cloransulam-methyl_CONF259_gas

Title:	cloransulam-methyl_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430643
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_CONF259_gas
Cl	0.057987	-0.738890	-2.295478
S	0.770091	-0.810269	1.614726
F	-3.890042	3.836864	-1.626648
O	-4.405026	-0.280334	0.161667
O	0.179577	-1.916709	2.318815
O	1.731784	0.094521	2.188475
O	3.883514	-1.779855	1.417134
O	5.061428	0.115417	1.431412
N	-2.388060	0.704134	0.238992
N	1.436339	-1.440797	0.230210
N	-1.766177	-0.300679	0.871435
N	-0.328059	1.403811	0.456228
N	-4.150880	1.807240	-0.747054
C	-0.555200	0.185499	0.966897
C	-1.509218	1.737901	-0.012230
C	2.197376	-0.644156	-0.638429
C	3.488355	-0.219259	-0.304624
C	-3.693769	0.765153	-0.136016
C	1.662967	-0.248535	-1.866990
C	-2.002835	2.877226	-0.674053
C	4.182085	0.609154	-1.179411
C	2.379639	0.530026	-2.756188
C	-3.321610	2.822390	-1.000227
C	3.643263	0.968207	-2.400865
C	4.214187	-0.587384	0.953608
C	-5.792955	-0.281671	-0.217723
C	-6.378678	-1.596791	0.228809
C	4.453618	-2.159258	2.662498
H	0.857668	-2.156094	-0.191736
H	-1.365804	3.718364	-0.895696
H	5.164659	0.958962	-0.895823
H	1.941313	0.805772	-3.705025
H	4.205441	1.593876	-3.080032
H	-6.294758	0.565514	0.253708
H	-5.869373	-0.150724	-1.298868
H	-6.308849	-1.720628	1.308571
H	-7.432502	-1.629679	-0.046112
H	-5.880731	-2.439908	-0.248098
H	4.182448	-1.454695	3.448640
H	5.540130	-2.227067	2.605417
H	4.038149	-3.136165	2.892881

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	1.732054
S2	O5	1.438283
S2	N10	1.660824
S2	O6	1.439683
S2	C14	1.779784
F3	C23	1.320862
O4	C26	1.438849
O4	C18	1.299055
O7	C25	1.321434
O7	C28	1.421231
O8	C25	1.200018
N9	C15	1.379909
N9	C18	1.359864
N9	N11	1.340288
N10	C16	1.402978
N10	H29	1.012200
N11	C14	1.308414
N12	C15	1.313851
N12	C14	1.340395
N13	C23	1.335034
N13	C18	1.291613
C15	C20	1.407028
C16	C19	1.396951
C16	C17	1.399496
C17	C21	1.390245
C17	C25	1.498498
C19	C22	1.382190
C20	C23	1.359619
C20	H30	1.078168
C21	H31	1.080851
C21	C24	1.382461
C22	C24	1.383836
C22	H32	1.080952
C24	H33	1.081098
C26	H34	1.091685
C26	H35	1.091724
C26	C27	1.507316
C27	H36	1.089081
C27	H37	1.089591
C27	H38	1.089145
C28	H40	1.090121
C28	H39	1.089936
C28	H41	1.086296

Total SCF energy

	Value	Units
Total Energy	-2187.67129681	Eh
Nuclear Repulsion	3164.91928332	Eh
Electronic Energy	-5352.59058013	Eh
One Electron Energy	-9299.01025570	Eh
Two Electron Energy	3946.41967558	Eh
Potential Energy	-4368.74224118	Eh
Kinetic Energy	2181.07094437	Eh
Virial Ratio	2.00302620
Dispersion correction	-0.023252266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83444	1.10087	-1.73357
y	-10.35386	10.08481	-0.26905
z	4.84265	-6.58238	-1.73973
μ [Debye]			6.27999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67129681	Eh
Final Single Point Energy	-2187.69454907
Nuclear Repulsion	3164.91928332	Eh
Dispersion correction	-0.023252266	Eh

Report data

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