flufenacet_CONF5_water

Title:	flufenacet_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367661
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_CONF5_water
S	2.297703	2.713251	-0.784469
F	-2.376587	-5.206329	-2.179178
F	5.333414	2.297231	0.050882
F	4.286329	3.280189	1.646409
F	4.835827	1.205873	1.845259
O	0.063179	1.598089	-1.590373
O	-1.521117	1.788594	0.508570
N	-2.461857	-0.254075	0.245725
N	1.339009	0.477057	-0.005520
N	2.490415	0.633536	0.669031
C	-3.183818	-0.155800	1.531600
C	-2.422658	-1.516833	-0.411568
C	-2.323058	-0.652528	2.684179
C	-4.518202	-0.878266	1.479485
C	-1.658820	0.756472	-0.132439
C	-0.948274	0.600238	-1.472052
C	-1.450149	-2.448224	-0.061926
C	-3.371050	-1.839237	-1.374133
C	-1.424803	-3.697189	-0.661201
C	-3.359794	-3.087095	-1.979304
C	-2.388152	-3.994636	-1.605498
C	1.097954	1.470079	-0.798799
C	3.101018	1.724583	0.380111
C	4.403493	2.122621	0.992690
H	-3.387553	0.904118	1.678415
H	-1.358795	-0.144976	2.714889
H	-2.829177	-0.462341	3.631309
H	-2.144351	-1.726754	2.617647
H	-5.057973	-0.677475	2.405289
H	-4.405248	-1.959700	1.395904
H	-5.138935	-0.529872	0.653851
H	-0.521978	-0.389494	-1.630345
H	-1.651541	0.800759	-2.281062
H	-0.700615	-2.193604	0.675500
H	-4.127028	-1.117472	-1.652519
H	-0.668776	-4.424286	-0.396115
H	-4.097585	-3.346029	-2.726902

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	1.725986
S1	C22	1.727738
F2	C21	1.340687
F3	C24	1.335007
F4	C24	1.334556
F5	C24	1.324467
O6	C22	1.309097
O6	C16	1.425743
O7	C15	1.222755
N8	C15	1.345021
N8	C11	1.477958
N8	C12	1.424124
N9	N10	1.343592
N9	C22	1.293635
N10	C23	1.283236
C11	C14	1.518306
C11	H25	1.089261
C11	C13	1.521869
C12	C18	1.389217
C12	C17	1.391227
C13	H27	1.090588
C13	H28	1.091020
C13	H26	1.090117
C14	H31	1.090119
C14	H29	1.090313
C14	H30	1.090525
C15	C16	1.524417
C16	H33	1.090546
C16	H32	1.089199
C17	H34	1.081864
C17	C19	1.385528
C18	C20	1.386906
C18	H35	1.081641
C19	H36	1.081905
C19	C21	1.381381
C20	C21	1.381105
C20	H37	1.081797
C23	C24	1.493361

Solvation input


CPCM Dielectric	-0.03296711Eh
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	-1653.74300727	Eh
Nuclear Repulsion	2281.66375071	Eh
Electronic Energy	-3935.40675797	Eh
One Electron Energy	-6809.75053571	Eh
Two Electron Energy	2874.34377774	Eh
Potential Energy	-3302.12744663	Eh
Kinetic Energy	1648.38443936	Eh
Virial Ratio	2.00325080
Dispersion correction	-0.018874867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.09131	44.04876	-2.04255
y	-16.47450	15.55357	-0.92093
z	5.72037	-7.07215	-1.35179
μ [Debye]			6.65129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74300727	Eh
Final Single Point Energy	-1653.76188213
CPCM Dielectric	-0.03296711	Eh
Nuclear Repulsion	2281.66375071	Eh
Dispersion correction	-0.018874867	Eh

Report data

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