cloransulam-methyl_CONF315_gas

Title:	cloransulam-methyl_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430631
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_CONF315_gas
Cl	1.270647	2.524650	-0.266977
S	0.563623	-1.239134	1.077738
F	-4.372049	2.294722	-3.041056
O	-4.334311	1.057911	1.305356
O	0.956933	-2.301281	0.186583
O	0.210313	-1.425315	2.457996
O	3.888763	-3.098903	-0.562476
O	3.852646	-2.059843	1.417171
N	-2.575280	0.550371	0.003763
N	1.757888	-0.099552	1.031292
N	-1.858563	-0.051517	0.964904
N	-0.759793	-0.110523	-1.018398
N	-4.361423	1.688208	-0.896901
C	-0.801792	-0.416606	0.286948
C	-1.898615	0.516148	-1.199158
C	2.529308	0.139325	-0.114074
C	3.443644	-0.811914	-0.573489
C	-3.801561	1.125483	0.122479
C	2.392251	1.333120	-0.820336
C	-2.506765	1.122312	-2.313533
C	4.160552	-0.570471	-1.738209
C	3.142705	1.591740	-1.953104
C	-3.720312	1.683665	-2.067833
C	4.020820	0.628320	-2.416318
C	3.727741	-2.044014	0.226261
C	-5.646291	1.621203	1.487050
C	-6.056019	1.357692	2.913519
C	4.141179	-4.338215	0.085967
H	1.665018	0.639787	1.714307
H	-2.027152	1.133031	-3.278984
H	4.852441	-1.315502	-2.104395
H	3.024533	2.531556	-2.473740
H	4.599729	0.816360	-3.309904
H	-5.610930	2.689679	1.266734
H	-6.336290	1.160603	0.777735
H	-7.046231	1.779245	3.083133
H	-6.104323	0.290632	3.125628
H	-5.368438	1.819064	3.620762
H	3.325983	-4.601196	0.759436
H	5.073375	-4.316517	0.651087
H	4.212365	-5.079278	-0.705234

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	1.727410
S2	O5	1.441182
S2	N10	1.651385
S2	C14	1.779399
S2	O6	1.436873
F3	C23	1.321104
O4	C18	1.299071
O4	C26	1.439306
O7	C28	1.421297
O7	C25	1.326961
O8	C25	1.197547
N9	C18	1.359637
N9	C15	1.380603
N9	N11	1.341546
N10	C16	1.401433
N10	H29	1.010820
N11	C14	1.307547
N12	C14	1.341409
N12	C15	1.312367
N13	C23	1.334963
N13	C18	1.291991
C15	C20	1.406809
C16	C19	1.393821
C16	C17	1.397114
C17	C21	1.388821
C17	C25	1.496122
C19	C22	1.383195
C20	H30	1.078072
C20	C23	1.359479
C21	C24	1.384361
C21	H31	1.080682
C22	C24	1.383413
C22	H32	1.080870
C24	H33	1.081199
C26	H34	1.091527
C26	C27	1.507358
C26	H35	1.091503
C27	H36	1.089493
C27	H38	1.088956
C27	H37	1.089009
C28	H41	1.086389
C28	H40	1.090331
C28	H39	1.089616

Total SCF energy

	Value	Units
Total Energy	-2187.67043471	Eh
Nuclear Repulsion	3125.35665925	Eh
Electronic Energy	-5313.02709396	Eh
One Electron Energy	-9220.33887762	Eh
Two Electron Energy	3907.31178366	Eh
Potential Energy	-4368.74715102	Eh
Kinetic Energy	2181.07671631	Eh
Virial Ratio	2.00302315
Dispersion correction	-0.022285497	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.46820	1.56524	-0.90296
y	-8.55121	9.80500	1.25379
z	7.27694	-8.31151	-1.03456
μ [Debye]			4.72641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2187.67043471	Eh
Final Single Point Energy	-2187.69272021
Nuclear Repulsion	3125.35665925	Eh
Dispersion correction	-0.022285497	Eh

Report data

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