CHLORSULFURON_12

Title:	CHLORSULFURON_12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285677
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C12H13ClN5O4S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

36
CHLORSULFURON_12
Cl	-1.904515	0.779327	1.860270
S	-2.529102	-1.243256	-0.659616
O	-2.238559	-2.076873	0.467389
O	-2.979237	-1.785555	-1.883792
O	0.241810	-1.461519	0.648999
O	5.272250	1.856765	-1.018426
N	-1.024260	-0.522099	-1.023851
N	1.188043	0.015702	-0.768945
N	2.932457	-0.974637	0.478645
N	3.248844	0.938065	-0.877112
N	5.063800	0.015676	0.321129
C	-3.557562	0.100646	-0.217150
C	-3.313793	0.933484	0.879539
C	-4.699710	0.278007	-0.994908
C	-4.218467	1.932103	1.187380
C	-5.600535	1.276475	-0.675217
C	0.139687	-0.678545	-0.351690
C	-5.357891	2.097373	0.414147
C	2.545336	-0.028489	-0.336947
C	4.238219	-0.908384	0.788921
C	4.533054	0.913086	-0.505719
C	4.772965	-1.948760	1.708325
C	6.664668	1.902584	-0.669775
H	-1.007343	-0.027700	-1.903886
H	-4.875094	-0.376269	-1.836998
H	-4.025934	2.575499	2.034563
H	-6.489827	1.408025	-1.275458
H	-6.059799	2.879786	0.670771
H	1.048068	0.725678	-1.473144
H	4.655388	-2.930777	1.248679
H	5.820717	-1.767593	1.925625
H	4.192347	-1.956008	2.630537
H	7.162669	0.987648	-0.982885
H	6.781046	2.034075	0.403692
H	7.059449	2.758130	-1.206906
H	-0.625486	-1.903677	0.826866

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.723851
S2	C12	1.749165
S2	N7	1.708006
S2	O3	1.431598
S2	O4	1.412557
O5	C17	1.274698
O5	H36	0.989617
O6	C23	1.436135
O6	C21	1.303767
N7	C17	1.353162
N7	H24	1.009544
N8	C19	1.425068
N8	C17	1.324814
N8	H29	1.009730
N9	C20	1.343754
N9	C19	1.307765
N10	C21	1.337068
N10	C19	1.311842
N11	C21	1.330682
N11	C20	1.324500
C12	C13	1.398488
C12	C14	1.393150
C13	C15	1.382187
C14	C16	1.382254
C14	H25	1.080718
C15	C18	1.386900
C15	H26	1.081086
C16	C18	1.385447
C16	H27	1.080942
C18	H28	1.081989
C20	C22	1.487830
C22	H30	1.090622
C22	H32	1.089791
C22	H31	1.085276
C23	H34	1.087734
C23	H33	1.087727
C23	H35	1.084583

Total SCF energy

	Value	Units
Total Energy	-1898.05951812	Eh
Nuclear Repulsion	2277.86042355	Eh
Electronic Energy	-4175.91994168	Eh
One Electron Energy	-7107.59823185	Eh
Two Electron Energy	2931.67829017	Eh
Potential Energy	-3790.54515524	Eh
Kinetic Energy	1892.48563712	Eh
Virial Ratio	2.00294527
Dispersion correction	-0.016064379	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	15.99486	-16.44105	-0.44619
y	3.07457	-1.88464	1.18993
z	-1.69641	1.16251	-0.53390
μ [Debye]			3.50368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1898.05951812	Eh
Final Single Point Energy	-1898.07558737
Nuclear Repulsion	2277.86042355	Eh
Zero point vibrational energy	0.26762375	Eh
Dispersion correction	-0.016064379	Eh


Total enthalpy	-1897.78566139	Eh
Final Gibbs free energy	-1897.85698776	Eh

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