cloransulam-methyl_CONF136_gas

Title:	cloransulam-methyl_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430683
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13ClFN5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
cloransulam-methyl_CONF136_gas
Cl	4.280238	1.718844	0.071044
S	1.422219	0.858717	2.154158
F	-5.068817	-1.739753	-0.111437
O	-2.317034	1.501238	-1.647599
O	1.477424	0.471104	3.537020
O	1.704360	2.184650	1.678178
O	-0.299644	-2.494589	-0.710790
O	1.277949	-2.761644	0.843777
N	-1.784451	0.407946	0.234851
N	2.406669	-0.222178	1.336804
N	-0.625797	1.047066	0.435589
N	-0.970714	-0.515563	2.042088
N	-3.722648	-0.138709	-0.879044
C	-0.198476	0.452082	1.520912
C	-1.992521	-0.537892	1.216116
C	2.380097	-0.201200	-0.071393
C	1.557965	-1.069680	-0.807771
C	-2.653752	0.582608	-0.795250
C	3.156221	0.728847	-0.761336
C	-3.168507	-1.308184	1.145662
C	1.483185	-0.960685	-2.190243
C	3.074229	0.831205	-2.142857
C	-3.956611	-1.049515	0.068395
C	2.231553	-0.003381	-2.852647
C	0.849380	-2.183320	-0.120280
C	-3.192129	1.753455	-2.759988
C	-2.563235	2.847778	-3.584596
C	-0.993857	-3.624012	-0.185982
H	2.359191	-1.150118	1.747371
H	-3.404698	-2.048339	1.893490
H	0.848870	-1.631861	-2.751631
H	3.683128	1.562510	-2.655558
H	2.175070	0.080618	-3.929172
H	-3.316093	0.834131	-3.335297
H	-4.174978	2.044295	-2.384216
H	-2.446172	3.765562	-3.010224
H	-1.585954	2.551276	-3.962869
H	-3.203975	3.064943	-4.438589
H	-1.213148	-3.499223	0.873572
H	-0.416664	-4.539197	-0.319698
H	-1.921019	-3.691534	-0.747828

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	C19	1.713582
S2	O5	1.437219
S2	C14	1.786898
S2	O6	1.436753
S2	N10	1.674976
F3	C23	1.321276
O4	C18	1.297597
O4	C26	1.437642
O7	C25	1.328852
O7	C28	1.425816
O8	C25	1.203136
N9	N11	1.338376
N9	C18	1.359154
N9	C15	1.378689
N10	C16	1.408604
N10	H29	1.015821
N11	C14	1.309403
N12	C15	1.314084
N12	C14	1.343247
N13	C23	1.334896
N13	C18	1.292230
C15	C20	1.407571
C16	C17	1.404426
C16	C19	1.394051
C17	C25	1.488264
C17	C21	1.388777
C19	C22	1.387732
C20	H30	1.078361
C20	C23	1.359604
C21	C24	1.383931
C21	H31	1.080736
C22	C24	1.382186
C22	H32	1.080938
C24	H33	1.081273
C26	H35	1.091689
C26	C27	1.507657
C26	H34	1.091560
C27	H36	1.089006
C27	H37	1.089074
C27	H38	1.089501
C28	H39	1.089181
C28	H41	1.086213
C28	H40	1.090227

Total SCF energy

	Value	Units
Total Energy	-2187.66920591	Eh
Nuclear Repulsion	3278.29764943	Eh
Electronic Energy	-5465.96685533	Eh
One Electron Energy	-9525.21024563	Eh
Two Electron Energy	4059.24339030	Eh
Potential Energy	-4368.74733586	Eh
Kinetic Energy	2181.07812995	Eh
Virial Ratio	2.00302193
Dispersion correction	-0.026401202	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.02119	11.16665	-1.85454
y	-3.18643	2.40420	-0.78223
z	-21.62346	18.49828	-3.12518
μ [Debye]			9.44851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66920591	Eh
Final Single Point Energy	-2187.69560711
Nuclear Repulsion	3278.29764943	Eh
Dispersion correction	-0.026401202	Eh

Report data

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