fenoxasulfone_CONF143_gas

Title:	fenoxasulfone_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367847
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_gas
Cl	-0.538180	1.889155	1.588549
Cl	-1.776531	-3.872473	-0.338444
S	2.793105	-0.222936	0.578458
O	2.182603	3.375483	-0.539290
O	2.694412	-1.279336	-0.415660
O	4.009812	0.015299	1.325818
O	-3.585336	-1.662178	-0.386730
N	2.621444	2.384138	0.242570
C	1.648639	2.846717	-1.795542
C	1.560804	1.331906	-1.542937
C	2.318666	1.262165	-0.262740
C	2.653820	3.181745	-2.884534
C	0.301717	3.499655	-2.030104
C	1.476537	-0.464365	1.797502
C	0.137534	-0.710490	1.190834
C	-0.842753	0.264941	1.075288
C	-0.178790	-1.987068	0.722837
C	-1.417593	-2.281501	0.201522
C	-2.097670	-0.010783	0.548237
C	-2.406811	-1.292823	0.112751
C	-4.628667	-0.709571	-0.488329
C	-5.835711	-1.404298	-1.071040
H	0.535759	0.970751	-1.421256
H	2.022434	0.738742	-2.332854
H	2.797934	4.259010	-2.968107
H	3.623346	2.724622	-2.681637
H	2.304177	2.811796	-3.849082
H	-0.137019	3.129846	-2.957378
H	-0.386785	3.278139	-1.214683
H	0.397120	4.582439	-2.114153
H	1.502323	0.401314	2.458420
H	1.816616	-1.330898	2.370355
H	0.565496	-2.769839	0.776846
H	-2.825200	0.786211	0.496204
H	-4.319249	0.123260	-1.130770
H	-4.862687	-0.297532	0.500114
H	-6.170381	-2.219319	-0.430922
H	-5.619482	-1.809113	-2.058769
H	-6.655650	-0.693628	-1.169299

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	1.730397
Cl2	C18	1.718020
S3	C11	1.771505
S3	O5	1.453957
S3	O6	1.447646
S3	C14	1.810444
O4	N8	1.336657
O4	C9	1.463858
O7	C21	1.416447
O7	C20	1.332226
N8	C11	1.267216
C9	C13	1.515106
C9	C10	1.538238
C9	C12	1.519387
C10	C11	1.489336
C10	H23	1.093598
C10	H24	1.090374
C12	H25	1.090070
C12	H27	1.090626
C12	H26	1.090921
C13	H30	1.090223
C13	H29	1.089961
C13	H28	1.090452
C14	H32	1.093020
C14	H31	1.089439
C14	C15	1.490487
C15	C17	1.395970
C15	C16	1.387724
C16	C19	1.388749
C17	C18	1.375897
C17	H33	1.081485
C18	C20	1.401398
C19	H34	1.080373
C19	C20	1.388828
C21	H35	1.096393
C21	H36	1.096157
C21	C22	1.509686
C22	H38	1.089146
C22	H37	1.089043
C22	H39	1.089498

Total SCF energy

	Value	Units
Total Energy	-2218.01503458	Eh
Nuclear Repulsion	2423.31037070	Eh
Electronic Energy	-4641.32540528	Eh
One Electron Energy	-7867.47844429	Eh
Two Electron Energy	3226.15303901	Eh
Potential Energy	-4430.11385178	Eh
Kinetic Energy	2212.09881720	Eh
Virial Ratio	2.00267448
Dispersion correction	-0.023266034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.27229	9.64292	-2.62937
y	15.72977	-15.04298	0.68679
z	-18.14215	17.22582	-0.91633
μ [Debye]			7.28966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01503458	Eh
Final Single Point Energy	-2218.03830061
Nuclear Repulsion	2423.3103707	Eh
Dispersion correction	-0.023266034	Eh

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