fomesafen_CONF2_octanol

Title:	fomesafen_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363509
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_CONF2_octanol
Cl	-2.797957	-3.384643	1.038225
S	2.091512	2.501839	-0.349538
F	-6.049330	0.586396	-0.225912
F	-4.872364	1.813347	1.085556
F	-4.849980	2.179183	-1.034278
O	-0.557156	-2.377921	-0.471874
O	3.086660	0.332935	2.676643
O	2.009234	1.408817	-1.295963
O	0.973724	3.409621	-0.195957
O	4.948198	0.331402	0.341607
O	5.589608	-1.514867	-0.519644
N	2.373981	1.855977	1.184215
N	4.732888	-0.779692	-0.095734
C	2.399246	-0.523529	0.590298
C	0.727876	-1.977768	-0.317948
C	3.363233	-1.231340	-0.115333
C	1.078646	-0.918913	0.510647
C	2.706615	0.578312	1.558288
C	-1.567839	-1.471036	-0.402331
C	1.697619	-2.695048	-1.006641
C	3.021824	-2.324829	-0.896829
C	-3.721064	0.267439	-0.253876
C	-2.720700	-1.841379	0.281413
C	-1.502229	-0.231695	-1.020949
C	-3.799897	-0.979842	0.350617
C	-2.572335	0.640496	-0.938031
C	3.560030	3.437302	-0.657939
C	-4.872803	1.212232	-0.113301
H	0.327182	-0.384437	1.078360
H	1.413890	-3.525310	-1.639249
H	3.773814	-2.867223	-1.451759
H	2.455362	2.554571	1.921285
H	-0.614419	0.064574	-1.564880
H	-4.687394	-1.288813	0.887032
H	-2.491517	1.604873	-1.419656
H	3.428643	3.944296	-1.614171
H	3.701326	4.176046	0.129146
H	4.415072	2.767426	-0.708988

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	1.720580
S2	N12	1.687994
S2	C27	1.768261
S2	O8	1.448167
S2	O9	1.448139
F3	C28	1.337373
F4	C28	1.341118
F5	C28	1.335557
O6	C15	1.354667
O6	C19	1.359690
O7	C18	1.206384
O10	N13	1.213324
O11	N13	1.205882
N12	C18	1.372226
N12	H32	1.018788
N13	C16	1.442333
C14	C18	1.498511
C14	C16	1.388590
C14	C17	1.380818
C15	C17	1.389526
C15	C20	1.388953
C16	C21	1.386728
C17	H29	1.082895
C19	C24	1.386708
C19	C23	1.390593
C20	H30	1.081679
C20	C21	1.379362
C21	H31	1.080568
C22	C28	1.496295
C22	C26	1.388099
C22	C25	1.388285
C23	C25	1.382643
C24	H33	1.082517
C24	C26	1.383011
C25	H34	1.082061
C26	H35	1.080980
C27	H38	1.087399
C27	H36	1.090268
C27	H37	1.088674

Solvation input


CPCM Dielectric	-0.04113992Eh
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	-2296.51249337	Eh
Nuclear Repulsion	3110.98961432	Eh
Electronic Energy	-5407.50210769	Eh
One Electron Energy	-9347.50216277	Eh
Two Electron Energy	3940.00005508	Eh
Potential Energy	-4586.18629045	Eh
Kinetic Energy	2289.67379708	Eh
Virial Ratio	2.00298676
Dispersion correction	-0.023085950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.46098	-29.09112	0.36986
y	6.89188	-6.16222	0.72966
z	-5.47098	4.38923	-1.08175
μ [Debye]			3.44729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51249337	Eh
Final Single Point Energy	-2296.53557932
CPCM Dielectric	-0.04113992	Eh
Nuclear Repulsion	3110.98961432	Eh
Dispersion correction	-0.023085950	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License