fomesafen_CONF6_octanol

Title:	fomesafen_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363499
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_CONF6_octanol
Cl	-1.307145	1.540002	-0.180909
S	3.393378	2.434721	0.402490
F	-6.680833	0.348705	-0.571609
F	-5.748019	-0.357420	-2.372444
F	-6.601208	-1.760920	-0.985218
O	-0.971017	-0.773192	1.624544
O	4.416496	-0.799104	2.222757
O	2.317902	1.830955	-0.355985
O	3.147320	3.621674	1.194754
O	4.722303	-0.709529	-0.755887
O	3.863586	-2.186900	-2.035311
N	3.980605	1.274819	1.476868
N	3.801781	-1.417455	-1.108802
C	2.533731	-0.603692	0.821168
C	0.171938	-0.986742	0.928058
C	2.565079	-1.310407	-0.376771
C	1.331754	-0.461095	1.482842
C	3.751310	-0.077496	1.520966
C	-2.157583	-0.755913	0.952795
C	0.206340	-1.695342	-0.266760
C	1.412996	-1.859566	-0.916140
C	-4.593291	-0.699390	-0.357762
C	-2.452997	0.282390	0.071884
C	-3.086822	-1.752544	1.182786
C	-3.667551	0.312114	-0.584482
C	-4.311382	-1.723087	0.534178
C	4.775950	2.739460	-0.659055
C	-5.907557	-0.624619	-1.070620
H	1.277277	0.088507	2.414212
H	-0.690651	-2.115772	-0.701796
H	1.440952	-2.400734	-1.851108
H	4.736034	1.602653	2.076782
H	-2.851052	-2.550792	1.874170
H	-3.878937	1.126134	-1.265793
H	-5.023676	-2.511857	0.730880
H	5.623315	3.082578	-0.068321
H	5.032158	1.834121	-1.203663
H	4.480455	3.520680	-1.360382

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	1.720020
S2	N12	1.686563
S2	O9	1.448131
S2	C27	1.769534
S2	O8	1.447918
F3	C28	1.339525
F4	C28	1.338504
F5	C28	1.334026
O6	C19	1.363629
O6	C15	1.355375
O7	C18	1.206524
O10	N13	1.213701
O11	N13	1.205937
N12	H32	1.018845
N12	C18	1.372325
N13	C16	1.441097
C14	C17	1.379455
C14	C18	1.499699
C14	C16	1.391218
C15	C17	1.388979
C15	C20	1.389564
C16	C21	1.385565
C17	H29	1.082811
C19	C23	1.393322
C19	C24	1.381902
C20	H30	1.081948
C20	C21	1.380102
C21	H31	1.080652
C22	C28	1.497014
C22	C25	1.389797
C22	C26	1.386717
C23	C25	1.380884
C24	H33	1.082035
C24	C26	1.386040
C25	H34	1.082357
C26	H35	1.080839
C27	H36	1.088450
C27	H37	1.087143
C27	H38	1.090634

Solvation input


CPCM Dielectric	-0.04284253Eh
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	-2296.51173069	Eh
Nuclear Repulsion	3089.89542188	Eh
Electronic Energy	-5386.40715257	Eh
One Electron Energy	-9305.95032487	Eh
Two Electron Energy	3919.54317231	Eh
Potential Energy	-4586.19548490	Eh
Kinetic Energy	2289.68375421	Eh
Virial Ratio	2.00298206
Dispersion correction	-0.023023196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.26836	-29.66458	-0.39622
y	1.04197	-1.08164	-0.03967
z	4.41998	-4.41202	0.00796
μ [Debye]			1.01235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.51173069	Eh
Final Single Point Energy	-2296.53475389
CPCM Dielectric	-0.04284253	Eh
Nuclear Repulsion	3089.89542188	Eh
Dispersion correction	-0.023023196	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License