cloransulam-methyl_CONF142_gas

Title:	cloransulam-methyl_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430681
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_CONF142_gas
Cl	4.190647	1.876691	0.251693
S	1.415386	0.620773	2.249697
F	-4.978904	-1.887695	-0.376460
O	-2.414476	1.699125	-1.371584
O	1.481886	0.057441	3.570587
O	1.646048	2.008342	1.958567
O	-0.146646	-2.484919	-0.981699
O	1.445643	-2.819182	0.544458
N	-1.787869	0.327744	0.289979
N	2.443424	-0.303435	1.303206
N	-0.661451	0.985693	0.590775
N	-0.898957	-0.845302	1.906665
N	-3.724272	-0.113752	-0.872511
C	-0.187267	0.238865	1.555885
C	-1.930613	-0.782230	1.095167
C	2.399439	-0.121425	-0.092920
C	1.620520	-0.949114	-0.918329
C	-2.687501	0.633536	-0.682294
C	3.116160	0.920968	-0.678982
C	-3.067914	-1.589394	0.904698
C	1.530327	-0.695461	-2.280840
C	3.017544	1.168159	-2.040881
C	-3.894574	-1.185945	-0.096247
C	2.218005	0.369096	-2.836148
C	0.980647	-2.168673	-0.354695
C	-3.329783	2.086671	-2.411092
C	-2.784831	3.341825	-3.043362
C	-0.772973	-3.699871	-0.576989
H	2.439872	-1.275463	1.598892
H	-3.251359	-2.458290	1.516368
H	0.931852	-1.337279	-2.911382
H	3.580312	1.984259	-2.471501
H	2.149122	0.565810	-3.897015
H	-3.415859	1.273608	-3.134284
H	-4.318170	2.249125	-1.977291
H	-2.706638	4.152500	-2.320520
H	-1.801805	3.175398	-3.481335
H	-3.458087	3.663055	-3.837259
H	-0.147109	-4.562017	-0.808561
H	-1.699928	-3.759468	-1.139790
H	-0.987930	-3.699437	0.490740

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	1.712917
S2	O5	1.437538
S2	O6	1.436422
S2	C14	1.787659
S2	N10	1.675371
F3	C23	1.321644
O4	C26	1.438247
O4	C18	1.298131
O7	C25	1.328132
O7	C28	1.425547
O8	C25	1.203270
N9	N11	1.338728
N9	C18	1.359471
N9	C15	1.378675
N10	H29	1.016012
N10	C16	1.408627
N11	C14	1.309213
N12	C15	1.314086
N12	C14	1.343491
N13	C23	1.334611
N13	C18	1.292098
C15	C20	1.407567
C16	C17	1.404665
C16	C19	1.394181
C17	C25	1.488101
C17	C21	1.388852
C19	C22	1.387659
C20	H30	1.078319
C20	C23	1.359422
C21	H31	1.080595
C21	C24	1.383673
C22	H32	1.080815
C22	C24	1.382105
C24	H33	1.081148
C26	H35	1.091551
C26	C27	1.507365
C26	H34	1.091553
C27	H37	1.088971
C27	H38	1.089374
C27	H36	1.088948
C28	H41	1.089152
C28	H40	1.086067
C28	H39	1.090242

Total SCF energy

	Value	Units
Total Energy	-2187.66959350	Eh
Nuclear Repulsion	3271.57937401	Eh
Electronic Energy	-5459.24896751	Eh
One Electron Energy	-9511.80612138	Eh
Two Electron Energy	4052.55715387	Eh
Potential Energy	-4368.74830970	Eh
Kinetic Energy	2181.07871621	Eh
Virial Ratio	2.00302184
Dispersion correction	-0.026095833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.15016	11.29276	-1.85740
y	-0.77657	0.32311	-0.45346
z	-21.11824	17.94256	-3.17568
μ [Debye]			9.42197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.6695935	Eh
Final Single Point Energy	-2187.69568933
Nuclear Repulsion	3271.57937401	Eh
Dispersion correction	-0.026095833	Eh

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