cloransulam-methyl_CONF236_gas

Title:	cloransulam-methyl_CONF236_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430648
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_CONF236_gas
Cl	0.876389	2.353325	0.193190
S	0.614017	-1.473324	1.307270
F	-4.318389	1.742163	-3.061610
O	-4.219059	0.968500	1.393779
O	1.070023	-2.533087	0.445408
O	0.251726	-1.648431	2.686959
O	3.918981	-2.965916	-0.746342
O	4.070988	-2.040085	1.284602
N	-2.507654	0.276148	0.118701
N	1.758204	-0.274082	1.268371
N	-1.792941	-0.253945	1.122798
N	-0.734178	-0.542798	-0.862541
N	-4.275512	1.372765	-0.864406
C	-0.761791	-0.719392	0.467027
C	-1.856069	0.100704	-1.085408
C	2.371311	0.105285	0.064836
C	3.302261	-0.730610	-0.555166
C	-3.712235	0.902575	0.199607
C	2.043716	1.313925	-0.548377
C	-2.468582	0.605117	-2.246573
C	3.847707	-0.363834	-1.778835
C	2.626786	1.701787	-1.740898
C	-3.661452	1.222708	-2.039853
C	3.524558	0.850194	-2.360132
C	3.784834	-1.973284	0.124334
C	-5.488767	1.621967	1.571355
C	-5.347975	3.125346	1.631055
C	4.337715	-4.216899	-0.217481
H	1.613451	0.442260	1.968287
H	-2.008921	0.500962	-3.216163
H	4.550011	-1.022185	-2.269988
H	2.363407	2.650831	-2.186135
H	3.972424	1.136588	-3.301696
H	-6.172065	1.317551	0.777707
H	-5.853838	1.224124	2.515888
H	-6.315859	3.562208	1.877645
H	-4.640888	3.427076	2.402835
H	-5.031352	3.540975	0.676191
H	5.329791	-4.155816	0.230822
H	4.359175	-4.904038	-1.058879
H	3.633481	-4.579732	0.530864

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	1.730008
S2	O5	1.440085
S2	N10	1.657968
S2	C14	1.779682
S2	O6	1.437170
F3	C23	1.321131
O4	C18	1.298947
O4	C26	1.438996
O7	C25	1.327174
O7	C28	1.421264
O8	C25	1.196899
N9	C18	1.360137
N9	C15	1.380298
N9	N11	1.341650
N10	C16	1.402967
N10	H29	1.011920
N11	C14	1.307649
N12	C15	1.312404
N12	C14	1.341529
N13	C23	1.334639
N13	C18	1.292472
C15	C20	1.406381
C16	C19	1.394331
C16	C17	1.396349
C17	C21	1.389029
C17	C25	1.496274
C19	C22	1.382937
C20	C23	1.359077
C20	H30	1.078073
C21	C24	1.384267
C21	H31	1.080689
C22	C24	1.383711
C22	H32	1.080874
C24	H33	1.081272
C26	C27	1.511137
C26	H35	1.087979
C26	H34	1.090616
C27	H37	1.089338
C27	H36	1.090163
C27	H38	1.088468
C28	H40	1.086541
C28	H39	1.090377
C28	H41	1.089777

Total SCF energy

	Value	Units
Total Energy	-2187.66979995	Eh
Nuclear Repulsion	3162.73205480	Eh
Electronic Energy	-5350.40185476	Eh
One Electron Energy	-9294.89367924	Eh
Two Electron Energy	3944.49182448	Eh
Potential Energy	-4368.74530437	Eh
Kinetic Energy	2181.07550442	Eh
Virial Ratio	2.00302341
Dispersion correction	-0.023335635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41915	-0.62354	-1.04269
y	-1.70760	3.28093	1.57333
z	2.11377	-3.39110	-1.27732
μ [Debye]			5.79292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.66979995	Eh
Final Single Point Energy	-2187.69313559
Nuclear Repulsion	3162.7320548	Eh
Dispersion correction	-0.023335635	Eh

Report data

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