Point Energy	-1653.76195488
CPCM Dielectric	-0.03318532	Eh
Nuclear Repulsion	2277.67985049	Eh
Dispersion correction	-0.018769929	Eh

Report data

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