fomesafen_CONF25_octanol

Title:	fomesafen_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467293
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H9ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fomesafen_CONF25_octanol
Cl	-2.722549	3.024036	-2.085722
S	3.268463	-2.496691	0.110181
F	-6.617586	0.609060	0.418424
F	-6.153742	-1.332440	-0.370486
F	-5.740250	-0.887954	1.690557
O	-0.601981	1.308896	-1.184999
O	4.574044	0.425461	-1.792626
O	3.447811	-2.164776	1.534064
O	1.866531	-2.612003	-0.323008
O	5.063090	0.482403	1.234857
O	3.935247	0.795335	3.017491
N	4.162492	-1.585484	-0.868935
N	4.024548	0.686091	1.816548
C	2.789063	0.380843	-0.288690
C	0.512999	1.140005	-0.415836
C	2.819186	0.827733	1.026989
C	1.613326	0.547673	-1.007112
C	3.939663	-0.282734	-1.016475
C	-1.803305	0.892438	-0.722522
C	0.554866	1.592664	0.897574
C	1.716832	1.429507	1.620595
C	-4.342614	0.095935	0.074895
C	-2.925120	1.620323	-1.107829
C	-1.961502	-0.241307	0.063791
C	-4.191603	1.223778	-0.719151
C	-3.225606	-0.635510	0.462336
C	4.034505	-4.074289	-0.163862
C	-5.711022	-0.373058	0.456251
H	1.546568	0.194873	-2.028602
H	-0.302281	2.074127	1.350118
H	1.761836	1.786801	2.639142
H	-1.099329	-0.829593	0.353319
H	-5.044724	1.808603	-1.035516
H	-3.322248	-1.524577	1.071040
H	3.519821	-4.812927	0.449695
H	3.947406	-4.347555	-1.213268
H	5.083290	-4.029870	0.120670

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.722707
S2	C27	1.775031
S2	O8	1.473016
S2	O9	1.471857
S2	N12	1.608805
F3	C28	1.337103
F4	C28	1.341607
F5	C28	1.337716
O6	C19	1.352960
O6	C15	1.365033
O7	C18	1.227351
O10	N13	1.207652
O11	N13	1.209203
N12	C18	1.329879
N13	C16	1.447882
C14	C16	1.389831
C14	C17	1.387919
C14	C18	1.514558
C15	C20	1.389856
C15	C17	1.382456
C16	C21	1.389131
C17	H29	1.082759
C19	C23	1.391671
C19	C24	1.388774
C20	H30	1.082268
C20	C21	1.378240
C21	H31	1.080334
C22	C28	1.495970
C22	C26	1.390262
C22	C25	1.387567
C23	C25	1.382859
C24	H32	1.083166
C24	C26	1.382821
C25	H33	1.081630
C26	H34	1.081804
C27	H35	1.089467
C27	H37	1.087604
C27	H36	1.087894

Solvation input


CPCM Dielectric	-0.10712597Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2296.04590982	Eh
Nuclear Repulsion	3022.02929808	Eh
Electronic Energy	-5318.07520789	Eh
One Electron Energy	-9196.95992284	Eh
Two Electron Energy	3878.88471495	Eh
Potential Energy	-4585.31823467	Eh
Kinetic Energy	2289.27232485	Eh
Virial Ratio	2.00295884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	26.78365	-34.01577	-7.23212
y	-11.56362	12.41326	0.84964
z	2.75532	-2.26571	0.48961
μ [Debye]			18.55079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.04590982	Eh
Dispersion correction	-0.02131178	Eh
Final Single Point Energy	-2296.06722159	Eh
CPCM Dielectric	-0.10712597	Eh
Nuclear Repulsion	3022.02929808	Eh

Report data

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