fenoxasulfone_CONF83_gas

Title:	fenoxasulfone_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367819
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_CONF83_gas
Cl	0.759035	-3.408373	0.765179
Cl	-3.336318	0.961132	-0.826957
S	2.603289	-0.253436	-0.116022
O	1.504690	3.217991	-1.355842
O	3.929726	-0.507173	-0.649092
O	2.307337	-0.492946	1.283633
O	-3.812831	-1.194459	0.985635
N	1.597987	1.875152	-1.379119
C	2.352386	3.766176	-0.299941
C	2.731584	2.533472	0.540221
C	2.261942	1.465299	-0.383876
C	1.534105	4.787112	0.464022
C	3.566988	4.384457	-0.969922
C	1.402331	-1.107930	-1.172053
C	0.037963	-1.167528	-0.577233
C	-0.346967	-2.164124	0.311357
C	-0.916596	-0.208595	-0.910042
C	-2.189749	-0.242534	-0.384661
C	-1.625104	-2.215576	0.846042
C	-2.567628	-1.250533	0.510269
C	-4.313674	-2.223884	1.821227
C	-4.709040	-3.467776	1.049494
H	3.801457	2.472546	0.745881
H	2.207096	2.472975	1.497235
H	0.647964	4.332890	0.906617
H	2.130677	5.218408	1.268065
H	1.212342	5.601250	-0.185573
H	3.272714	5.179375	-1.655131
H	4.234333	4.813357	-0.221782
H	4.131202	3.641014	-1.534075
H	1.845565	-2.095232	-1.315097
H	1.415260	-0.593500	-2.133314
H	-0.652522	0.583664	-1.597623
H	-1.865130	-3.016673	1.529806
H	-5.190497	-1.787263	2.298464
H	-3.603093	-2.458122	2.620961
H	-5.446793	-3.229558	0.284301
H	-5.154059	-4.193931	1.730307
H	-3.860766	-3.948186	0.562681

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	1.725500
Cl2	C18	1.720191
S3	O5	1.451889
S3	C11	1.772657
S3	O6	1.450513
S3	C14	1.813191
O4	C9	1.460829
O4	N8	1.346277
O7	C20	1.334034
O7	C21	1.417312
N8	C11	1.264644
C9	C10	1.539228
C9	C12	1.515102
C9	C13	1.518685
C10	H24	1.092988
C10	H23	1.091163
C10	C11	1.488460
C12	H27	1.090104
C12	H26	1.090137
C12	H25	1.089704
C13	H30	1.090557
C13	H28	1.089956
C13	H29	1.090421
C14	H32	1.090334
C14	H31	1.091642
C14	C15	1.489585
C15	C16	1.389592
C15	C17	1.393376
C16	C19	1.386423
C17	C18	1.377714
C17	H33	1.081747
C18	C20	1.399912
C19	H34	1.080232
C19	C20	1.390109
C21	C22	1.516296
C21	H36	1.095156
C21	H35	1.089592
C22	H38	1.090344
C22	H37	1.089288
C22	H39	1.089656

Total SCF energy

	Value	Units
Total Energy	-2218.01524052	Eh
Nuclear Repulsion	2382.78815036	Eh
Electronic Energy	-4600.80339087	Eh
One Electron Energy	-7787.16067997	Eh
Two Electron Energy	3186.35728909	Eh
Potential Energy	-4430.11406465	Eh
Kinetic Energy	2212.09882413	Eh
Virial Ratio	2.00267457
Dispersion correction	-0.021386170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06758	-1.96214	-0.89455
y	15.66932	-15.15695	0.51237
z	4.80570	-4.28716	0.51853
μ [Debye]			2.93313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01524052	Eh
Final Single Point Energy	-2218.03662669
Nuclear Repulsion	2382.78815036	Eh
Dispersion correction	-0.021386170	Eh

Report data

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