cloransulam-methyl_CONF43_gas

Title:	cloransulam-methyl_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430622
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_CONF43_gas
Cl	4.654603	0.786112	1.701362
S	1.117979	0.650651	1.937922
F	-4.221265	0.506823	-3.094727
O	-4.070874	-0.718595	1.254345
O	0.739401	0.203353	3.249615
O	1.759026	1.907985	1.663226
O	0.598390	-1.523384	-2.531872
O	0.543841	-2.130640	-0.394336
N	-2.248021	0.181082	0.303329
N	2.059443	-0.555133	1.273839
N	-1.466264	0.091149	1.388902
N	-0.330775	1.002777	-0.349077
N	-4.159296	-0.087381	-0.948942
C	-0.350876	0.593904	0.930826
C	-1.550339	0.733364	-0.752106
C	2.780462	-0.316129	0.090391
C	2.330797	-0.741905	-1.170033
C	-3.543599	-0.212984	0.181486
C	4.004881	0.348740	0.175329
C	-2.219189	0.879555	-1.981500
C	3.089318	-0.471135	-2.304482
C	4.745449	0.623344	-0.963227
C	-3.505575	0.439459	-1.985698
C	4.283871	0.216928	-2.201412
C	1.074227	-1.525757	-1.294305
C	-5.446687	-1.138589	1.216381
C	-6.397153	0.024180	1.381814
C	-0.553663	-2.318363	-2.779079
H	1.601841	-1.459538	1.320417
H	-1.727950	1.305141	-2.841811
H	2.745746	-0.799254	-3.274101
H	5.688216	1.143974	-0.870091
H	4.867072	0.427219	-3.087156
H	-5.638720	-1.680248	0.289635
H	-5.527384	-1.833744	2.049373
H	-6.350343	0.710595	0.538302
H	-7.416451	-0.357967	1.440232
H	-6.194756	0.574755	2.299703
H	-0.783696	-2.189810	-3.832904
H	-1.404347	-1.989250	-2.182420
H	-0.366835	-3.371810	-2.570081

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	1.715287
S2	O6	1.437807
S2	C14	1.781852
S2	N10	1.667716
S2	O5	1.436640
F3	C23	1.321626
O4	C26	1.438992
O4	C18	1.297955
O7	C25	1.325895
O7	C28	1.421383
O8	C25	1.207119
N9	C15	1.380478
N9	N11	1.340784
N9	C18	1.359653
N10	C16	1.406251
N10	H29	1.014651
N11	C14	1.306402
N12	C14	1.343776
N12	C15	1.312384
N13	C18	1.293339
N13	C23	1.334082
C15	C20	1.407175
C16	C17	1.404333
C16	C19	1.395875
C17	C21	1.391275
C17	C25	1.486215
C19	C22	1.385698
C20	H30	1.078227
C20	C23	1.359592
C21	C24	1.382393
C21	H31	1.079752
C22	C24	1.382509
C22	H32	1.080990
C24	H33	1.081151
C26	C27	1.510889
C26	H34	1.090472
C26	H35	1.087947
C27	H36	1.088517
C27	H38	1.089320
C27	H37	1.090146
C28	H41	1.090108
C28	H40	1.089945
C28	H39	1.086273

Total SCF energy

	Value	Units
Total Energy	-2187.67169820	Eh
Nuclear Repulsion	3201.24643401	Eh
Electronic Energy	-5388.91813220	Eh
One Electron Energy	-9371.68392032	Eh
Two Electron Energy	3982.76578812	Eh
Potential Energy	-4368.75798794	Eh
Kinetic Energy	2181.08628975	Eh
Virial Ratio	2.00301933
Dispersion correction	-0.024823897	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.46084	19.79783	-1.66301
y	-10.20306	9.06244	-1.14063
z	-9.25160	6.91201	-2.33958
μ [Debye]			7.85093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.6716982	Eh
Final Single Point Energy	-2187.69652209
Nuclear Repulsion	3201.24643401	Eh
Dispersion correction	-0.024823897	Eh

Report data

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