fomesafen_CONF8_octanol

Title:	fomesafen_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363497
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_CONF8_octanol
Cl	-1.637682	-2.603981	1.606777
S	2.955585	2.421466	-1.070541
F	-6.248635	0.990357	-0.661569
F	-6.275708	-0.161548	1.153019
F	-5.235847	1.718951	1.092069
O	-0.789910	-2.043972	-1.161106
O	2.049903	0.937288	2.362794
O	2.929567	1.149188	-1.763341
O	2.156526	3.530533	-1.549370
O	4.620423	0.124330	0.985769
O	5.224131	-1.796064	0.278970
N	2.468192	2.143227	0.515573
N	4.385068	-0.952450	0.475944
C	2.034667	-0.283570	0.352662
C	0.444835	-1.719941	-0.719033
C	3.025207	-1.221113	0.088637
C	0.733721	-0.539738	-0.043925
C	2.238921	0.958814	1.171349
C	-1.892355	-1.346445	-0.762702
C	1.445849	-2.644845	-0.999940
C	2.736467	-2.393679	-0.595722
C	-4.245736	-0.082597	-0.039917
C	-2.428967	-1.543523	0.506033
C	-2.524164	-0.503675	-1.658280
C	-3.604264	-0.913421	0.870482
C	-3.704658	0.127567	-1.301153
C	4.628518	2.972779	-0.897799
C	-5.504844	0.614104	0.381243
H	-0.038893	0.191297	0.161351
H	1.207256	-3.556157	-1.531678
H	3.511848	-3.113253	-0.815181
H	2.452705	2.971649	1.107674
H	-2.099555	-0.355591	-2.642866
H	-4.010541	-1.084371	1.858608
H	-4.186469	0.775160	-2.020927
H	4.995461	3.206752	-1.898112
H	4.656828	3.869773	-0.281757
H	5.235888	2.187323	-0.456098

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	1.721145
S2	O8	1.448910
S2	C27	1.769884
S2	O9	1.448379
S2	N12	1.682476
F3	C28	1.335009
F4	C28	1.338471
F5	C28	1.341014
O6	C15	1.350933
O6	C19	1.364058
O7	C18	1.206537
O10	N13	1.214401
O11	N13	1.206031
N12	H32	1.018384
N12	C18	1.373114
N13	C16	1.439239
C14	C18	1.501828
C14	C16	1.389196
C14	C17	1.383967
C15	C20	1.391541
C15	C17	1.390002
C16	C21	1.388031
C17	H29	1.083274
C19	C24	1.382571
C19	C23	1.391575
C20	C21	1.375562
C20	H30	1.081740
C21	H31	1.080354
C22	C28	1.499374
C22	C26	1.388399
C22	C25	1.389454
C23	C25	1.382452
C24	C26	1.385486
C24	H33	1.082419
C25	H34	1.081979
C26	H35	1.081477
C27	H38	1.086710
C27	H36	1.090879
C27	H37	1.088535

Solvation input


CPCM Dielectric	-0.04234281Eh
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	-2296.51269118	Eh
Nuclear Repulsion	3092.31599067	Eh
Electronic Energy	-5388.82868186	Eh
One Electron Energy	-9310.61959668	Eh
Two Electron Energy	3921.79091482	Eh
Potential Energy	-4586.16239077	Eh
Kinetic Energy	2289.64969959	Eh
Virial Ratio	2.00299740
Dispersion correction	-0.022507057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.00692	-29.94323	0.06368
y	6.07580	-5.68716	0.38864
z	-9.74849	8.46733	-1.28116
μ [Debye]			3.40683

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51269118	Eh
Final Single Point Energy	-2296.53519824
CPCM Dielectric	-0.04234281	Eh
Nuclear Repulsion	3092.31599067	Eh
Dispersion correction	-0.022507057	Eh

Report data

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