fomesafen_CONF4_octanol

Title:	fomesafen_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363501
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_CONF4_octanol
Cl	-2.826539	-3.341523	1.104124
S	2.044001	2.476248	-0.317634
F	-5.420608	1.222917	1.031243
F	-4.415670	2.543740	-0.336927
F	-5.737409	1.024176	-1.084882
O	-0.559094	-2.408942	-0.421896
O	3.185432	0.290516	2.638408
O	2.053232	1.403983	-1.291395
O	0.861831	3.296498	-0.159249
O	5.591021	-1.547409	-0.578010
O	4.950544	0.323018	0.230596
N	2.367766	1.814641	1.200974
N	4.736443	-0.803245	-0.165752
C	2.419488	-0.554756	0.574952
C	0.731976	-2.014464	-0.295118
C	3.369364	-1.263643	-0.148593
C	1.098208	-0.951064	0.521555
C	2.748180	0.540923	1.542053
C	-1.555051	-1.484117	-0.375548
C	1.688442	-2.736650	-0.995765
C	3.014601	-2.362488	-0.915367
C	-3.660166	0.317153	-0.235872
C	-2.714544	-1.814126	0.318031
C	-1.465648	-0.259613	-1.021415
C	-3.769394	-0.921413	0.382629
C	-2.511535	0.641843	-0.945587
C	3.445512	3.521289	-0.584127
C	-4.805462	1.278567	-0.155719
H	0.357021	-0.417270	1.103394
H	1.394291	-3.572109	-1.616606
H	3.756377	-2.906103	-1.482869
H	2.449060	2.501826	1.948932
H	-0.574377	0.005163	-1.576180
H	-4.659311	-1.199853	0.931559
H	-2.409457	1.593692	-1.448311
H	3.495585	4.280038	0.196901
H	4.352860	2.919752	-0.591651
H	3.310894	4.004260	-1.553545

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	1.721461
S2	N12	1.687815
S2	C27	1.768435
S2	O8	1.448464
S2	O9	1.447557
F3	C28	1.338051
F4	C28	1.336202
F5	C28	1.340367
O6	C15	1.355930
O6	C19	1.359919
O7	C18	1.206602
O10	N13	1.205836
O11	N13	1.213012
N12	C18	1.372373
N12	H32	1.018957
N13	C16	1.442625
C14	C18	1.497944
C14	C16	1.388633
C14	C17	1.380468
C15	C17	1.389928
C15	C20	1.388267
C16	C21	1.386095
C17	H29	1.082973
C19	C24	1.387280
C19	C23	1.390821
C20	H30	1.081647
C20	C21	1.380275
C21	H31	1.080651
C22	C28	1.497479
C22	C26	1.388694
C22	C25	1.388712
C23	C25	1.383408
C24	H33	1.082698
C24	C26	1.382842
C25	H34	1.082038
C26	H35	1.081281
C27	H37	1.088661
C27	H38	1.091400
C27	H36	1.090051

Solvation input


CPCM Dielectric	-0.04161259Eh
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	-2296.51211858	Eh
Nuclear Repulsion	3115.19741313	Eh
Electronic Energy	-5411.70953171	Eh
One Electron Energy	-9356.01333247	Eh
Two Electron Energy	3944.30380076	Eh
Potential Energy	-4586.16737887	Eh
Kinetic Energy	2289.65526029	Eh
Virial Ratio	2.00299471
Dispersion correction	-0.023151611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.03199	-28.74109	0.29090
y	6.78502	-5.95713	0.82788
z	-5.06320	4.13281	-0.93040
μ [Debye]			3.25077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51211858	Eh
Final Single Point Energy	-2296.53527019
CPCM Dielectric	-0.04161259	Eh
Nuclear Repulsion	3115.19741313	Eh
Dispersion correction	-0.023151611	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License