fomesafen_CONF25_octanol

Title:	fomesafen_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363505
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF25_octanol
Cl	-1.212570	1.564934	-0.320554
S	3.401959	2.308343	0.367973
F	-6.356795	0.745325	-1.116346
F	-5.828134	-1.029620	-2.208529
F	-6.846459	-1.192976	-0.321054
O	-0.902421	-0.679607	1.587527
O	4.516285	-0.918870	2.150014
O	4.447561	3.290029	0.164537
O	2.796698	1.628791	-0.758399
O	4.773630	-0.872521	-0.824421
O	3.856278	-2.349135	-2.064941
N	4.099023	1.150047	1.375208
N	3.829150	-1.553607	-1.157469
C	2.601933	-0.692730	0.782690
C	0.222769	-0.960027	0.889255
C	2.599393	-1.392737	-0.419857
C	1.411012	-0.505793	1.451243
C	3.841098	-0.193599	1.462724
C	-2.101517	-0.653808	0.938171
C	0.222895	-1.662180	-0.307865
C	1.422217	-1.884060	-0.957018
C	-4.583054	-0.553860	-0.278030
C	-2.392167	0.359424	0.027859
C	-3.050769	-1.614345	1.231813
C	-3.630844	0.410763	-0.582520
C	-4.296291	-1.564684	0.628206
C	2.127520	3.028642	1.362269
C	-5.907127	-0.507186	-0.976131
H	1.385315	0.017994	2.399176
H	-0.693202	-2.033424	-0.747741
H	1.423138	-2.422581	-1.893882
H	4.904786	1.482179	1.900973
H	-2.814119	-2.396416	1.941260
H	-3.841052	1.205602	-1.286240
H	-5.024882	-2.324798	0.873116
H	2.567907	3.453484	2.261989
H	1.657863	3.818088	0.774170
H	1.386450	2.277560	1.624302

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.722235
S2	C27	1.769647
S2	O8	1.448578
S2	O9	1.448049
S2	N12	1.685844
F3	C28	1.338150
F4	C28	1.340889
F5	C28	1.334833
O6	C19	1.363877
O6	C15	1.353614
O7	C18	1.205928
O10	N13	1.211132
O11	N13	1.207107
N12	C18	1.370974
N12	H32	1.017838
N13	C16	1.443001
C14	C18	1.499036
C14	C17	1.378478
C14	C16	1.391451
C15	C20	1.387846
C15	C17	1.390712
C16	C21	1.384082
C17	H29	1.083324
C19	C23	1.392761
C19	C24	1.382004
C20	H30	1.081918
C20	C21	1.381667
C21	H31	1.080611
C22	C28	1.497562
C22	C25	1.389214
C22	C26	1.387538
C23	C25	1.381853
C24	C26	1.384967
C24	H33	1.082106
C25	H34	1.082210
C26	H35	1.081018
C27	H38	1.087185
C27	H36	1.088084
C27	H37	1.090717

Solvation input


CPCM Dielectric	-0.04890521Eh
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	-2296.51262110	Eh
Nuclear Repulsion	3103.07060595	Eh
Electronic Energy	-5399.58322705	Eh
One Electron Energy	-9331.06512149	Eh
Two Electron Energy	3931.48189444	Eh
Potential Energy	-4586.19328766	Eh
Kinetic Energy	2289.68066657	Eh
Virial Ratio	2.00298380
Dispersion correction	-0.023753922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.50852	-23.97823	-3.46970
y	2.09146	-1.55911	0.53235
z	11.05178	-8.69069	2.36109
μ [Debye]			10.75303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.5126211	Eh
Final Single Point Energy	-2296.53637502
CPCM Dielectric	-0.04890521	Eh
Nuclear Repulsion	3103.07060595	Eh
Dispersion correction	-0.023753922	Eh

Report data

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