fenoxasulfone_CONF116_octanol

Title:	fenoxasulfone_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367804
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H17Cl2NO4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxasulfone_CONF116_octanol
Cl	-0.523011	1.655981	1.635359
Cl	-1.985001	-4.017904	-0.385694
S	2.608848	-0.363287	0.088092
O	0.823730	2.409189	-1.811484
O	2.398006	-1.393769	-0.918676
O	3.944492	-0.126156	0.623875
O	-3.737587	-1.761805	-0.301844
N	1.134732	1.159621	-1.448328
C	1.761577	3.373441	-1.209129
C	2.510143	2.530875	-0.160746
C	2.045454	1.178592	-0.566412
C	0.944709	4.503629	-0.623825
C	2.683978	3.845467	-2.315856
C	1.505278	-0.687487	1.482060
C	0.099147	-0.919054	1.047640
C	-0.880581	0.065704	1.050368
C	-0.274914	-2.182474	0.589802
C	-1.555939	-2.439342	0.157504
C	-2.174618	-0.171525	0.612889
C	-2.530099	-1.432482	0.147922
C	-4.757033	-0.764665	-0.376504
C	-5.982311	-1.402255	-0.978622
H	3.592247	2.640996	-0.235968
H	2.224774	2.764958	0.867926
H	0.374568	5.020417	-1.397073
H	0.249173	4.147798	0.136022
H	1.606590	5.233576	-0.157205
H	3.250243	3.017516	-2.745917
H	2.122268	4.330882	-3.115171
H	3.398205	4.569058	-1.921702
H	1.623970	0.140380	2.181687
H	1.932481	-1.577468	1.952363
H	0.454582	-2.981660	0.589758
H	-2.896821	0.632451	0.639711
H	-4.415376	0.070336	-0.995911
H	-4.973779	-0.378113	0.623963
H	-6.776782	-0.658550	-1.041742
H	-6.347206	-2.228882	-0.368908
H	-5.789105	-1.769623	-1.986763

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	C16	1.731777
Cl2	C18	1.723664
S3	O6	1.458506
S3	C14	1.807241
S3	C11	1.767252
S3	O5	1.455998
O4	N8	1.337918
O4	C9	1.473829
O7	C21	1.427982
O7	C20	1.329951
N8	C11	1.267892
C9	C10	1.539278
C9	C12	1.512342
C9	C13	1.516073
C10	H24	1.092884
C10	H23	1.090291
C10	C11	1.486328
C12	H27	1.090249
C12	H26	1.089841
C12	H25	1.090891
C13	H28	1.091380
C13	H29	1.090894
C13	H30	1.090441
C14	H32	1.093505
C14	H31	1.090380
C14	C15	1.489815
C15	C17	1.394908
C15	C16	1.389109
C16	C19	1.386433
C17	H33	1.082064
C17	C18	1.376186
C18	C20	1.401016
C19	H34	1.081052
C19	C20	1.390170
C21	H35	1.094359
C21	H36	1.094228
C21	C22	1.506776
C22	H39	1.090246
C22	H38	1.090051
C22	H37	1.090076

Solvation input


CPCM Dielectric	-0.03720919Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.04324633	Eh
Nuclear Repulsion	2421.28474208	Eh
Electronic Energy	-4639.32798841	Eh
One Electron Energy	-7864.55490939	Eh
Two Electron Energy	3225.22692097	Eh
Potential Energy	-4430.08938088	Eh
Kinetic Energy	2212.04613455	Eh
Virial Ratio	2.00271112
Dispersion correction	-0.022821093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.49814	3.97116	-1.52699
y	24.86961	-21.99614	2.87347
z	-7.08900	8.61590	1.52691
μ [Debye]			9.13634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04324633	Eh
Final Single Point Energy	-2218.06606743
CPCM Dielectric	-0.03720919	Eh
Nuclear Repulsion	2421.28474208	Eh
Dispersion correction	-0.022821093	Eh

Report data

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