cloransulam-methyl_CONF2_gas

Title:	cloransulam-methyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430660
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_CONF2_gas
Cl	4.795644	2.080906	0.120657
S	1.082338	0.577718	1.508688
F	-5.270918	2.447946	-1.625835
O	-3.990440	-1.137432	0.816936
O	1.270807	-0.812843	1.838793
O	1.216435	1.639747	2.474402
O	1.152738	-2.938881	-0.519099
O	0.384617	-0.952795	-1.190225
N	-2.496731	0.474383	0.363567
N	2.071083	0.948679	0.220660
N	-1.473171	-0.099357	1.013902
N	-0.839739	1.874957	0.095669
N	-4.646476	0.672811	-0.431313
C	-0.532548	0.780023	0.801955
C	-2.103786	1.673796	-0.195422
C	3.024985	0.074518	-0.303810
C	2.705848	-1.213027	-0.750080
C	-3.762529	0.000637	0.229900
C	4.355336	0.491762	-0.402338
C	-3.062078	2.410056	-0.915386
C	3.708231	-2.058005	-1.209583
C	5.340340	-0.335441	-0.910649
C	-4.293792	1.838628	-0.977175
C	5.017504	-1.621818	-1.301915
C	1.287145	-1.659712	-0.830524
C	-5.307430	-1.707521	0.720262
C	-5.520984	-2.423343	-0.593358
C	-0.173875	-3.452506	-0.510532
H	2.313017	1.931350	0.204498
H	-2.817873	3.353925	-1.375610
H	3.454661	-3.059959	-1.525217
H	6.356796	0.026487	-0.977838
H	5.787004	-2.279841	-1.679796
H	-5.351122	-2.401506	1.557138
H	-6.056193	-0.929782	0.874130
H	-4.758133	-3.183043	-0.760133
H	-6.489069	-2.923844	-0.572155
H	-5.523448	-1.733041	-1.434660
H	-0.621996	-3.425831	-1.504373
H	-0.803541	-2.892915	0.181191
H	-0.089712	-4.483080	-0.177408

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	1.729963
S2	C14	1.774332
S2	O5	1.441579
S2	N10	1.665606
S2	O6	1.441697
F3	C23	1.321667
O4	C26	1.438336
O4	C18	1.300675
O7	C25	1.323376
O7	C28	1.422598
O8	C25	1.201530
N9	N11	1.341562
N9	C15	1.380386
N9	C18	1.358141
N10	H29	1.012144
N10	C16	1.396122
N11	C14	1.304991
N12	C14	1.338688
N12	C15	1.312636
N13	C18	1.292433
N13	C23	1.334721
C15	C20	1.406681
C16	C19	1.397725
C16	C17	1.399563
C17	C25	1.489536
C17	C21	1.389209
C19	C22	1.383068
C20	H30	1.078115
C20	C23	1.359216
C21	C24	1.383105
C21	H31	1.080664
C22	H32	1.081059
C22	C24	1.382779
C24	H33	1.080703
C26	H35	1.090504
C26	H34	1.088065
C26	C27	1.511160
C27	H36	1.089449
C27	H38	1.088261
C27	H37	1.090018
C28	H41	1.086341
C28	H40	1.090001
C28	H39	1.090525

Total SCF energy

	Value	Units
Total Energy	-2187.67163795	Eh
Nuclear Repulsion	3141.77012892	Eh
Electronic Energy	-5329.44176687	Eh
One Electron Energy	-9253.01498939	Eh
Two Electron Energy	3923.57322251	Eh
Potential Energy	-4368.74157767	Eh
Kinetic Energy	2181.06993972	Eh
Virial Ratio	2.00302682
Dispersion correction	-0.022765834	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.20911	14.18729	-1.02183
y	-26.15786	24.77004	-1.38782
z	-5.41209	4.17494	-1.23715
μ [Debye]			5.39239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67163795	Eh
Final Single Point Energy	-2187.69440378
Nuclear Repulsion	3141.77012892	Eh
Dispersion correction	-0.022765834	Eh

Report data

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