fenoxasulfone_CONF103_gas

Title:	fenoxasulfone_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367858
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_CONF103_gas
Cl	0.867879	-3.392551	1.052143
Cl	-3.107059	0.763446	-1.256276
S	2.744531	-0.304081	-0.004199
O	1.539331	2.987549	-1.581051
O	4.109293	-0.523345	-0.446851
O	2.381787	-0.461749	1.392080
O	-3.706775	-1.208786	0.723472
N	1.760428	1.663119	-1.510018
C	2.169940	3.667771	-0.451947
C	2.547285	2.519740	0.501190
C	2.312959	1.367681	-0.411581
C	1.151773	4.625957	0.131622
C	3.399404	4.383399	-0.984524
C	1.646079	-1.292899	-1.055274
C	0.240295	-1.310676	-0.562994
C	-0.203988	-2.210332	0.397671
C	-0.689538	-0.399778	-1.061954
C	-1.992925	-0.381151	-0.618847
C	-1.515718	-2.211826	0.848452
C	-2.429712	-1.291387	0.349788
C	-4.219973	-2.140998	1.657910
C	-5.682578	-1.830415	1.868362
H	3.579474	2.579260	0.849442
H	1.906465	2.448161	1.383207
H	0.846802	5.371563	-0.602540
H	0.261783	4.097200	0.471513
H	1.579480	5.153075	0.984744
H	3.126759	5.114001	-1.745903
H	3.909412	4.910846	-0.177665
H	4.107701	3.681209	-1.425755
H	2.109883	-2.280967	-1.055829
H	1.730855	-0.881522	-2.061199
H	-0.381329	0.312754	-1.814605
H	-1.806751	-2.937065	1.594228
H	-3.673863	-2.069564	2.605609
H	-4.095682	-3.162104	1.279397
H	-5.820223	-0.828826	2.273997
H	-6.110992	-2.542458	2.573637
H	-6.239592	-1.903189	0.934790

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	1.724782
Cl2	C18	1.719800
S3	O5	1.451411
S3	O6	1.451219
S3	C11	1.773979
S3	C14	1.813592
O4	C9	1.461248
O4	N8	1.344635
O7	C20	1.333174
O7	C21	1.416180
N8	C11	1.264570
C9	C10	1.539102
C9	C12	1.515037
C9	C13	1.518994
C10	H23	1.090979
C10	H24	1.092579
C10	C11	1.488388
C12	H27	1.090231
C12	H25	1.089922
C12	H26	1.089583
C13	H30	1.090615
C13	H28	1.089868
C13	H29	1.090564
C14	H32	1.090093
C14	H31	1.091509
C14	C15	1.489592
C15	C17	1.394018
C15	C16	1.389117
C16	C19	1.387026
C17	H33	1.081285
C17	C18	1.376775
C18	C20	1.399131
C19	H34	1.080210
C19	C20	1.389697
C21	H35	1.096117
C21	C22	1.509955
C21	H36	1.096074
C22	H38	1.089934
C22	H39	1.089549
C22	H37	1.089342

Total SCF energy

	Value	Units
Total Energy	-2218.01734661	Eh
Nuclear Repulsion	2384.80620868	Eh
Electronic Energy	-4602.82355529	Eh
One Electron Energy	-7791.15698132	Eh
Two Electron Energy	3188.33342603	Eh
Potential Energy	-4430.12801758	Eh
Kinetic Energy	2212.11067097	Eh
Virial Ratio	2.00267015
Dispersion correction	-0.021135044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77605	2.65729	-1.11877
y	19.84879	-19.18618	0.66262
z	6.45670	-5.91626	0.54044
μ [Debye]			3.57913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01734661	Eh
Final Single Point Energy	-2218.03848165
Nuclear Repulsion	2384.80620868	Eh
Dispersion correction	-0.021135044	Eh

Report data

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