fenoxasulfone_CONF89_gas

Title:	fenoxasulfone_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367816
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_CONF89_gas
Cl	-0.423951	1.434671	2.071074
Cl	-1.869967	-3.926164	-0.684580
S	2.644760	-0.354070	0.052324
O	0.404549	2.192827	-1.708850
O	2.526863	-1.423111	-0.918360
O	3.936984	0.090589	0.548002
O	-3.670731	-1.770432	-0.166199
N	0.854887	0.982406	-1.358887
C	1.307823	3.239134	-1.226554
C	2.231639	2.496484	-0.246264
C	1.847926	1.096069	-0.578382
C	0.460484	4.313136	-0.574953
C	2.074416	3.759516	-2.430538
C	1.633069	-0.803412	1.491436
C	0.209567	-1.030768	1.120673
C	-0.782950	-0.078169	1.301493
C	-0.162503	-2.221254	0.498734
C	-1.455132	-2.445260	0.081788
C	-2.088148	-0.281244	0.886241
C	-2.443629	-1.469902	0.260459
C	-4.660709	-0.759250	-0.254455
C	-4.413455	0.202258	-1.400674
H	3.288819	2.692815	-0.426279
H	2.027063	2.729800	0.801890
H	-0.236255	4.752415	-1.289276
H	-0.112166	3.908889	0.259364
H	1.096468	5.113467	-0.195632
H	2.657894	2.967028	-2.901287
H	1.398322	4.173047	-3.178911
H	2.764321	4.547551	-2.126227
H	1.768773	-0.023217	2.238954
H	2.110368	-1.712582	1.865893
H	0.583117	-2.984166	0.322651
H	-2.814338	0.500084	1.056054
H	-4.764569	-0.228922	0.698482
H	-5.591962	-1.301773	-0.412353
H	-4.362526	-0.332103	-2.348511
H	-3.488555	0.766938	-1.285168
H	-5.234056	0.917680	-1.461113

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	1.734883
Cl2	C18	1.718280
S3	O5	1.448784
S3	C11	1.770773
S3	O6	1.453706
S3	C14	1.815618
O4	N8	1.338057
O4	C9	1.463992
O7	C20	1.333467
O7	C21	1.417863
N8	C11	1.268162
C9	C10	1.538159
C9	C12	1.515271
C9	C13	1.519223
C10	H24	1.093121
C10	H23	1.090221
C10	C11	1.489530
C12	H27	1.090362
C12	H26	1.089692
C12	H25	1.090261
C13	H28	1.090912
C13	H29	1.090034
C13	H30	1.090676
C14	H32	1.092988
C14	H31	1.088992
C14	C15	1.488460
C15	C17	1.393736
C15	C16	1.387527
C16	C19	1.384636
C17	C18	1.376558
C17	H33	1.081198
C18	C20	1.400133
C19	H34	1.080121
C19	C20	1.389560
C21	H36	1.089264
C21	C22	1.516394
C21	H35	1.095502
C22	H38	1.089791
C22	H39	1.090352
C22	H37	1.089280

Total SCF energy

	Value	Units
Total Energy	-2218.01281306	Eh
Nuclear Repulsion	2459.97738045	Eh
Electronic Energy	-4677.99019351	Eh
One Electron Energy	-7941.30886231	Eh
Two Electron Energy	3263.31866881	Eh
Potential Energy	-4430.11372886	Eh
Kinetic Energy	2212.10091580	Eh
Virial Ratio	2.00267253
Dispersion correction	-0.023974472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.67409	3.33322	-1.34086
y	28.25056	-26.26209	1.98847
z	-8.84273	9.54935	0.70663
μ [Debye]			6.35512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.01281306	Eh
Final Single Point Energy	-2218.03678753
Nuclear Repulsion	2459.97738045	Eh
Dispersion correction	-0.023974472	Eh

Report data

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