fomesafen_CONF26_octanol

Title:	fomesafen_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363504
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_CONF26_octanol
Cl	-1.019595	1.361715	-0.394097
S	3.297008	2.352844	0.260140
F	-6.539174	0.665916	-0.375263
F	-5.733231	-0.067483	-2.227321
F	-6.614190	-1.437978	-0.824359
O	-0.873529	-0.813436	1.649892
O	4.563222	-0.782430	2.104554
O	4.289731	3.387687	0.054534
O	2.746417	1.625961	-0.864278
O	4.754088	-0.792509	-0.875395
O	3.897967	-2.366620	-2.037392
N	4.040290	1.250369	1.298212
N	3.845671	-1.541412	-1.158014
C	2.615746	-0.676412	0.777575
C	0.259271	-1.069128	0.949860
C	2.624870	-1.423484	-0.396349
C	1.430690	-0.528652	1.466778
C	3.844234	-0.101724	1.415885
C	-2.060164	-0.726678	0.984908
C	0.273521	-1.829316	-0.210489
C	1.468028	-2.009151	-0.881122
C	-4.520588	-0.517670	-0.266204
C	-2.271583	0.250899	0.014279
C	-3.085971	-1.587846	1.329611
C	-3.497030	0.353175	-0.613914
C	-4.321704	-1.479668	0.713270
C	1.977367	3.023706	1.229963
C	-5.853248	-0.346541	-0.924478
H	1.395134	0.032788	2.392614
H	-0.630996	-2.271656	-0.606828
H	1.480549	-2.588286	-1.793395
H	4.848740	1.623081	1.791423
H	-2.915679	-2.339619	2.089133
H	-3.641377	1.119519	-1.364001
H	-5.110884	-2.159504	1.002869
H	1.273802	2.242999	1.505775
H	2.390476	3.488105	2.123121
H	1.473619	3.777238	0.623614

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	1.722834
S2	C27	1.769764
S2	O8	1.448680
S2	O9	1.447697
S2	N12	1.686865
F3	C28	1.340597
F4	C28	1.337788
F5	C28	1.334276
O6	C19	1.363024
O6	C15	1.355972
O7	C18	1.206055
O10	N13	1.210764
O11	N13	1.207066
N12	C18	1.371291
N12	H32	1.017724
N13	C16	1.443744
C14	C18	1.498963
C14	C16	1.391509
C14	C17	1.378837
C15	C20	1.387263
C15	C17	1.389799
C16	C21	1.384303
C17	H29	1.083352
C19	C23	1.393727
C19	C24	1.383008
C20	H30	1.082081
C20	C21	1.381643
C21	H31	1.080646
C22	C28	1.496193
C22	C25	1.388144
C22	C26	1.387215
C23	C25	1.380872
C24	H33	1.082144
C24	C26	1.385141
C25	H34	1.082012
C26	H35	1.081133
C27	H37	1.088144
C27	H38	1.090519
C27	H36	1.086545

Solvation input


CPCM Dielectric	-0.04820358Eh
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	-2296.51144101	Eh
Nuclear Repulsion	3116.80665271	Eh
Electronic Energy	-5413.31809372	Eh
One Electron Energy	-9358.51224764	Eh
Two Electron Energy	3945.19415392	Eh
Potential Energy	-4586.20340109	Eh
Kinetic Energy	2289.69196008	Eh
Virial Ratio	2.00297834
Dispersion correction	-0.024031732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.65160	-23.12846	-3.47686
y	1.54731	-1.19726	0.35005
z	10.90075	-8.53577	2.36498
μ [Debye]			10.72513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51144101	Eh
Final Single Point Energy	-2296.53547274
CPCM Dielectric	-0.04820358	Eh
Nuclear Repulsion	3116.80665271	Eh
Dispersion correction	-0.024031732	Eh

Report data

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