flufenacet_CONF69_water

Title:	flufenacet_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367660
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_CONF69_water
S	1.968942	0.655106	-0.214965
F	-2.919965	-5.363431	1.857808
F	4.662634	3.268723	-1.402499
F	5.096869	1.171474	-1.187496
F	3.577702	1.808351	-2.565072
O	0.393472	0.997864	1.964352
O	-1.174150	1.715566	-0.018972
N	-2.267480	-0.272608	-0.160932
N	1.974437	2.552974	1.499489
N	2.962731	2.833380	0.637892
C	-3.136187	0.147019	-1.278150
C	-2.428869	-1.588304	0.361368
C	-4.606293	0.106859	-0.891561
C	-2.863628	-0.676745	-2.527244
C	-1.350322	0.564546	0.352907
C	-0.479773	-0.004343	1.473757
C	-3.317877	-1.815225	1.406446
C	-1.712828	-2.650939	-0.178047
C	-3.489581	-3.091523	1.918236
C	-1.874298	-3.932800	0.324558
C	-2.761819	-4.127138	1.364915
C	1.354100	1.457623	1.198598
C	3.086599	1.962970	-0.297550
C	4.119059	2.060847	-1.371766
H	-2.867745	1.180758	-1.486920
H	-5.200269	0.521142	-1.706664
H	-4.958671	-0.910311	-0.715897
H	-4.806603	0.701578	-0.000367
H	-3.439233	-0.268622	-3.358503
H	-3.161236	-1.719090	-2.405240
H	-1.810361	-0.647693	-2.806864
H	-1.085808	-0.302851	2.328236
H	0.077905	-0.891424	1.152471
H	-3.874686	-0.989636	1.829402
H	-1.015650	-2.477114	-0.986794
H	-4.177840	-3.273906	2.732685
H	-1.315659	-4.763300	-0.085885

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	1.722349
S1	C22	1.737879
F2	C21	1.340289
F3	C24	1.324909
F4	C24	1.334561
F5	C24	1.334467
O6	C16	1.416919
O6	C22	1.311703
O7	C15	1.222366
N8	C11	1.476115
N8	C12	1.424745
N8	C15	1.343888
N9	N10	1.340784
N9	C22	1.294275
N10	C23	1.283748
C11	C13	1.520617
C11	H25	1.088238
C11	C14	1.520892
C12	C17	1.390689
C12	C18	1.390279
C13	H27	1.090717
C13	H28	1.089973
C13	H26	1.090335
C14	H31	1.090139
C14	H29	1.090356
C14	H30	1.090843
C15	C16	1.528985
C16	H33	1.095966
C16	H32	1.089275
C17	C19	1.385766
C17	H34	1.081908
C18	H35	1.081824
C18	C20	1.386309
C19	H36	1.081800
C19	C21	1.381412
C20	C21	1.381233
C20	H37	1.081791
C23	C24	1.493149

Solvation input


CPCM Dielectric	-0.04295882Eh
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	-1653.74052919	Eh
Nuclear Repulsion	2286.82637223	Eh
Electronic Energy	-3940.56690142	Eh
One Electron Energy	-6818.63413383	Eh
Two Electron Energy	2878.06723240	Eh
Potential Energy	-3302.10552201	Eh
Kinetic Energy	1648.36499282	Eh
Virial Ratio	2.00326113
Dispersion correction	-0.018381673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.34836	42.63966	-2.70870
y	-13.74934	10.00749	-3.74186
z	-2.20970	1.58126	-0.62844
μ [Debye]			11.84965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74052919	Eh
Final Single Point Energy	-1653.75891086
CPCM Dielectric	-0.04295882	Eh
Nuclear Repulsion	2286.82637223	Eh
Dispersion correction	-0.018381673	Eh

Report data

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