fenoxasulfone_CONF25_gas

Title:	fenoxasulfone_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367840
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_CONF25_gas
Cl	0.488664	-3.441276	-0.758445
Cl	-3.105488	1.146418	1.351986
S	2.542513	-0.326262	-0.264787
O	1.732567	3.170518	1.111201
O	2.011985	-0.597681	-1.588207
O	3.937238	-0.579039	0.043756
O	-3.952693	-1.001461	-0.329069
N	1.882711	1.836298	1.146839
C	2.005277	3.687330	-0.230194
C	2.385352	2.434632	-1.043429
C	2.230252	1.398713	0.012625
C	3.150399	4.675268	-0.113225
C	0.729060	4.337124	-0.733130
C	1.530755	-1.144953	0.998223
C	0.084487	-1.157944	0.643484
C	-0.477023	-2.142628	-0.159928
C	-0.762937	-0.152435	1.104068
C	-2.100018	-0.124071	0.772490
C	-1.822700	-2.136039	-0.492959
C	-2.655808	-1.119676	-0.039338
C	-4.614501	-2.001312	-1.084775
C	-4.972763	-3.221305	-0.258823
H	1.720189	2.246900	-1.887924
H	3.406170	2.467157	-1.430956
H	3.391631	5.088923	-1.093046
H	2.890515	5.504018	0.545546
H	4.046995	4.195278	0.280072
H	-0.090089	3.618331	-0.775813
H	0.424671	5.161208	-0.087722
H	0.880249	4.735432	-1.737121
H	1.728517	-0.626203	1.936404
H	1.960979	-2.145351	1.069897
H	-0.361856	0.629889	1.734621
H	-2.201863	-2.932604	-1.116343
H	-4.028565	-2.274525	-1.968604
H	-5.520914	-1.517112	-1.446752
H	-5.534523	-3.926011	-0.872312
H	-5.597027	-2.943626	0.589636
H	-4.095740	-3.742293	0.124503

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	1.725474
Cl2	C18	1.720735
S3	O6	1.450639
S3	C11	1.774825
S3	O5	1.451402
S3	C14	1.813589
O4	C9	1.463149
O4	N8	1.343114
O7	C20	1.334103
O7	C21	1.417316
N8	C11	1.264400
C9	C10	1.541123
C9	C12	1.516907
C9	C13	1.517863
C10	H24	1.092385
C10	C11	1.487425
C10	H23	1.091264
C12	H27	1.090393
C12	H26	1.090113
C12	H25	1.090574
C13	H30	1.090644
C13	H28	1.090638
C13	H29	1.090100
C14	H31	1.090135
C14	H32	1.091341
C14	C15	1.489194
C15	C17	1.393310
C15	C16	1.389376
C16	C19	1.386290
C17	H33	1.081894
C17	C18	1.377873
C18	C20	1.399713
C19	H34	1.080226
C19	C20	1.390264
C21	H36	1.089524
C21	H35	1.095043
C21	C22	1.516223
C22	H39	1.089742
C22	H38	1.089355
C22	H37	1.090208

Total SCF energy

	Value	Units
Total Energy	-2218.01485150	Eh
Nuclear Repulsion	2397.70737353	Eh
Electronic Energy	-4615.72222503	Eh
One Electron Energy	-7816.89947080	Eh
Two Electron Energy	3201.17724577	Eh
Potential Energy	-4430.11499885	Eh
Kinetic Energy	2212.10014735	Eh
Virial Ratio	2.00267380
Dispersion correction	-0.021772079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.19719	1.92308	-1.27411
y	15.69131	-15.16493	0.52637
z	-6.64967	6.15417	-0.49550
μ [Debye]			3.72348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.0148515	Eh
Final Single Point Energy	-2218.03662358
Nuclear Repulsion	2397.70737353	Eh
Dispersion correction	-0.021772079	Eh

Report data

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