fenoxasulfone_CONF143_octanol

Title:	fenoxasulfone_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367798
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_CONF143_octanol
Cl	-0.543168	1.878356	1.541115
Cl	-1.836644	-3.926814	-0.220409
S	2.750580	-0.224566	0.556840
O	2.189634	3.381985	-0.520711
O	2.674594	-1.284294	-0.442560
O	3.987752	0.011078	1.288195
O	-3.610202	-1.691214	-0.364566
N	2.589992	2.369618	0.255287
C	1.690196	2.881567	-1.815285
C	1.616002	1.358402	-1.604876
C	2.303147	1.262994	-0.290314
C	2.717313	3.265142	-2.862800
C	0.341895	3.521782	-2.061187
C	1.459220	-0.484081	1.789584
C	0.115877	-0.733588	1.195514
C	-0.855932	0.247905	1.047384
C	-0.213754	-2.023848	0.778466
C	-1.454902	-2.315749	0.260901
C	-2.110921	-0.026925	0.524560
C	-2.431921	-1.320053	0.128030
C	-4.656207	-0.727835	-0.487157
C	-5.873524	-1.436431	-1.023083
H	0.592086	0.978638	-1.553834
H	2.136292	0.802568	-2.385797
H	2.838645	4.347891	-2.919070
H	3.690523	2.819286	-2.648979
H	2.397955	2.912654	-3.844192
H	-0.061487	3.177213	-3.013736
H	-0.371387	3.258098	-1.279625
H	0.420505	4.608977	-2.106727
H	1.493507	0.374285	2.460972
H	1.809102	-1.355314	2.350806
H	0.515002	-2.816462	0.888626
H	-2.832031	0.773690	0.437997
H	-4.346221	0.074038	-1.164479
H	-4.869340	-0.282817	0.489671
H	-6.207036	-2.225921	-0.349144
H	-5.686128	-1.870985	-2.005306
H	-6.688027	-0.719298	-1.125233

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	1.732040
Cl2	C18	1.724215
S3	C11	1.769379
S3	O5	1.458629
S3	O6	1.456366
S3	C14	1.804056
O4	N8	1.336917
O4	C9	1.475052
O7	C21	1.427324
O7	C20	1.329946
N8	C11	1.266719
C9	C13	1.512699
C9	C10	1.539418
C9	C12	1.516373
C10	C11	1.486386
C10	H23	1.093266
C10	H24	1.090638
C12	H25	1.090978
C12	H27	1.090581
C12	H26	1.091625
C13	H30	1.090984
C13	H29	1.090477
C13	H28	1.090318
C14	H32	1.093816
C14	H31	1.090289
C14	C15	1.489880
C15	C17	1.395477
C15	C16	1.389131
C16	C19	1.387038
C17	C18	1.376055
C17	H33	1.082339
C18	C20	1.401296
C19	H34	1.080961
C19	C20	1.390128
C21	H35	1.094466
C21	H36	1.094376
C21	C22	1.507045
C22	H38	1.090283
C22	H37	1.090284
C22	H39	1.090014

Solvation input


CPCM Dielectric	-0.03614709Eh
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	-2218.04282046	Eh
Nuclear Repulsion	2417.70486716	Eh
Electronic Energy	-4635.74768762	Eh
One Electron Energy	-7856.42134291	Eh
Two Electron Energy	3220.67365529	Eh
Potential Energy	-4430.08355501	Eh
Kinetic Energy	2212.04073455	Eh
Virial Ratio	2.00271337
Dispersion correction	-0.023041457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76260	8.32313	-3.43947
y	16.10705	-15.07713	1.02992
z	-18.33460	17.12479	-1.20981
μ [Debye]			9.63014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.04282046	Eh
Final Single Point Energy	-2218.06586192
CPCM Dielectric	-0.03614709	Eh
Nuclear Repulsion	2417.70486716	Eh
Dispersion correction	-0.023041457	Eh

Report data

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