fomesafen_CONF30_water

Title:	fomesafen_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467309
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_CONF30_water
Cl	-2.359353	0.075584	-3.110672
S	3.481910	-2.136769	-0.523749
F	-6.375733	0.762076	1.099944
F	-6.033333	-1.231063	0.373428
F	-5.290294	-0.643866	2.303871
O	-0.698140	1.619971	-1.311405
O	1.842631	-0.966585	2.608157
O	2.432776	-2.108485	-1.556447
O	4.581879	-1.179681	-0.746731
O	5.154268	1.968181	0.673951
O	4.481725	0.381133	1.928905
N	2.889047	-2.089931	0.969000
N	4.302475	1.196252	1.052592
C	2.083586	0.228634	0.624041
C	0.511303	1.475982	-0.701604
C	2.997329	1.261977	0.438956
C	0.833702	0.345243	0.035662
C	2.312140	-1.004723	1.469815
C	-1.822245	1.150306	-0.702477
C	1.434077	2.497006	-0.888010
C	2.684269	2.382563	-0.320211
C	-4.185565	0.235266	0.424878
C	-2.724264	0.417787	-1.463268
C	-2.111219	1.430986	0.625393
C	-3.910426	-0.033691	-0.907648
C	-3.287374	0.973599	1.188122
C	4.191335	-3.762400	-0.525809
C	-5.469029	-0.224311	1.045626
H	0.115945	-0.457284	0.152071
H	1.172591	3.374470	-1.463470
H	3.399031	3.181583	-0.452568
H	-1.419777	2.014199	1.219795
H	-4.595547	-0.600001	-1.523408
H	-3.492379	1.206243	2.224340
H	3.418558	-4.502766	-0.333235
H	4.631733	-3.939348	-1.506001
H	4.963020	-3.826926	0.237762

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	1.721686
S2	N12	1.606854
S2	O9	1.475015
S2	O8	1.472395
S2	C27	1.773687
F3	C28	1.340903
F4	C28	1.335604
F5	C28	1.338340
O6	C15	1.362110
O6	C19	1.361980
O7	C18	1.231956
O10	N13	1.210287
O11	N13	1.210155
N12	C18	1.327145
N13	C16	1.443702
C14	C16	1.391754
C14	C18	1.512858
C14	C17	1.386361
C15	C17	1.387830
C15	C20	1.388794
C16	C21	1.389264
C17	H29	1.082948
C19	C23	1.388894
C19	C24	1.387633
C20	H30	1.081421
C20	C21	1.377851
C21	H31	1.080202
C22	C28	1.497938
C22	C25	1.386962
C22	C26	1.390836
C23	C25	1.385470
C24	C26	1.381741
C24	H32	1.082378
C25	H33	1.081322
C26	H34	1.081618
C27	H36	1.089053
C27	H35	1.087387
C27	H37	1.087521

Solvation input


CPCM Dielectric	-0.13056257Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2296.05178964	Eh
Nuclear Repulsion	3043.43010260	Eh
Electronic Energy	-5339.48189224	Eh
One Electron Energy	-9240.74175835	Eh
Two Electron Energy	3901.25986611	Eh
Potential Energy	-4585.30317336	Eh
Kinetic Energy	2289.25138372	Eh
Virial Ratio	2.00297058

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	27.37609	-33.26128	-5.88519
y	-2.15677	4.42973	2.27296
z	-0.64224	-1.24544	-1.88768
μ [Debye]			16.73831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.05178964	Eh
Dispersion correction	-0.02117706	Eh
Final Single Point Energy	-2296.0729667	Eh
CPCM Dielectric	-0.13056257	Eh
Nuclear Repulsion	3043.4301026	Eh

Report data

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