fomesafen_CONF5_octanol

Title:	fomesafen_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363500
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_CONF5_octanol
Cl	-1.416350	1.568158	-0.506190
S	3.502787	2.430607	0.316786
F	-7.002805	-0.962475	-0.033870
F	-6.332398	0.305163	-1.637305
F	-6.097930	-1.825386	-1.779144
O	-0.983437	-0.511577	1.551214
O	4.407765	-0.770413	2.250449
O	2.431553	1.825709	-0.446780
O	3.261560	3.644236	1.069299
O	4.748276	-0.809814	-0.707413
O	3.874329	-2.365125	-1.880338
N	4.045377	1.294177	1.439745
N	3.815569	-1.520894	-1.021162
C	2.539793	-0.549773	0.829360
C	0.159315	-0.819787	0.893919
C	2.568529	-1.322998	-0.326596
C	1.329934	-0.314903	1.448385
C	3.770130	-0.047158	1.525232
C	-2.183957	-0.595383	0.908071
C	0.192167	-1.600024	-0.255189
C	1.406095	-1.852631	-0.862030
C	-4.681224	-0.698447	-0.282825
C	-2.532630	0.334151	-0.065426
C	-3.085344	-1.577624	1.280355
C	-3.779895	0.283827	-0.664978
C	-4.335272	-1.629302	0.690462
C	4.915481	2.670818	-0.723888
C	-6.028699	-0.788447	-0.933931
H	1.279085	0.287237	2.347086
H	-0.710926	-2.008055	-0.688839
H	1.432995	-2.446953	-1.763993
H	4.816646	1.615588	2.021394
H	-2.805704	-2.294316	2.041381
H	-4.030538	1.017959	-1.418134
H	-5.027366	-2.402644	0.996383
H	4.652578	3.431792	-1.459105
H	5.757156	3.016886	-0.126514
H	5.162128	1.739450	-1.227988

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	1.721374
S2	N12	1.687280
S2	O9	1.448227
S2	C27	1.770991
S2	O8	1.447922
F3	C28	1.337639
F4	C28	1.335272
F5	C28	1.339560
O6	C19	1.364516
O6	C15	1.353851
O7	C18	1.206489
O10	N13	1.214090
O11	N13	1.205969
N12	H32	1.018075
N12	C18	1.371951
N13	C16	1.441074
C14	C17	1.379172
C14	C18	1.500196
C14	C16	1.391020
C15	C17	1.390212
C15	C20	1.389352
C16	C21	1.385082
C17	H29	1.082969
C19	C23	1.390433
C19	C24	1.384157
C20	H30	1.081720
C20	C21	1.380466
C21	H31	1.080500
C22	C28	1.499242
C22	C25	1.386830
C22	C26	1.390490
C23	C25	1.384798
C24	C26	1.383100
C24	H33	1.082131
C25	H34	1.081210
C26	H35	1.081961
C27	H37	1.088593
C27	H38	1.087381
C27	H36	1.090295

Solvation input


CPCM Dielectric	-0.04354204Eh
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	-2296.51237407	Eh
Nuclear Repulsion	3074.73034217	Eh
Electronic Energy	-5371.24271624	Eh
One Electron Energy	-9275.59955741	Eh
Two Electron Energy	3904.35684118	Eh
Potential Energy	-4586.17367904	Eh
Kinetic Energy	2289.66130497	Eh
Virial Ratio	2.00299218
Dispersion correction	-0.022770242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.22438	-30.58610	-0.36172
y	1.98488	-1.85211	0.13277
z	4.52255	-4.51427	0.00828
μ [Debye]			0.97963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51237407	Eh
Final Single Point Energy	-2296.53514431
CPCM Dielectric	-0.04354204	Eh
Nuclear Repulsion	3074.73034217	Eh
Dispersion correction	-0.022770242	Eh

Report data

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