fenoxasulfone_CONF142_water

Title:	fenoxasulfone_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367764
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_CONF142_water
Cl	-0.552535	1.866769	1.553541
Cl	-1.763293	-4.026287	0.057194
S	2.726690	-0.239641	0.474417
O	2.004382	3.336632	-0.612253
O	2.575923	-1.339919	-0.472696
O	4.026537	0.011805	1.084899
O	-3.589141	-1.846166	-0.138727
N	2.501421	2.346126	0.137249
C	1.430244	2.805939	-1.865076
C	1.403520	1.285730	-1.626797
C	2.204703	1.222612	-0.377300
C	2.380147	3.191556	-2.981937
C	0.057829	3.418152	-2.034292
C	1.521270	-0.442038	1.805439
C	0.155372	-0.741256	1.288480
C	-0.842356	0.212774	1.129472
C	-0.161243	-2.053702	0.939263
C	-1.407676	-2.388776	0.462406
C	-2.102526	-0.105184	0.644857
C	-2.406537	-1.418494	0.304959
C	-4.638711	-0.918732	-0.425423
C	-4.443194	-0.220261	-1.751755
H	0.395533	0.888806	-1.479947
H	1.861204	0.729922	-2.445364
H	2.479681	4.275056	-3.056264
H	3.370857	2.760430	-2.829365
H	1.998060	2.823456	-3.934273
H	0.117200	4.504435	-2.111110
H	-0.398813	3.043900	-2.950321
H	-0.598837	3.162268	-1.202670
H	1.577603	0.457940	2.417681
H	1.912229	-1.273792	2.397369
H	0.583910	-2.827860	1.066061
H	-2.837666	0.680924	0.544778
H	-4.758698	-0.206519	0.394951
H	-5.539449	-1.529837	-0.450573
H	-4.360780	-0.942157	-2.564360
H	-3.560815	0.419599	-1.766792
H	-5.310768	0.408955	-1.951635

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	1.731915
Cl2	C18	1.723979
S3	O6	1.457915
S3	O5	1.459577
S3	C14	1.807103
S3	C11	1.770897
O4	C9	1.476765
O4	N8	1.337873
O7	C20	1.333534
O7	C21	1.429659
N8	C11	1.270860
C9	C10	1.539002
C9	C12	1.516046
C9	C13	1.512270
C10	H23	1.093230
C10	C11	1.485638
C10	H24	1.090160
C12	H25	1.090598
C12	H27	1.090152
C12	H26	1.091171
C13	H28	1.090613
C13	H30	1.090083
C13	H29	1.089814
C14	H31	1.089942
C14	C15	1.490790
C14	H32	1.093181
C15	C17	1.394529
C15	C16	1.389575
C16	C19	1.387075
C17	C18	1.375959
C17	H33	1.081966
C18	C20	1.401414
C19	H34	1.080931
C19	C20	1.390229
C21	H35	1.093004
C21	C22	1.511703
C21	H36	1.088766
C22	H37	1.090070
C22	H38	1.090064
C22	H39	1.090206

Solvation input


CPCM Dielectric	-0.04342225Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2218.03618163	Eh
Nuclear Repulsion	2443.75075756	Eh
Electronic Energy	-4661.78693919	Eh
One Electron Energy	-7908.45003995	Eh
Two Electron Energy	3246.66310076	Eh
Potential Energy	-4430.05913072	Eh
Kinetic Energy	2212.02294910	Eh
Virial Ratio	2.00271843
Dispersion correction	-0.023957943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.05896	6.43136	-3.62760
y	18.67912	-17.55438	1.12474
z	-20.79579	19.57498	-1.22080
μ [Debye]			10.14010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.03618163	Eh
Final Single Point Energy	-2218.06013957
CPCM Dielectric	-0.04342225	Eh
Nuclear Repulsion	2443.75075756	Eh
Dispersion correction	-0.023957943	Eh

Report data

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