diclosulam_CONF7_gas

Title:	diclosulam_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430477
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H10Cl2FN5O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
diclosulam_CONF7_gas
Cl	-0.798238	1.679594	1.076629
Cl	-4.957475	-0.992529	-1.051705
S	-1.068260	-1.461652	-0.362299
F	5.147307	1.805193	-2.472381
O	4.024175	-0.544394	1.221555
O	-1.236210	-1.693087	1.046724
O	-1.178466	-2.494622	-1.362453
N	2.479342	-0.200850	-0.373610
N	-2.094793	-0.227312	-0.817688
N	1.482597	-0.849064	0.249626
N	0.792543	-0.047072	-1.755973
N	4.600894	0.649694	-0.646710
C	0.522266	-0.712887	-0.624333
C	2.050861	0.288362	-1.591444
C	3.752225	-0.013986	0.067258
C	-2.953524	0.392681	0.097021
C	2.971411	1.009613	-2.373300
C	-2.477072	1.316406	1.026826
C	-4.327786	0.148585	0.076088
C	4.208097	1.139711	-1.824496
C	5.363147	-0.403013	1.730513
C	-3.330146	1.959820	1.906532
C	-5.196686	0.805608	0.929306
C	-4.689570	1.705656	1.850217
C	5.432657	-1.157910	3.033668
H	-2.452636	-0.358851	-1.754985
H	2.697252	1.419926	-3.331841
H	6.069848	-0.797404	0.998052
H	5.584811	0.657380	1.865047
H	-2.929078	2.663748	2.621419
H	-6.256213	0.599491	0.879998
H	-5.359543	2.214779	2.529025
H	4.730613	-0.761256	3.765687
H	5.223479	-2.217504	2.894364
H	6.436968	-1.065334	3.445945

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	C18	1.718392
Cl2	C19	1.723533
S3	C13	1.777381
S3	O6	1.437747
S3	N9	1.668755
S3	O7	1.442040
F4	C20	1.320885
O5	C21	1.439400
O5	C15	1.299112
N8	C14	1.380596
N8	C15	1.359968
N8	N10	1.342425
N9	C16	1.399465
N9	H26	1.011869
N10	C13	1.305597
N11	C14	1.312612
N11	C13	1.340510
N12	C15	1.292463
N12	C20	1.334761
C14	C17	1.406739
C16	C18	1.394565
C16	C19	1.395929
C17	C20	1.359229
C17	H27	1.078110
C18	C22	1.384052
C19	C23	1.383708
C21	H28	1.091545
C21	C25	1.507619
C21	H29	1.091635
C22	C24	1.384126
C22	H30	1.080478
C23	C24	1.383955
C23	H31	1.080515
C24	H32	1.081134
C25	H34	1.088991
C25	H35	1.089579
C25	H33	1.089060

Total SCF energy

	Value	Units
Total Energy	-2419.37734239	Eh
Nuclear Repulsion	2762.40772528	Eh
Electronic Energy	-5181.78506767	Eh
One Electron Energy	-8820.05266844	Eh
Two Electron Energy	3638.26760077	Eh
Potential Energy	-4832.38389635	Eh
Kinetic Energy	2413.00655396	Eh
Virial Ratio	2.00264019
Dispersion correction	-0.018173907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.70743	-14.93508	0.77235
y	-0.51442	1.96435	1.44993
z	15.66364	-14.95912	0.70452
μ [Debye]			4.54347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2419.37734239	Eh
Final Single Point Energy	-2419.3955163
Nuclear Repulsion	2762.40772528	Eh
Dispersion correction	-0.018173907	Eh

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