halosulfuron_CONF11_gas

Title:	halosulfuron_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426699
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15ClN6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
halosulfuron_CONF11_gas
Cl	4.403383	2.409652	-0.921741
S	1.270039	-1.780836	0.962852
O	1.156855	-1.316100	2.321507
O	1.635228	-3.142146	0.670146
O	2.286625	2.714387	1.212057
O	0.524119	1.343062	1.205609
O	0.411353	-1.958156	-1.865365
O	-5.768343	0.822463	-1.698159
O	-3.535062	0.517972	2.360478
N	3.388222	-1.170307	-0.700819
N	-0.190072	-1.421840	0.263079
N	4.158700	-0.180658	-1.124761
N	-1.637989	-1.081650	-1.521302
N	-3.701266	-0.137574	-1.610150
N	-2.570831	-0.290869	0.455741
C	2.409344	-0.728242	0.105594
C	2.556526	0.647324	0.220147
C	3.679981	0.911081	-0.579338
C	3.694323	-2.511728	-1.169552
C	1.671680	1.577639	0.930771
C	-0.402782	-1.525944	-1.086292
C	-2.677295	-0.477636	-0.847904
C	-4.714249	0.452691	-0.992910
C	-3.593014	0.305333	1.061652
C	1.515529	3.723159	1.850473
C	-4.725354	0.710697	0.372708
C	-5.771846	0.570592	-3.094272
C	-2.366622	0.122967	3.071374
H	-0.873618	-0.893827	0.818550
H	4.473895	-2.397958	-1.914616
H	4.053557	-3.134583	-0.355256
H	2.815374	-2.964462	-1.615041
H	-1.778163	-1.172787	-2.516304
H	2.179425	4.574945	1.965655
H	0.653665	4.011621	1.248229
H	1.166306	3.397922	2.830569
H	-5.556436	1.194077	0.862465
H	-4.949524	1.077411	-3.599867
H	-6.717666	0.961258	-3.459830
H	-5.710172	-0.495743	-3.313294
H	-2.202374	-0.953908	3.012930
H	-2.549912	0.396580	4.106683
H	-1.478127	0.640722	2.711181

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	C18	1.698901
S2	C16	1.772248
S2	N11	1.658458
S2	O3	1.440394
S2	O4	1.439515
O5	C25	1.421191
O5	C20	1.322677
O6	C20	1.203104
O7	C21	1.206888
O8	C27	1.418655
O8	C23	1.321068
O9	C28	1.423606
O9	C24	1.317392
N10	C19	1.453554
N10	C16	1.343103
N10	N12	1.323922
N11	C21	1.369995
N11	H29	1.026928
N12	C18	1.310936
N13	C21	1.382884
N13	C22	1.377844
N13	H33	1.008952
N14	C23	1.324965
N14	C22	1.321052
N15	C24	1.329452
N15	C22	1.321252
C16	C17	1.388152
C17	C20	1.467455
C17	C18	1.403886
C19	H31	1.086313
C19	H32	1.084426
C19	H30	1.084341
C23	C26	1.389821
C24	C26	1.386058
C25	H35	1.090283
C25	H36	1.090103
C25	H34	1.086077
C26	H37	1.078988
C27	H40	1.090342
C27	H38	1.090278
C27	H39	1.086659
C28	H41	1.090895
C28	H43	1.089602
C28	H42	1.086427

Total SCF energy

	Value	Units
Total Energy	-2218.06548234	Eh
Nuclear Repulsion	3245.40920080	Eh
Electronic Energy	-5463.47468314	Eh
One Electron Energy	-9501.33863361	Eh
Two Electron Energy	4037.86395048	Eh
Potential Energy	-4429.36383139	Eh
Kinetic Energy	2211.29834905	Eh
Virial Ratio	2.00306025
Dispersion correction	-0.024843474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.89897	20.43919	-1.45978
y	0.70746	0.35850	1.06596
z	1.83371	-2.15602	-0.32232
μ [Debye]			4.66690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2218.06548234	Eh
Final Single Point Energy	-2218.09032581
Nuclear Repulsion	3245.4092008	Eh
Dispersion correction	-0.024843474	Eh

Report data

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